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_310-b4f17e42/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_310-b4f17e42/inputs/seq.fa: 2 curr_seq: _AAUAUGUGUGUGUGUAUGCAU_ curr_seq: _AUGCAUACACACACACAUAUU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AAUAUGUGUGUGUGUAUGCAU chainId: B, chainSeq: AUGCAUACACACACACAUAUU 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_310-b4f17e42/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_310-b4f17e42/inputs/seq.fa: 2 curr_seq: _AAUAUGUGUGUGUGUAUGCAU_ curr_seq: _AUGCAUACACACACACAUAUU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AAUAUGUGUGUGUGUAUGCAU chainId: B, chainSeq: AUGCAUACACACACACAUAUU 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_310-b4f17e42/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_310-b4f17e42/inputs/seq.fa: 2 curr_seq: _AAUAUGUGUGUGUGUAUGCAU_ curr_seq: _AUGCAUACACACACACAUAUU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AAUAUGUGUGUGUGUAUGCAU chainId: B, chainSeq: AUGCAUACACACACACAUAUU 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_310-b4f17e42/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_310-b4f17e42/inputs/seq.fa: 2 curr_seq: _AAUAUGUGUGUGUGUAUGCAU_ curr_seq: _AUGCAUACACACACACAUAUU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AAUAUGUGUGUGUGUAUGCAU chainId: B, chainSeq: AUGCAUACACACACACAUAUU 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_310-b4f17e42/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_310-b4f17e42/inputs/seq.fa: 2 curr_seq: _AAUAUGUGUGUGUGUAUGCAU_ curr_seq: _AUGCAUACACACACACAUAUU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AAUAUGUGUGUGUGUAUGCAU chainId: B, chainSeq: AUGCAUACACACACACAUAUU 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_310-b4f17e42/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_310-b4f17e42/inputs/seq.fa: 2 curr_seq: _AAUAUGUGUGUGUGUAUGCAU_ curr_seq: _AUGCAUACACACACACAUAUU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AAUAUGUGUGUGUGUAUGCAU chainId: B, chainSeq: AUGCAUACACACACACAUAUU 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_310-b4f17e42/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_310-b4f17e42/inputs/seq.fa: 2 curr_seq: _AAUAUGUGUGUGUGUAUGCAU_ curr_seq: _AUGCAUACACACACACAUAUU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AAUAUGUGUGUGUGUAUGCAU chainId: B, chainSeq: AUGCAUACACACACACAUAUU 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_310-b4f17e42/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_310-b4f17e42/inputs/seq.fa: 2 curr_seq: _AAUAUGUGUGUGUGUAUGCAU_ curr_seq: _AUGCAUACACACACACAUAUU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AAUAUGUGUGUGUGUAUGCAU chainId: B, chainSeq: AUGCAUACACACACACAUAUU 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_310-b4f17e42/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_310-b4f17e42/inputs/seq.fa: 2 curr_seq: _AAUAUGUGUGUGUGUAUGCAU_ curr_seq: _AUGCAUACACACACACAUAUU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AAUAUGUGUGUGUGUAUGCAU chainId: B, chainSeq: AUGCAUACACACACACAUAUU 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_310-b4f17e42/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_310-b4f17e42/inputs/seq.fa: 2 curr_seq: _AAUAUGUGUGUGUGUAUGCAU_ curr_seq: _AUGCAUACACACACACAUAUU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AAUAUGUGUGUGUGUAUGCAU chainId: B, chainSeq: AUGCAUACACACACACAUAUU 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: 657.487898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 657.487898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.166123 (E_RNA) where: Base-Base interactions energy: 0.951 where: short stacking energy: 0.951 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: 757.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 63.154 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 657.487898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 657.487898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.166123 (E_RNA) where: Base-Base interactions energy: 0.951 where: short stacking energy: 0.951 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: 757.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 63.154 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 657.487898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 657.487898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.166123 (E_RNA) where: Base-Base interactions energy: 0.951 where: short stacking energy: 0.951 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: 757.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 63.154 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 657.487898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 657.487898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.166123 (E_RNA) where: Base-Base interactions energy: 0.951 where: short stacking energy: 0.951 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: 757.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 63.154 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 657.487898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 657.487898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.166123 (E_RNA) where: Base-Base interactions energy: 0.951 where: short stacking energy: 0.951 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: 757.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 63.154 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 657.487898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 657.487898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.166123 (E_RNA) where: Base-Base interactions energy: 0.951 where: short stacking energy: 0.951 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: 757.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 63.154 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 657.487898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 657.487898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.166123 (E_RNA) where: Base-Base interactions energy: 0.951 where: short stacking energy: 0.951 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: 757.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 63.154 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 657.487898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 657.487898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.166123 (E_RNA) where: Base-Base interactions energy: 0.951 where: short stacking energy: 0.951 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: 757.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 63.154 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 657.487898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 657.487898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.166123 (E_RNA) where: Base-Base interactions energy: 0.951 where: short stacking energy: 0.951 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: 757.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 63.154 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 657.487898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 657.487898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.166123 (E_RNA) where: Base-Base interactions energy: 0.951 where: short stacking energy: 0.951 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: 757.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 63.154 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -350.751859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.751859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.212027 (E_RNA) where: Base-Base interactions energy: -241.603 where: short stacking energy: -83.801 Base-Backbone interact. energy: -0.103 local terms energy: -120.540530 where: bonds (distance) C4'-P energy: -20.604 bonds (distance) P-C4' energy: -31.187 flat angles C4'-P-C4' energy: -28.238 flat angles P-C4'-P energy: -14.019 tors. eta vs tors. theta energy: -26.492 Dist. restrs. and SS energy: 11.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -340.909138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.909138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.454945 (E_RNA) where: Base-Base interactions energy: -232.078 where: short stacking energy: -102.318 Base-Backbone interact. energy: -0.767 local terms energy: -123.846032 where: bonds (distance) C4'-P energy: -24.336 bonds (distance) P-C4' energy: -29.354 flat angles C4'-P-C4' energy: -26.845 flat angles P-C4'-P energy: -17.083 tors. eta vs tors. theta energy: -26.227 Dist. restrs. and SS energy: 15.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -368.852283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.852283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.508069 (E_RNA) where: Base-Base interactions energy: -257.883 where: short stacking energy: -85.047 Base-Backbone interact. energy: -0.551 local terms energy: -118.506578 where: bonds (distance) C4'-P energy: -24.177 bonds (distance) P-C4' energy: -29.286 flat angles C4'-P-C4' energy: -20.093 flat angles P-C4'-P energy: -20.824 tors. eta vs tors. theta energy: -24.127 Dist. restrs. and SS energy: 7.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.433 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -328.655457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.655457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.223000 (E_RNA) where: Base-Base interactions energy: -248.853 where: short stacking energy: -77.177 Base-Backbone interact. energy: -0.896 local terms energy: -92.850659 where: bonds (distance) C4'-P energy: -18.160 bonds (distance) P-C4' energy: -20.258 flat angles C4'-P-C4' energy: -22.602 flat angles P-C4'-P energy: -10.120 tors. eta vs tors. theta energy: -21.711 Dist. restrs. and SS energy: 12.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.377 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -288.985843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.985843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.932945 (E_RNA) where: Base-Base interactions energy: -198.973 where: short stacking energy: -74.000 Base-Backbone interact. energy: -0.419 local terms energy: -103.541125 where: bonds (distance) C4'-P energy: -27.373 bonds (distance) P-C4' energy: -25.633 flat angles C4'-P-C4' energy: -11.124 flat angles P-C4'-P energy: -17.946 tors. eta vs tors. theta energy: -21.465 Dist. restrs. and SS energy: 13.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -316.229991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.229991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.447571 (E_RNA) where: Base-Base interactions energy: -215.565 where: short stacking energy: -81.849 Base-Backbone interact. energy: -0.376 local terms energy: -114.834613 where: bonds (distance) C4'-P energy: -29.274 bonds (distance) P-C4' energy: -27.245 flat angles C4'-P-C4' energy: -19.016 flat angles P-C4'-P energy: -15.216 tors. eta vs tors. theta energy: -24.083 Dist. restrs. and SS energy: 13.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.327 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -328.543802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.543802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.827863 (E_RNA) where: Base-Base interactions energy: -226.636 where: short stacking energy: -84.352 Base-Backbone interact. energy: -0.608 local terms energy: -115.583816 where: bonds (distance) C4'-P energy: -27.564 bonds (distance) P-C4' energy: -22.656 flat angles C4'-P-C4' energy: -25.214 flat angles P-C4'-P energy: -14.818 tors. eta vs tors. theta energy: -25.332 Dist. restrs. and SS energy: 14.284 (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: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -328.875390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.875390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.353950 (E_RNA) where: Base-Base interactions energy: -235.853 where: short stacking energy: -95.564 Base-Backbone interact. energy: -0.678 local terms energy: -104.823093 where: bonds (distance) C4'-P energy: -24.371 bonds (distance) P-C4' energy: -25.864 flat angles C4'-P-C4' energy: -13.724 flat angles P-C4'-P energy: -14.456 tors. eta vs tors. theta energy: -26.408 Dist. restrs. and SS energy: 12.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -242.825133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.825133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.789965 (E_RNA) where: Base-Base interactions energy: -178.049 where: short stacking energy: -70.692 Base-Backbone interact. energy: -1.456 local terms energy: -84.876143 where: bonds (distance) C4'-P energy: -14.985 bonds (distance) P-C4' energy: -24.379 flat angles C4'-P-C4' energy: -23.796 flat angles P-C4'-P energy: -13.002 tors. eta vs tors. theta energy: -8.714 Dist. restrs. and SS energy: 20.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.591 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -176.917781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.917781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.850904 (E_RNA) where: Base-Base interactions energy: -119.230 where: short stacking energy: -49.960 Base-Backbone interact. energy: -1.170 local terms energy: -80.450798 where: bonds (distance) C4'-P energy: -23.075 bonds (distance) P-C4' energy: -23.413 flat angles C4'-P-C4' energy: -12.587 flat angles P-C4'-P energy: -12.441 tors. eta vs tors. theta energy: -8.936 Dist. restrs. and SS energy: 23.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -369.923328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.923328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.613795 (E_RNA) where: Base-Base interactions energy: -268.874 where: short stacking energy: -99.001 Base-Backbone interact. energy: -0.286 local terms energy: -116.454468 where: bonds (distance) C4'-P energy: -30.610 bonds (distance) P-C4' energy: -26.172 flat angles C4'-P-C4' energy: -27.270 flat angles P-C4'-P energy: -11.481 tors. eta vs tors. theta energy: -20.921 Dist. restrs. and SS energy: 15.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -429.241769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.241769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.016243 (E_RNA) where: Base-Base interactions energy: -304.140 where: short stacking energy: -116.532 Base-Backbone interact. energy: -0.318 local terms energy: -132.558181 where: bonds (distance) C4'-P energy: -30.627 bonds (distance) P-C4' energy: -31.114 flat angles C4'-P-C4' energy: -25.600 flat angles P-C4'-P energy: -17.448 tors. eta vs tors. theta energy: -27.770 Dist. restrs. and SS energy: 7.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -391.975696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.975696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.716160 (E_RNA) where: Base-Base interactions energy: -288.075 where: short stacking energy: -95.690 Base-Backbone interact. energy: 0.680 local terms energy: -111.321591 where: bonds (distance) C4'-P energy: -24.034 bonds (distance) P-C4' energy: -25.811 flat angles C4'-P-C4' energy: -27.163 flat angles P-C4'-P energy: -18.403 tors. eta vs tors. theta energy: -15.911 Dist. restrs. and SS energy: 6.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -399.327676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.327676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.717835 (E_RNA) where: Base-Base interactions energy: -295.276 where: short stacking energy: -106.979 Base-Backbone interact. energy: -0.363 local terms energy: -111.078808 where: bonds (distance) C4'-P energy: -22.189 bonds (distance) P-C4' energy: -25.560 flat angles C4'-P-C4' energy: -25.562 flat angles P-C4'-P energy: -10.412 tors. eta vs tors. theta energy: -27.356 Dist. restrs. and SS energy: 7.390 (S_DIST_RNA) chem. 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: -405.344844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.344844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.246092 (E_RNA) where: Base-Base interactions energy: -301.316 where: short stacking energy: -108.347 Base-Backbone interact. energy: -0.169 local terms energy: -111.993097 where: bonds (distance) C4'-P energy: -23.899 bonds (distance) P-C4' energy: -25.148 flat angles C4'-P-C4' energy: -20.270 flat angles P-C4'-P energy: -16.490 tors. eta vs tors. theta energy: -26.186 Dist. restrs. and SS energy: 6.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.232 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -382.045562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.045562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.300211 (E_RNA) where: Base-Base interactions energy: -277.338 where: short stacking energy: -108.859 Base-Backbone interact. energy: 1.865 local terms energy: -121.827152 where: bonds (distance) C4'-P energy: -21.751 bonds (distance) P-C4' energy: -26.759 flat angles C4'-P-C4' energy: -25.489 flat angles P-C4'-P energy: -16.952 tors. eta vs tors. theta energy: -30.876 Dist. restrs. and SS energy: 15.255 (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: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -332.767185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.767185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.370400 (E_RNA) where: Base-Base interactions energy: -256.064 where: short stacking energy: -92.617 Base-Backbone interact. energy: -0.165 local terms energy: -88.705951 where: bonds (distance) C4'-P energy: -17.140 bonds (distance) P-C4' energy: -18.754 flat angles C4'-P-C4' energy: -19.106 flat angles P-C4'-P energy: -9.471 tors. eta vs tors. theta energy: -24.234 Dist. restrs. and SS energy: 9.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.565 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -338.315942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.315942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.243677 (E_RNA) where: Base-Base interactions energy: -249.796 where: short stacking energy: -98.111 Base-Backbone interact. energy: 0.428 local terms energy: -106.051713 where: bonds (distance) C4'-P energy: -24.538 bonds (distance) P-C4' energy: -19.567 flat angles C4'-P-C4' energy: -26.260 flat angles P-C4'-P energy: -9.251 tors. eta vs tors. theta energy: -26.435 Dist. restrs. and SS energy: 16.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -316.349714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.349714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.520141 (E_RNA) where: Base-Base interactions energy: -245.011 where: short stacking energy: -90.015 Base-Backbone interact. energy: -0.346 local terms energy: -86.163227 where: bonds (distance) C4'-P energy: -21.671 bonds (distance) P-C4' energy: -21.265 flat angles C4'-P-C4' energy: -13.517 flat angles P-C4'-P energy: -9.611 tors. eta vs tors. theta energy: -20.100 Dist. restrs. and SS energy: 15.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -319.951488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.951488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.343377 (E_RNA) where: Base-Base interactions energy: -222.772 where: short stacking energy: -83.909 Base-Backbone interact. energy: -1.065 local terms energy: -114.505698 where: bonds (distance) C4'-P energy: -22.441 bonds (distance) P-C4' energy: -26.193 flat angles C4'-P-C4' energy: -27.362 flat angles P-C4'-P energy: -17.719 tors. eta vs tors. theta energy: -20.791 Dist. restrs. and SS energy: 18.392 (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: 3 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -458.058122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.058122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.787061 (E_RNA) where: Base-Base interactions energy: -332.888 where: short stacking energy: -118.781 Base-Backbone interact. energy: -0.338 local terms energy: -130.560852 where: bonds (distance) C4'-P energy: -29.605 bonds (distance) P-C4' energy: -31.637 flat angles C4'-P-C4' energy: -25.506 flat angles P-C4'-P energy: -14.959 tors. eta vs tors. theta energy: -28.854 Dist. restrs. and SS energy: 5.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -363.424321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.424321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.474765 (E_RNA) where: Base-Base interactions energy: -254.929 where: short stacking energy: -111.263 Base-Backbone interact. energy: -0.453 local terms energy: -127.836886 where: bonds (distance) C4'-P energy: -26.347 bonds (distance) P-C4' energy: -31.645 flat angles C4'-P-C4' energy: -27.973 flat angles P-C4'-P energy: -12.681 tors. eta vs tors. theta energy: -29.191 Dist. restrs. and SS energy: 19.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.744 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -431.231767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.231767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.555324 (E_RNA) where: Base-Base interactions energy: -324.116 where: short stacking energy: -117.934 Base-Backbone interact. energy: -0.389 local terms energy: -114.050009 where: bonds (distance) C4'-P energy: -26.627 bonds (distance) P-C4' energy: -25.962 flat angles C4'-P-C4' energy: -23.033 flat angles P-C4'-P energy: -10.472 tors. eta vs tors. theta energy: -27.956 Dist. restrs. and SS energy: 7.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -384.130884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.130884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.657703 (E_RNA) where: Base-Base interactions energy: -283.411 where: short stacking energy: -100.656 Base-Backbone interact. energy: -0.213 local terms energy: -111.547476 where: bonds (distance) C4'-P energy: -22.334 bonds (distance) P-C4' energy: -26.280 flat angles C4'-P-C4' energy: -25.944 flat angles P-C4'-P energy: -13.116 tors. eta vs tors. theta energy: -23.874 Dist. restrs. and SS energy: 8.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.514 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -419.350325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.350325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.428876 (E_RNA) where: Base-Base interactions energy: -304.578 where: short stacking energy: -115.728 Base-Backbone interact. energy: -0.094 local terms energy: -122.756727 where: bonds (distance) C4'-P energy: -24.737 bonds (distance) P-C4' energy: -23.807 flat angles C4'-P-C4' energy: -23.093 flat angles P-C4'-P energy: -20.979 tors. eta vs tors. theta energy: -30.140 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: 6, replica: 5 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -397.305467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.305467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.958440 (E_RNA) where: Base-Base interactions energy: -285.940 where: short stacking energy: -106.557 Base-Backbone interact. energy: -0.710 local terms energy: -121.309161 where: bonds (distance) C4'-P energy: -30.309 bonds (distance) P-C4' energy: -21.637 flat angles C4'-P-C4' energy: -25.839 flat angles P-C4'-P energy: -15.281 tors. eta vs tors. theta energy: -28.242 Dist. restrs. and SS energy: 10.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -366.953127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.953127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.296705 (E_RNA) where: Base-Base interactions energy: -279.099 where: short stacking energy: -102.507 Base-Backbone interact. energy: -1.216 local terms energy: -91.981469 where: bonds (distance) C4'-P energy: -18.671 bonds (distance) P-C4' energy: -25.000 flat angles C4'-P-C4' energy: -19.096 flat angles P-C4'-P energy: -8.932 tors. eta vs tors. theta energy: -20.281 Dist. restrs. and SS energy: 5.344 (S_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: 4 Temperature: 1.250000 Total energy: -352.037768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.037768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.362107 (E_RNA) where: Base-Base interactions energy: -260.854 where: short stacking energy: -93.340 Base-Backbone interact. energy: -0.277 local terms energy: -106.864521 where: bonds (distance) C4'-P energy: -27.146 bonds (distance) P-C4' energy: -22.256 flat angles C4'-P-C4' energy: -17.351 flat angles P-C4'-P energy: -13.068 tors. eta vs tors. theta energy: -27.043 Dist. restrs. and SS energy: 15.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.633 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -408.757998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.757998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.965641 (E_RNA) where: Base-Base interactions energy: -305.326 where: short stacking energy: -103.571 Base-Backbone interact. energy: -0.211 local terms energy: -107.428637 where: bonds (distance) C4'-P energy: -21.558 bonds (distance) P-C4' energy: -19.715 flat angles C4'-P-C4' energy: -19.586 flat angles P-C4'-P energy: -19.358 tors. eta vs tors. theta energy: -27.212 Dist. restrs. and SS energy: 4.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -316.892370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.892370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.373115 (E_RNA) where: Base-Base interactions energy: -231.828 where: short stacking energy: -80.247 Base-Backbone interact. energy: -1.297 local terms energy: -95.621650 where: bonds (distance) C4'-P energy: -17.407 bonds (distance) P-C4' energy: -22.137 flat angles C4'-P-C4' energy: -21.323 flat angles P-C4'-P energy: -15.378 tors. eta vs tors. theta energy: -19.376 Dist. restrs. and SS energy: 11.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.374 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -463.254358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.254358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.317987 (E_RNA) where: Base-Base interactions energy: -348.700 where: short stacking energy: -134.900 Base-Backbone interact. energy: 0.565 local terms energy: -121.380565 where: bonds (distance) C4'-P energy: -23.463 bonds (distance) P-C4' energy: -26.330 flat angles C4'-P-C4' energy: -20.739 flat angles P-C4'-P energy: -16.013 tors. eta vs tors. theta energy: -34.836 Dist. restrs. and SS energy: 6.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -445.151630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.151630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.967427 (E_RNA) where: Base-Base interactions energy: -328.286 where: short stacking energy: -120.978 Base-Backbone interact. energy: 0.436 local terms energy: -124.117301 where: bonds (distance) C4'-P energy: -26.317 bonds (distance) P-C4' energy: -25.896 flat angles C4'-P-C4' energy: -21.706 flat angles P-C4'-P energy: -18.506 tors. eta vs tors. theta energy: -31.691 Dist. restrs. and SS energy: 6.816 (S_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: -415.627460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.627460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.873217 (E_RNA) where: Base-Base interactions energy: -307.030 where: short stacking energy: -110.877 Base-Backbone interact. energy: -0.023 local terms energy: -115.077571 where: bonds (distance) C4'-P energy: -25.739 bonds (distance) P-C4' energy: -21.340 flat angles C4'-P-C4' energy: -29.686 flat angles P-C4'-P energy: -13.269 tors. eta vs tors. theta energy: -25.044 Dist. restrs. and SS energy: 5.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.257 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -451.659358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.659358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.409019 (E_RNA) where: Base-Base interactions energy: -335.773 where: short stacking energy: -127.331 Base-Backbone interact. energy: -0.158 local terms energy: -120.477343 where: bonds (distance) C4'-P energy: -23.714 bonds (distance) P-C4' energy: -24.983 flat angles C4'-P-C4' energy: -17.523 flat angles P-C4'-P energy: -19.573 tors. eta vs tors. theta energy: -34.684 Dist. restrs. and SS energy: 4.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -376.273144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.273144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.327320 (E_RNA) where: Base-Base interactions energy: -273.237 where: short stacking energy: -93.635 Base-Backbone interact. energy: -0.091 local terms energy: -106.999247 where: bonds (distance) C4'-P energy: -27.792 bonds (distance) P-C4' energy: -27.919 flat angles C4'-P-C4' energy: -21.977 flat angles P-C4'-P energy: -11.213 tors. eta vs tors. theta energy: -18.099 Dist. restrs. and SS energy: 4.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -393.289768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.289768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.379978 (E_RNA) where: Base-Base interactions energy: -289.082 where: short stacking energy: -100.794 Base-Backbone interact. energy: -0.540 local terms energy: -113.758610 where: bonds (distance) C4'-P energy: -21.321 bonds (distance) P-C4' energy: -22.371 flat angles C4'-P-C4' energy: -24.836 flat angles P-C4'-P energy: -17.193 tors. eta vs tors. theta energy: -28.037 Dist. restrs. and SS energy: 10.090 (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: 5 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -411.505997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.505997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.674713 (E_RNA) where: Base-Base interactions energy: -303.383 where: short stacking energy: -104.104 Base-Backbone interact. energy: -0.292 local terms energy: -115.000017 where: bonds (distance) C4'-P energy: -22.666 bonds (distance) P-C4' energy: -27.873 flat angles C4'-P-C4' energy: -21.162 flat angles P-C4'-P energy: -15.161 tors. eta vs tors. theta energy: -28.139 Dist. restrs. and SS energy: 7.169 (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: 5 Temperature: 1.250000 Total energy: -437.049655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.049655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.829120 (E_RNA) where: Base-Base interactions energy: -330.019 where: short stacking energy: -121.735 Base-Backbone interact. energy: -0.233 local terms energy: -111.219514 where: bonds (distance) C4'-P energy: -14.514 bonds (distance) P-C4' energy: -23.310 flat angles C4'-P-C4' energy: -16.364 flat angles P-C4'-P energy: -20.348 tors. eta vs tors. theta energy: -36.683 Dist. restrs. and SS energy: 3.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.643 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -385.837235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.837235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.853554 (E_RNA) where: Base-Base interactions energy: -287.259 where: short stacking energy: -109.647 Base-Backbone interact. energy: -0.144 local terms energy: -107.091882 where: bonds (distance) C4'-P energy: -15.348 bonds (distance) P-C4' energy: -21.997 flat angles C4'-P-C4' energy: -19.092 flat angles P-C4'-P energy: -15.960 tors. eta vs tors. theta energy: -34.694 Dist. restrs. and SS energy: 8.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.641 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -325.137300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.137300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.299862 (E_RNA) where: Base-Base interactions energy: -240.119 where: short stacking energy: -92.850 Base-Backbone interact. energy: -1.874 local terms energy: -104.307185 where: bonds (distance) C4'-P energy: -24.695 bonds (distance) P-C4' energy: -23.092 flat angles C4'-P-C4' energy: -22.013 flat angles P-C4'-P energy: -13.950 tors. eta vs tors. theta energy: -20.557 Dist. restrs. and SS energy: 21.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -472.644952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.644952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.322918 (E_RNA) where: Base-Base interactions energy: -344.733 where: short stacking energy: -133.695 Base-Backbone interact. energy: -0.063 local terms energy: -134.526374 where: bonds (distance) C4'-P energy: -27.875 bonds (distance) P-C4' energy: -28.165 flat angles C4'-P-C4' energy: -29.094 flat angles P-C4'-P energy: -17.924 tors. eta vs tors. theta energy: -31.468 Dist. restrs. and SS energy: 6.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -465.151644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.151644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.575552 (E_RNA) where: Base-Base interactions energy: -341.406 where: short stacking energy: -127.372 Base-Backbone interact. energy: 2.172 local terms energy: -130.341465 where: bonds (distance) C4'-P energy: -24.640 bonds (distance) P-C4' energy: -28.357 flat angles C4'-P-C4' energy: -26.696 flat angles P-C4'-P energy: -17.734 tors. eta vs tors. theta energy: -32.915 Dist. restrs. and SS energy: 4.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -478.672035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.672035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.762612 (E_RNA) where: Base-Base interactions energy: -346.014 where: short stacking energy: -141.770 Base-Backbone interact. energy: -0.063 local terms energy: -136.686557 where: bonds (distance) C4'-P energy: -27.427 bonds (distance) P-C4' energy: -30.734 flat angles C4'-P-C4' energy: -23.855 flat angles P-C4'-P energy: -17.411 tors. eta vs tors. theta energy: -37.260 Dist. restrs. and SS energy: 4.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -411.629730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.629730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.579647 (E_RNA) where: Base-Base interactions energy: -305.805 where: short stacking energy: -111.933 Base-Backbone interact. energy: -0.422 local terms energy: -113.281228 where: bonds (distance) C4'-P energy: -24.455 bonds (distance) P-C4' energy: -24.901 flat angles C4'-P-C4' energy: -21.655 flat angles P-C4'-P energy: -12.549 tors. eta vs tors. theta energy: -29.722 Dist. restrs. and SS energy: 5.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.929 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -398.145051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.145051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.107513 (E_RNA) where: Base-Base interactions energy: -278.701 where: short stacking energy: -111.512 Base-Backbone interact. energy: -0.573 local terms energy: -136.833549 where: bonds (distance) C4'-P energy: -27.337 bonds (distance) P-C4' energy: -30.897 flat angles C4'-P-C4' energy: -27.959 flat angles P-C4'-P energy: -19.240 tors. eta vs tors. theta energy: -31.400 Dist. restrs. and SS energy: 17.962 (S_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: 6 Temperature: 1.150000 Total energy: -351.300946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.300946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.805030 (E_RNA) where: Base-Base interactions energy: -249.380 where: short stacking energy: -93.693 Base-Backbone interact. energy: -0.306 local terms energy: -113.165961 where: bonds (distance) C4'-P energy: -27.573 bonds (distance) P-C4' energy: -26.682 flat angles C4'-P-C4' energy: -22.452 flat angles P-C4'-P energy: -12.172 tors. eta vs tors. theta energy: -24.288 Dist. restrs. and SS energy: 8.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.047 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -478.699267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.699267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.538315 (E_RNA) where: Base-Base interactions energy: -363.230 where: short stacking energy: -135.781 Base-Backbone interact. energy: -0.778 local terms energy: -117.799642 where: bonds (distance) C4'-P energy: -14.350 bonds (distance) P-C4' energy: -29.864 flat angles C4'-P-C4' energy: -14.992 flat angles P-C4'-P energy: -20.783 tors. eta vs tors. theta energy: -37.811 Dist. restrs. and SS energy: 1.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.269 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -423.054079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.054079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.009207 (E_RNA) where: Base-Base interactions energy: -314.329 where: short stacking energy: -111.568 Base-Backbone interact. energy: 0.324 local terms energy: -120.332087 where: bonds (distance) C4'-P energy: -26.626 bonds (distance) P-C4' energy: -16.693 flat angles C4'-P-C4' energy: -27.216 flat angles P-C4'-P energy: -14.260 tors. eta vs tors. theta energy: -35.538 Dist. restrs. and SS energy: 10.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.328 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -443.077336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.077336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.307187 (E_RNA) where: Base-Base interactions energy: -331.249 where: short stacking energy: -125.419 Base-Backbone interact. energy: -0.250 local terms energy: -113.807708 where: bonds (distance) C4'-P energy: -18.360 bonds (distance) P-C4' energy: -19.303 flat angles C4'-P-C4' energy: -21.449 flat angles P-C4'-P energy: -19.827 tors. eta vs tors. theta energy: -34.869 Dist. restrs. and SS energy: 2.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -337.904476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.904476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.653640 (E_RNA) where: Base-Base interactions energy: -242.663 where: short stacking energy: -86.708 Base-Backbone interact. energy: -1.854 local terms energy: -107.136213 where: bonds (distance) C4'-P energy: -19.831 bonds (distance) P-C4' energy: -25.305 flat angles C4'-P-C4' energy: -13.747 flat angles P-C4'-P energy: -18.046 tors. eta vs tors. theta energy: -30.208 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: 7 Temperature: 0.900000 Total energy: -491.318504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.318504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.084979 (E_RNA) where: Base-Base interactions energy: -360.056 where: short stacking energy: -134.780 Base-Backbone interact. energy: -0.835 local terms energy: -136.194058 where: bonds (distance) C4'-P energy: -27.687 bonds (distance) P-C4' energy: -30.971 flat angles C4'-P-C4' energy: -25.461 flat angles P-C4'-P energy: -18.453 tors. eta vs tors. theta energy: -33.621 Dist. restrs. and SS energy: 5.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -486.219136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.219136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.829768 (E_RNA) where: Base-Base interactions energy: -348.514 where: short stacking energy: -128.520 Base-Backbone interact. energy: -0.066 local terms energy: -140.249631 where: bonds (distance) C4'-P energy: -29.561 bonds (distance) P-C4' energy: -30.934 flat angles C4'-P-C4' energy: -26.065 flat angles P-C4'-P energy: -20.023 tors. eta vs tors. theta energy: -33.667 Dist. restrs. and SS energy: 2.611 (S_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: 7 Temperature: 1.000000 Total energy: -455.016136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.016136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.603517 (E_RNA) where: Base-Base interactions energy: -330.572 where: short stacking energy: -108.884 Base-Backbone interact. energy: 0.512 local terms energy: -131.543328 where: bonds (distance) C4'-P energy: -25.681 bonds (distance) P-C4' energy: -30.425 flat angles C4'-P-C4' energy: -30.379 flat angles P-C4'-P energy: -15.627 tors. eta vs tors. theta energy: -29.431 Dist. restrs. and SS energy: 6.587 (S_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: 7 Temperature: 1.050000 Total energy: -433.385950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.385950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.454210 (E_RNA) where: Base-Base interactions energy: -318.673 where: short stacking energy: -118.502 Base-Backbone interact. energy: -0.795 local terms energy: -125.985656 where: bonds (distance) C4'-P energy: -19.909 bonds (distance) P-C4' energy: -32.395 flat angles C4'-P-C4' energy: -24.777 flat angles P-C4'-P energy: -16.485 tors. eta vs tors. theta energy: -32.419 Dist. restrs. and SS energy: 12.068 (S_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: -399.987732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.987732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.884093 (E_RNA) where: Base-Base interactions energy: -285.297 where: short stacking energy: -113.551 Base-Backbone interact. energy: -0.291 local terms energy: -125.786567 where: bonds (distance) C4'-P energy: -27.743 bonds (distance) P-C4' energy: -23.949 flat angles C4'-P-C4' energy: -26.121 flat angles P-C4'-P energy: -14.289 tors. eta vs tors. theta energy: -33.685 Dist. restrs. and SS energy: 10.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.490 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -496.576585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.576585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.469088 (E_RNA) where: Base-Base interactions energy: -369.521 where: short stacking energy: -127.318 Base-Backbone interact. energy: -0.038 local terms energy: -130.328353 where: bonds (distance) C4'-P energy: -21.282 bonds (distance) P-C4' energy: -17.301 flat angles C4'-P-C4' energy: -32.395 flat angles P-C4'-P energy: -21.129 tors. eta vs tors. theta energy: -38.221 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.419 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -385.886339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.886339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.804883 (E_RNA) where: Base-Base interactions energy: -288.452 where: short stacking energy: -99.724 Base-Backbone interact. energy: 0.259 local terms energy: -106.611063 where: bonds (distance) C4'-P energy: -28.611 bonds (distance) P-C4' energy: -20.062 flat angles C4'-P-C4' energy: -19.064 flat angles P-C4'-P energy: -13.148 tors. eta vs tors. theta energy: -25.726 Dist. restrs. and SS energy: 8.919 (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: 6 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -457.476502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.476502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.501612 (E_RNA) where: Base-Base interactions energy: -336.331 where: short stacking energy: -116.215 Base-Backbone interact. energy: -0.203 local terms energy: -127.354993 where: bonds (distance) C4'-P energy: -20.448 bonds (distance) P-C4' energy: -27.023 flat angles C4'-P-C4' energy: -22.868 flat angles P-C4'-P energy: -19.214 tors. eta vs tors. theta energy: -37.802 Dist. restrs. and SS energy: 6.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.387 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -371.949252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.949252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.862306 (E_RNA) where: Base-Base interactions energy: -265.559 where: short stacking energy: -101.860 Base-Backbone interact. energy: 0.131 local terms energy: -123.435078 where: bonds (distance) C4'-P energy: -24.653 bonds (distance) P-C4' energy: -22.811 flat angles C4'-P-C4' energy: -27.131 flat angles P-C4'-P energy: -18.554 tors. eta vs tors. theta energy: -30.287 Dist. restrs. and SS energy: 16.913 (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: 9 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -363.773243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.773243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.634846 (E_RNA) where: Base-Base interactions energy: -262.342 where: short stacking energy: -98.847 Base-Backbone interact. energy: -0.587 local terms energy: -116.705447 where: bonds (distance) C4'-P energy: -27.338 bonds (distance) P-C4' energy: -21.408 flat angles C4'-P-C4' energy: -19.000 flat angles P-C4'-P energy: -21.057 tors. eta vs tors. theta energy: -27.903 Dist. restrs. and SS energy: 15.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -516.327693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.327693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.985704 (E_RNA) where: Base-Base interactions energy: -370.246 where: short stacking energy: -133.346 Base-Backbone interact. energy: 0.078 local terms energy: -146.818200 where: bonds (distance) C4'-P energy: -24.597 bonds (distance) P-C4' energy: -29.488 flat angles C4'-P-C4' energy: -33.428 flat angles P-C4'-P energy: -17.185 tors. eta vs tors. theta energy: -42.119 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: 2, replica: 3 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -470.289039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.289039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.044335 (E_RNA) where: Base-Base interactions energy: -344.962 where: short stacking energy: -128.978 Base-Backbone interact. energy: -0.153 local terms energy: -130.929972 where: bonds (distance) C4'-P energy: -26.259 bonds (distance) P-C4' energy: -25.225 flat angles C4'-P-C4' energy: -27.013 flat angles P-C4'-P energy: -21.440 tors. eta vs tors. theta energy: -30.993 Dist. restrs. and SS energy: 5.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -441.651826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.651826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.999368 (E_RNA) where: Base-Base interactions energy: -321.477 where: short stacking energy: -127.282 Base-Backbone interact. energy: -0.420 local terms energy: -132.102769 where: bonds (distance) C4'-P energy: -26.011 bonds (distance) P-C4' energy: -24.869 flat angles C4'-P-C4' energy: -29.937 flat angles P-C4'-P energy: -16.782 tors. eta vs tors. theta energy: -34.503 Dist. restrs. and SS energy: 12.348 (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: 4 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -452.346882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.346882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.307408 (E_RNA) where: Base-Base interactions energy: -337.065 where: short stacking energy: -118.627 Base-Backbone interact. energy: 0.521 local terms energy: -124.560482 where: bonds (distance) C4'-P energy: -24.716 bonds (distance) P-C4' energy: -26.870 flat angles C4'-P-C4' energy: -28.574 flat angles P-C4'-P energy: -16.553 tors. eta vs tors. theta energy: -27.848 Dist. restrs. and SS energy: 6.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.797 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -527.608071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.608071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.563655 (E_RNA) where: Base-Base interactions energy: -380.060 where: short stacking energy: -146.096 Base-Backbone interact. energy: -0.023 local terms energy: -151.957313 where: bonds (distance) C4'-P energy: -27.318 bonds (distance) P-C4' energy: -26.381 flat angles C4'-P-C4' energy: -25.962 flat angles P-C4'-P energy: -27.391 tors. eta vs tors. theta energy: -44.905 Dist. restrs. and SS energy: 2.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.477 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -480.416976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.416976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.093793 (E_RNA) where: Base-Base interactions energy: -362.756 where: short stacking energy: -140.271 Base-Backbone interact. energy: 0.363 local terms energy: -122.071175 where: bonds (distance) C4'-P energy: -12.701 bonds (distance) P-C4' energy: -28.494 flat angles C4'-P-C4' energy: -25.738 flat angles P-C4'-P energy: -13.279 tors. eta vs tors. theta energy: -41.859 Dist. restrs. and SS energy: 3.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.371 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -460.027075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.027075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.482056 (E_RNA) where: Base-Base interactions energy: -331.401 where: short stacking energy: -130.116 Base-Backbone interact. energy: -0.314 local terms energy: -138.766820 where: bonds (distance) C4'-P energy: -23.051 bonds (distance) P-C4' energy: -28.510 flat angles C4'-P-C4' energy: -27.397 flat angles P-C4'-P energy: -17.772 tors. eta vs tors. theta energy: -42.037 Dist. restrs. and SS energy: 10.455 (S_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: 8 Temperature: 1.250000 Total energy: -370.810050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.810050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.872975 (E_RNA) where: Base-Base interactions energy: -280.756 where: short stacking energy: -104.780 Base-Backbone interact. energy: -0.431 local terms energy: -101.686001 where: bonds (distance) C4'-P energy: -17.483 bonds (distance) P-C4' energy: -21.552 flat angles C4'-P-C4' energy: -21.552 flat angles P-C4'-P energy: -14.363 tors. eta vs tors. theta energy: -26.736 Dist. restrs. and SS energy: 12.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -405.007516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.007516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.513893 (E_RNA) where: Base-Base interactions energy: -308.289 where: short stacking energy: -103.290 Base-Backbone interact. energy: 0.741 local terms energy: -106.002400 where: bonds (distance) C4'-P energy: -19.681 bonds (distance) P-C4' energy: -16.347 flat angles C4'-P-C4' energy: -17.564 flat angles P-C4'-P energy: -19.292 tors. eta vs tors. theta energy: -33.119 Dist. restrs. and SS energy: 7.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.037 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -365.937204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.937204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.886509 (E_RNA) where: Base-Base interactions energy: -279.110 where: short stacking energy: -100.728 Base-Backbone interact. energy: -0.702 local terms energy: -96.074736 where: bonds (distance) C4'-P energy: -27.347 bonds (distance) P-C4' energy: -13.264 flat angles C4'-P-C4' energy: -17.837 flat angles P-C4'-P energy: -9.201 tors. eta vs tors. theta energy: -28.426 Dist. restrs. and SS energy: 9.949 (S_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: 9 Temperature: 0.900000 Total energy: -516.258649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.258649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.441131 (E_RNA) where: Base-Base interactions energy: -373.015 where: short stacking energy: -141.627 Base-Backbone interact. energy: 1.853 local terms energy: -146.278824 where: bonds (distance) C4'-P energy: -30.880 bonds (distance) P-C4' energy: -29.451 flat angles C4'-P-C4' energy: -27.641 flat angles P-C4'-P energy: -18.196 tors. eta vs tors. theta energy: -40.111 Dist. restrs. and SS energy: 1.182 (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: 3 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -477.273030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.273030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.189288 (E_RNA) where: Base-Base interactions energy: -357.520 where: short stacking energy: -137.349 Base-Backbone interact. energy: -0.063 local terms energy: -124.606286 where: bonds (distance) C4'-P energy: -21.913 bonds (distance) P-C4' energy: -29.593 flat angles C4'-P-C4' energy: -25.713 flat angles P-C4'-P energy: -14.411 tors. eta vs tors. theta energy: -32.975 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: 3, replica: 8 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -434.415418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.415418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.189953 (E_RNA) where: Base-Base interactions energy: -314.914 where: short stacking energy: -114.216 Base-Backbone interact. energy: -0.363 local terms energy: -126.912598 where: bonds (distance) C4'-P energy: -25.813 bonds (distance) P-C4' energy: -25.425 flat angles C4'-P-C4' energy: -28.623 flat angles P-C4'-P energy: -16.455 tors. eta vs tors. theta energy: -30.597 Dist. restrs. and SS energy: 7.775 (S_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: 9 Temperature: 1.050000 Total energy: -542.769288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.769288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.230596 (E_RNA) where: Base-Base interactions energy: -391.341 where: short stacking energy: -150.065 Base-Backbone interact. energy: -0.132 local terms energy: -153.757184 where: bonds (distance) C4'-P energy: -29.611 bonds (distance) P-C4' energy: -33.062 flat angles C4'-P-C4' energy: -28.189 flat angles P-C4'-P energy: -19.813 tors. eta vs tors. theta energy: -43.082 Dist. restrs. and SS energy: 2.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -445.457829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.457829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.758544 (E_RNA) where: Base-Base interactions energy: -335.408 where: short stacking energy: -115.899 Base-Backbone interact. energy: -0.058 local terms energy: -115.291823 where: bonds (distance) C4'-P energy: -20.899 bonds (distance) P-C4' energy: -26.183 flat angles C4'-P-C4' energy: -19.570 flat angles P-C4'-P energy: -18.475 tors. eta vs tors. theta energy: -30.164 Dist. restrs. and SS energy: 5.301 (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: 1 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -492.896440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.896440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.314414 (E_RNA) where: Base-Base interactions energy: -365.636 where: short stacking energy: -133.922 Base-Backbone interact. energy: -0.046 local terms energy: -128.632505 where: bonds (distance) C4'-P energy: -20.450 bonds (distance) P-C4' energy: -26.838 flat angles C4'-P-C4' energy: -26.534 flat angles P-C4'-P energy: -20.520 tors. eta vs tors. theta energy: -34.290 Dist. restrs. and SS energy: 1.418 (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: 6 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -447.293637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.293637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.421079 (E_RNA) where: Base-Base interactions energy: -326.859 where: short stacking energy: -132.076 Base-Backbone interact. energy: -0.316 local terms energy: -125.245317 where: bonds (distance) C4'-P energy: -27.991 bonds (distance) P-C4' energy: -20.248 flat angles C4'-P-C4' energy: -26.585 flat angles P-C4'-P energy: -15.961 tors. eta vs tors. theta energy: -34.461 Dist. restrs. and SS energy: 5.127 (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: 9 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -414.899631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.899631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.762377 (E_RNA) where: Base-Base interactions energy: -302.498 where: short stacking energy: -107.619 Base-Backbone interact. energy: -0.347 local terms energy: -120.916777 where: bonds (distance) C4'-P energy: -19.583 bonds (distance) P-C4' energy: -25.256 flat angles C4'-P-C4' energy: -22.985 flat angles P-C4'-P energy: -22.549 tors. eta vs tors. theta energy: -30.544 Dist. restrs. and SS energy: 8.863 (S_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: 9 Temperature: 1.300000 Total energy: -370.415580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.415580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.813671 (E_RNA) where: Base-Base interactions energy: -270.090 where: short stacking energy: -103.874 Base-Backbone interact. energy: 0.420 local terms energy: -115.143642 where: bonds (distance) C4'-P energy: -21.502 bonds (distance) P-C4' energy: -23.946 flat angles C4'-P-C4' energy: -23.690 flat angles P-C4'-P energy: -18.593 tors. eta vs tors. theta energy: -27.412 Dist. restrs. and SS energy: 14.398 (S_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: 9 Temperature: 1.350000 Total energy: -383.101942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.101942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.954075 (E_RNA) where: Base-Base interactions energy: -287.249 where: short stacking energy: -101.389 Base-Backbone interact. energy: -0.038 local terms energy: -104.667062 where: bonds (distance) C4'-P energy: -22.659 bonds (distance) P-C4' energy: -20.674 flat angles C4'-P-C4' energy: -20.329 flat angles P-C4'-P energy: -8.991 tors. eta vs tors. theta energy: -32.015 Dist. restrs. and SS energy: 8.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -502.662514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.662514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.601584 (E_RNA) where: Base-Base interactions energy: -369.603 where: short stacking energy: -138.101 Base-Backbone interact. energy: -0.452 local terms energy: -141.546608 where: bonds (distance) C4'-P energy: -28.006 bonds (distance) P-C4' energy: -28.869 flat angles C4'-P-C4' energy: -26.556 flat angles P-C4'-P energy: -21.270 tors. eta vs tors. theta energy: -36.846 Dist. restrs. and SS energy: 8.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -518.618543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.618543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.316273 (E_RNA) where: Base-Base interactions energy: -376.414 where: short stacking energy: -132.879 Base-Backbone interact. energy: -0.266 local terms energy: -144.636237 where: bonds (distance) C4'-P energy: -26.759 bonds (distance) P-C4' energy: -34.259 flat angles C4'-P-C4' energy: -27.054 flat angles P-C4'-P energy: -21.310 tors. eta vs tors. theta energy: -35.253 Dist. restrs. and SS energy: 2.698 (S_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: 10 Temperature: 1.000000 Total energy: -549.635566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.635566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.725263 (E_RNA) where: Base-Base interactions energy: -404.733 where: short stacking energy: -151.599 Base-Backbone interact. energy: -0.004 local terms energy: -146.988142 where: bonds (distance) C4'-P energy: -21.796 bonds (distance) P-C4' energy: -24.366 flat angles C4'-P-C4' energy: -35.341 flat angles P-C4'-P energy: -20.872 tors. eta vs tors. theta energy: -44.613 Dist. restrs. and SS energy: 2.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -444.942902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.942902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.748632 (E_RNA) where: Base-Base interactions energy: -326.785 where: short stacking energy: -109.919 Base-Backbone interact. energy: -0.412 local terms energy: -122.551523 where: bonds (distance) C4'-P energy: -22.568 bonds (distance) P-C4' energy: -23.008 flat angles C4'-P-C4' energy: -23.936 flat angles P-C4'-P energy: -19.734 tors. eta vs tors. theta energy: -33.306 Dist. restrs. and SS energy: 4.806 (S_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: 10 Temperature: 1.100000 Total energy: -502.529678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.529678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.756198 (E_RNA) where: Base-Base interactions energy: -371.215 where: short stacking energy: -143.488 Base-Backbone interact. energy: -0.066 local terms energy: -132.720119 where: bonds (distance) C4'-P energy: -26.462 bonds (distance) P-C4' energy: -21.120 flat angles C4'-P-C4' energy: -27.254 flat angles P-C4'-P energy: -19.080 tors. eta vs tors. theta energy: -38.805 Dist. restrs. and SS energy: 1.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.245 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -457.131409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.131409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.715535 (E_RNA) where: Base-Base interactions energy: -324.199 where: short stacking energy: -124.016 Base-Backbone interact. energy: -0.025 local terms energy: -139.902561 where: bonds (distance) C4'-P energy: -27.556 bonds (distance) P-C4' energy: -29.027 flat angles C4'-P-C4' energy: -27.397 flat angles P-C4'-P energy: -19.678 tors. eta vs tors. theta energy: -36.244 Dist. restrs. and SS energy: 3.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.410 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -408.860242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.860242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.700047 (E_RNA) where: Base-Base interactions energy: -316.499 where: short stacking energy: -102.400 Base-Backbone interact. energy: -1.720 local terms energy: -99.481294 where: bonds (distance) C4'-P energy: -15.930 bonds (distance) P-C4' energy: -23.595 flat angles C4'-P-C4' energy: -20.989 flat angles P-C4'-P energy: -14.034 tors. eta vs tors. theta energy: -24.933 Dist. restrs. and SS energy: 8.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -418.968477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.968477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.964326 (E_RNA) where: Base-Base interactions energy: -306.947 where: short stacking energy: -111.113 Base-Backbone interact. energy: 2.316 local terms energy: -119.332549 where: bonds (distance) C4'-P energy: -27.498 bonds (distance) P-C4' energy: -23.864 flat angles C4'-P-C4' energy: -18.925 flat angles P-C4'-P energy: -11.228 tors. eta vs tors. theta energy: -37.818 Dist. restrs. and SS energy: 4.996 (S_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: 10 Temperature: 1.300000 Total energy: -399.736130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.736130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.293106 (E_RNA) where: Base-Base interactions energy: -294.235 where: short stacking energy: -113.757 Base-Backbone interact. energy: -1.012 local terms energy: -116.046035 where: bonds (distance) C4'-P energy: -17.314 bonds (distance) P-C4' energy: -23.773 flat angles C4'-P-C4' energy: -22.006 flat angles P-C4'-P energy: -20.458 tors. eta vs tors. theta energy: -32.494 Dist. restrs. and SS energy: 11.557 (S_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: 10 Temperature: 1.350000 Total energy: -386.452297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.452297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.718583 (E_RNA) where: Base-Base interactions energy: -279.895 where: short stacking energy: -95.768 Base-Backbone interact. energy: -0.009 local terms energy: -112.814614 where: bonds (distance) C4'-P energy: -18.377 bonds (distance) P-C4' energy: -24.596 flat angles C4'-P-C4' energy: -25.053 flat angles P-C4'-P energy: -12.961 tors. eta vs tors. theta energy: -31.827 Dist. restrs. and SS energy: 6.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -507.242437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.242437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.130474 (E_RNA) where: Base-Base interactions energy: -382.200 where: short stacking energy: -141.131 Base-Backbone interact. energy: -0.274 local terms energy: -131.657192 where: bonds (distance) C4'-P energy: -23.202 bonds (distance) P-C4' energy: -30.811 flat angles C4'-P-C4' energy: -24.776 flat angles P-C4'-P energy: -16.867 tors. eta vs tors. theta energy: -36.002 Dist. restrs. and SS energy: 6.888 (S_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: 11 Temperature: 0.950000 Total energy: -565.607671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.607671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.570694 (E_RNA) where: Base-Base interactions energy: -397.828 where: short stacking energy: -147.839 Base-Backbone interact. energy: -0.042 local terms energy: -168.700114 where: bonds (distance) C4'-P energy: -30.846 bonds (distance) P-C4' energy: -31.575 flat angles C4'-P-C4' energy: -32.693 flat angles P-C4'-P energy: -26.615 tors. eta vs tors. theta energy: -46.971 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: 3, replica: 7 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -515.792792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.792792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.851264 (E_RNA) where: Base-Base interactions energy: -371.432 where: short stacking energy: -137.509 Base-Backbone interact. energy: 0.358 local terms energy: -150.778145 where: bonds (distance) C4'-P energy: -28.798 bonds (distance) P-C4' energy: -31.517 flat angles C4'-P-C4' energy: -30.138 flat angles P-C4'-P energy: -19.660 tors. eta vs tors. theta energy: -40.664 Dist. restrs. and SS energy: 6.058 (S_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: 11 Temperature: 1.050000 Total energy: -494.890902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.890902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.094437 (E_RNA) where: Base-Base interactions energy: -359.904 where: short stacking energy: -135.494 Base-Backbone interact. energy: -0.120 local terms energy: -136.070643 where: bonds (distance) C4'-P energy: -24.942 bonds (distance) P-C4' energy: -25.935 flat angles C4'-P-C4' energy: -28.884 flat angles P-C4'-P energy: -20.109 tors. eta vs tors. theta energy: -36.200 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: 5, replica: 8 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -457.712382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.712382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.401880 (E_RNA) where: Base-Base interactions energy: -335.968 where: short stacking energy: -115.104 Base-Backbone interact. energy: -0.438 local terms energy: -126.995286 where: bonds (distance) C4'-P energy: -28.628 bonds (distance) P-C4' energy: -28.325 flat angles C4'-P-C4' energy: -14.683 flat angles P-C4'-P energy: -19.437 tors. eta vs tors. theta energy: -35.923 Dist. restrs. and SS energy: 5.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -473.633759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.633759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.048038 (E_RNA) where: Base-Base interactions energy: -342.859 where: short stacking energy: -126.743 Base-Backbone interact. energy: -0.243 local terms energy: -132.945948 where: bonds (distance) C4'-P energy: -20.614 bonds (distance) P-C4' energy: -27.925 flat angles C4'-P-C4' energy: -27.769 flat angles P-C4'-P energy: -21.972 tors. eta vs tors. theta energy: -34.666 Dist. restrs. and SS energy: 2.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -399.473406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.473406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.167980 (E_RNA) where: Base-Base interactions energy: -297.811 where: short stacking energy: -116.403 Base-Backbone interact. energy: 1.377 local terms energy: -117.733279 where: bonds (distance) C4'-P energy: -28.140 bonds (distance) P-C4' energy: -27.454 flat angles C4'-P-C4' energy: -14.983 flat angles P-C4'-P energy: -21.727 tors. eta vs tors. theta energy: -25.429 Dist. restrs. and SS energy: 14.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -418.776837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.776837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.321018 (E_RNA) where: Base-Base interactions energy: -299.212 where: short stacking energy: -108.344 Base-Backbone interact. energy: -0.065 local terms energy: -130.044040 where: bonds (distance) C4'-P energy: -31.020 bonds (distance) P-C4' energy: -18.062 flat angles C4'-P-C4' energy: -26.665 flat angles P-C4'-P energy: -18.849 tors. eta vs tors. theta energy: -35.448 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: 9, replica: 6 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -426.019083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.019083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.475189 (E_RNA) where: Base-Base interactions energy: -321.678 where: short stacking energy: -121.434 Base-Backbone interact. energy: -1.029 local terms energy: -112.768655 where: bonds (distance) C4'-P energy: -20.647 bonds (distance) P-C4' energy: -18.943 flat angles C4'-P-C4' energy: -23.896 flat angles P-C4'-P energy: -16.354 tors. eta vs tors. theta energy: -32.929 Dist. restrs. and SS energy: 9.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -357.144422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.144422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.720588 (E_RNA) where: Base-Base interactions energy: -263.047 where: short stacking energy: -105.615 Base-Backbone interact. energy: -1.032 local terms energy: -104.641233 where: bonds (distance) C4'-P energy: -25.025 bonds (distance) P-C4' energy: -12.643 flat angles C4'-P-C4' energy: -27.952 flat angles P-C4'-P energy: -10.985 tors. eta vs tors. theta energy: -28.036 Dist. restrs. and SS energy: 11.576 (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: 10 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -561.130512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.130512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.303640 (E_RNA) where: Base-Base interactions energy: -413.006 where: short stacking energy: -153.037 Base-Backbone interact. energy: -0.003 local terms energy: -148.294424 where: bonds (distance) C4'-P energy: -25.326 bonds (distance) P-C4' energy: -23.704 flat angles C4'-P-C4' energy: -30.663 flat angles P-C4'-P energy: -23.235 tors. eta vs tors. theta energy: -45.367 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: 3 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -495.043236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.043236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.714795 (E_RNA) where: Base-Base interactions energy: -359.716 where: short stacking energy: -140.559 Base-Backbone interact. energy: -0.309 local terms energy: -141.690344 where: bonds (distance) C4'-P energy: -26.344 bonds (distance) P-C4' energy: -28.960 flat angles C4'-P-C4' energy: -29.672 flat angles P-C4'-P energy: -20.201 tors. eta vs tors. theta energy: -36.513 Dist. restrs. and SS energy: 6.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -516.221270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.221270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.673103 (E_RNA) where: Base-Base interactions energy: -377.978 where: short stacking energy: -137.458 Base-Backbone interact. energy: 1.277 local terms energy: -143.006585 where: bonds (distance) C4'-P energy: -30.179 bonds (distance) P-C4' energy: -27.021 flat angles C4'-P-C4' energy: -29.928 flat angles P-C4'-P energy: -19.968 tors. eta vs tors. theta energy: -35.910 Dist. restrs. and SS energy: 2.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.035 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -525.554145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.554145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.021635 (E_RNA) where: Base-Base interactions energy: -386.573 where: short stacking energy: -144.775 Base-Backbone interact. energy: 0.453 local terms energy: -145.901617 where: bonds (distance) C4'-P energy: -27.655 bonds (distance) P-C4' energy: -32.839 flat angles C4'-P-C4' energy: -22.888 flat angles P-C4'-P energy: -20.530 tors. eta vs tors. theta energy: -41.989 Dist. restrs. and SS energy: 6.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -476.478296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.478296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.736042 (E_RNA) where: Base-Base interactions energy: -342.530 where: short stacking energy: -133.912 Base-Backbone interact. energy: -0.058 local terms energy: -138.147750 where: bonds (distance) C4'-P energy: -18.516 bonds (distance) P-C4' energy: -31.390 flat angles C4'-P-C4' energy: -29.399 flat angles P-C4'-P energy: -23.692 tors. eta vs tors. theta energy: -35.152 Dist. restrs. and SS energy: 4.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -479.079150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.079150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.448895 (E_RNA) where: Base-Base interactions energy: -355.887 where: short stacking energy: -125.367 Base-Backbone interact. energy: 0.803 local terms energy: -125.364854 where: bonds (distance) C4'-P energy: -22.861 bonds (distance) P-C4' energy: -24.676 flat angles C4'-P-C4' energy: -21.576 flat angles P-C4'-P energy: -16.351 tors. eta vs tors. theta energy: -39.902 Dist. restrs. and SS energy: 1.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -425.129982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.129982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.716090 (E_RNA) where: Base-Base interactions energy: -329.696 where: short stacking energy: -111.360 Base-Backbone interact. energy: -0.285 local terms energy: -109.906880 where: bonds (distance) C4'-P energy: -24.252 bonds (distance) P-C4' energy: -23.664 flat angles C4'-P-C4' energy: -24.116 flat angles P-C4'-P energy: -10.551 tors. eta vs tors. theta energy: -27.324 Dist. restrs. and SS energy: 12.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.171 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -418.261116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.261116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.958360 (E_RNA) where: Base-Base interactions energy: -308.621 where: short stacking energy: -112.740 Base-Backbone interact. energy: -0.453 local terms energy: -119.883660 where: bonds (distance) C4'-P energy: -16.668 bonds (distance) P-C4' energy: -21.799 flat angles C4'-P-C4' energy: -29.604 flat angles P-C4'-P energy: -17.877 tors. eta vs tors. theta energy: -33.936 Dist. restrs. and SS energy: 10.697 (S_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: 12 Temperature: 1.300000 Total energy: -417.177341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.177341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.106781 (E_RNA) where: Base-Base interactions energy: -295.771 where: short stacking energy: -114.502 Base-Backbone interact. energy: -0.724 local terms energy: -135.611289 where: bonds (distance) C4'-P energy: -24.099 bonds (distance) P-C4' energy: -28.009 flat angles C4'-P-C4' energy: -28.099 flat angles P-C4'-P energy: -19.206 tors. eta vs tors. theta energy: -36.197 Dist. restrs. and SS energy: 14.929 (S_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: 12 Temperature: 1.350000 Total energy: -384.929985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.929985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.692263 (E_RNA) where: Base-Base interactions energy: -288.235 where: short stacking energy: -98.733 Base-Backbone interact. energy: 0.874 local terms energy: -101.881258 where: bonds (distance) C4'-P energy: -20.638 bonds (distance) P-C4' energy: -23.537 flat angles C4'-P-C4' energy: -17.719 flat angles P-C4'-P energy: -9.843 tors. eta vs tors. theta energy: -30.144 Dist. restrs. and SS energy: 3.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.550 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -555.583191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.583191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.158350 (E_RNA) where: Base-Base interactions energy: -400.346 where: short stacking energy: -151.347 Base-Backbone interact. energy: -0.001 local terms energy: -157.811873 where: bonds (distance) C4'-P energy: -31.196 bonds (distance) P-C4' energy: -30.159 flat angles C4'-P-C4' energy: -27.397 flat angles P-C4'-P energy: -26.380 tors. eta vs tors. theta energy: -42.680 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: 2, replica: 1 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -521.033389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.033389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.970801 (E_RNA) where: Base-Base interactions energy: -386.086 where: short stacking energy: -141.265 Base-Backbone interact. energy: 0.377 local terms energy: -136.261922 where: bonds (distance) C4'-P energy: -28.810 bonds (distance) P-C4' energy: -25.722 flat angles C4'-P-C4' energy: -27.544 flat angles P-C4'-P energy: -17.632 tors. eta vs tors. theta energy: -36.554 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -498.616038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.616038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.243574 (E_RNA) where: Base-Base interactions energy: -358.784 where: short stacking energy: -129.000 Base-Backbone interact. energy: -0.281 local terms energy: -144.178676 where: bonds (distance) C4'-P energy: -25.551 bonds (distance) P-C4' energy: -29.873 flat angles C4'-P-C4' energy: -29.707 flat angles P-C4'-P energy: -20.032 tors. eta vs tors. theta energy: -39.016 Dist. restrs. and SS energy: 4.628 (S_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: 13 Temperature: 1.050000 Total energy: -472.158772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.158772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.332059 (E_RNA) where: Base-Base interactions energy: -344.385 where: short stacking energy: -126.479 Base-Backbone interact. energy: -0.146 local terms energy: -131.644640 where: bonds (distance) C4'-P energy: -29.588 bonds (distance) P-C4' energy: -27.096 flat angles C4'-P-C4' energy: -26.375 flat angles P-C4'-P energy: -14.040 tors. eta vs tors. theta energy: -34.546 Dist. restrs. and SS energy: 2.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.843 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -501.995696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.995696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.209402 (E_RNA) where: Base-Base interactions energy: -357.263 where: short stacking energy: -134.125 Base-Backbone interact. energy: -0.356 local terms energy: -147.590798 where: bonds (distance) C4'-P energy: -24.100 bonds (distance) P-C4' energy: -26.941 flat angles C4'-P-C4' energy: -34.479 flat angles P-C4'-P energy: -23.078 tors. eta vs tors. theta energy: -38.993 Dist. restrs. and SS energy: 3.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -475.812485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.812485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.363702 (E_RNA) where: Base-Base interactions energy: -359.334 where: short stacking energy: -120.341 Base-Backbone interact. energy: -0.279 local terms energy: -116.750166 where: bonds (distance) C4'-P energy: -17.008 bonds (distance) P-C4' energy: -22.679 flat angles C4'-P-C4' energy: -27.481 flat angles P-C4'-P energy: -12.191 tors. eta vs tors. theta energy: -37.392 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -442.695729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.695729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.939965 (E_RNA) where: Base-Base interactions energy: -325.469 where: short stacking energy: -109.724 Base-Backbone interact. energy: -1.247 local terms energy: -120.852562 where: bonds (distance) C4'-P energy: -17.774 bonds (distance) P-C4' energy: -24.704 flat angles C4'-P-C4' energy: -25.445 flat angles P-C4'-P energy: -21.156 tors. eta vs tors. theta energy: -31.772 Dist. restrs. and SS energy: 3.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.629 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -407.794894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.794894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.149315 (E_RNA) where: Base-Base interactions energy: -302.450 where: short stacking energy: -118.964 Base-Backbone interact. energy: -0.032 local terms energy: -113.667873 where: bonds (distance) C4'-P energy: -19.573 bonds (distance) P-C4' energy: -25.860 flat angles C4'-P-C4' energy: -14.965 flat angles P-C4'-P energy: -15.841 tors. eta vs tors. theta energy: -37.428 Dist. restrs. and SS energy: 8.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -426.716272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.716272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.307438 (E_RNA) where: Base-Base interactions energy: -315.246 where: short stacking energy: -115.041 Base-Backbone interact. energy: -0.925 local terms energy: -120.136175 where: bonds (distance) C4'-P energy: -24.864 bonds (distance) P-C4' energy: -29.296 flat angles C4'-P-C4' energy: -21.889 flat angles P-C4'-P energy: -6.977 tors. eta vs tors. theta energy: -37.111 Dist. restrs. and SS energy: 9.591 (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: 5 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -385.684205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.684205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.575996 (E_RNA) where: Base-Base interactions energy: -293.717 where: short stacking energy: -116.433 Base-Backbone interact. energy: 0.118 local terms energy: -101.976721 where: bonds (distance) C4'-P energy: -18.506 bonds (distance) P-C4' energy: -13.176 flat angles C4'-P-C4' energy: -28.684 flat angles P-C4'-P energy: -9.034 tors. eta vs tors. theta energy: -32.576 Dist. restrs. and SS energy: 9.892 (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: 10 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -567.112883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.112883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.194074 (E_RNA) where: Base-Base interactions energy: -412.305 where: short stacking energy: -157.424 Base-Backbone interact. energy: -0.009 local terms energy: -156.880072 where: bonds (distance) C4'-P energy: -25.804 bonds (distance) P-C4' energy: -27.323 flat angles C4'-P-C4' energy: -34.674 flat angles P-C4'-P energy: -24.757 tors. eta vs tors. theta energy: -44.322 Dist. restrs. and SS energy: 2.081 (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: 1 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -521.860224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.860224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.661479 (E_RNA) where: Base-Base interactions energy: -379.901 where: short stacking energy: -137.461 Base-Backbone interact. energy: -0.068 local terms energy: -143.617743 where: bonds (distance) C4'-P energy: -25.417 bonds (distance) P-C4' energy: -29.371 flat angles C4'-P-C4' energy: -33.425 flat angles P-C4'-P energy: -19.578 tors. eta vs tors. theta energy: -35.827 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.926 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -486.675993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.675993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.848045 (E_RNA) where: Base-Base interactions energy: -352.965 where: short stacking energy: -141.584 Base-Backbone interact. energy: -0.546 local terms energy: -137.520017 where: bonds (distance) C4'-P energy: -30.207 bonds (distance) P-C4' energy: -26.384 flat angles C4'-P-C4' energy: -31.142 flat angles P-C4'-P energy: -15.471 tors. eta vs tors. theta energy: -34.316 Dist. restrs. and SS energy: 4.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -493.517895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.517895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.041717 (E_RNA) where: Base-Base interactions energy: -371.973 where: short stacking energy: -137.912 Base-Backbone interact. energy: -0.396 local terms energy: -125.672613 where: bonds (distance) C4'-P energy: -22.572 bonds (distance) P-C4' energy: -26.638 flat angles C4'-P-C4' energy: -24.131 flat angles P-C4'-P energy: -15.198 tors. eta vs tors. theta energy: -37.134 Dist. restrs. and SS energy: 4.524 (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: 14 Temperature: 1.100000 Total energy: -505.020373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.020373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.313815 (E_RNA) where: Base-Base interactions energy: -355.354 where: short stacking energy: -133.802 Base-Backbone interact. energy: -0.345 local terms energy: -152.614503 where: bonds (distance) C4'-P energy: -31.824 bonds (distance) P-C4' energy: -24.749 flat angles C4'-P-C4' energy: -34.292 flat angles P-C4'-P energy: -22.345 tors. eta vs tors. theta energy: -39.405 Dist. restrs. and SS energy: 3.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -467.887698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.887698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.880012 (E_RNA) where: Base-Base interactions energy: -337.057 where: short stacking energy: -131.260 Base-Backbone interact. energy: -0.566 local terms energy: -135.256825 where: bonds (distance) C4'-P energy: -23.325 bonds (distance) P-C4' energy: -29.125 flat angles C4'-P-C4' energy: -22.959 flat angles P-C4'-P energy: -20.522 tors. eta vs tors. theta energy: -39.326 Dist. restrs. and SS energy: 4.992 (S_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: 14 Temperature: 1.200000 Total energy: -431.732268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.732268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.170409 (E_RNA) where: Base-Base interactions energy: -309.982 where: short stacking energy: -112.889 Base-Backbone interact. energy: -0.356 local terms energy: -132.832157 where: bonds (distance) C4'-P energy: -27.589 bonds (distance) P-C4' energy: -26.445 flat angles C4'-P-C4' energy: -30.147 flat angles P-C4'-P energy: -15.791 tors. eta vs tors. theta energy: -32.859 Dist. restrs. and SS energy: 11.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -452.204748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.204748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.380702 (E_RNA) where: Base-Base interactions energy: -333.472 where: short stacking energy: -124.706 Base-Backbone interact. energy: -1.715 local terms energy: -124.159996 where: bonds (distance) C4'-P energy: -22.205 bonds (distance) P-C4' energy: -20.034 flat angles C4'-P-C4' energy: -21.575 flat angles P-C4'-P energy: -24.106 tors. eta vs tors. theta energy: -36.239 Dist. restrs. and SS energy: 3.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.966 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -408.875654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.875654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.133954 (E_RNA) where: Base-Base interactions energy: -297.604 where: short stacking energy: -107.546 Base-Backbone interact. energy: 1.891 local terms energy: -121.421837 where: bonds (distance) C4'-P energy: -26.247 bonds (distance) P-C4' energy: -19.217 flat angles C4'-P-C4' energy: -25.807 flat angles P-C4'-P energy: -18.198 tors. eta vs tors. theta energy: -31.952 Dist. restrs. and SS energy: 8.258 (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: 14 Temperature: 1.350000 Total energy: -383.531696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.531696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.339931 (E_RNA) where: Base-Base interactions energy: -282.410 where: short stacking energy: -92.593 Base-Backbone interact. energy: -0.429 local terms energy: -108.501566 where: bonds (distance) C4'-P energy: -19.821 bonds (distance) P-C4' energy: -14.975 flat angles C4'-P-C4' energy: -26.120 flat angles P-C4'-P energy: -18.652 tors. eta vs tors. theta energy: -28.933 Dist. restrs. and SS energy: 7.808 (S_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: 15 Temperature: 0.900000 Total energy: -567.226390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.226390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.909643 (E_RNA) where: Base-Base interactions energy: -415.805 where: short stacking energy: -159.553 Base-Backbone interact. energy: -0.003 local terms energy: -153.101505 where: bonds (distance) C4'-P energy: -25.102 bonds (distance) P-C4' energy: -30.335 flat angles C4'-P-C4' energy: -31.990 flat angles P-C4'-P energy: -19.292 tors. eta vs tors. theta energy: -46.383 Dist. restrs. and SS energy: 1.683 (S_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: 15 Temperature: 0.950000 Total energy: -516.165584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.165584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.485082 (E_RNA) where: Base-Base interactions energy: -377.840 where: short stacking energy: -147.415 Base-Backbone interact. energy: 1.101 local terms energy: -141.746053 where: bonds (distance) C4'-P energy: -21.502 bonds (distance) P-C4' energy: -29.756 flat angles C4'-P-C4' energy: -31.130 flat angles P-C4'-P energy: -20.619 tors. eta vs tors. theta energy: -38.739 Dist. restrs. and SS energy: 2.319 (S_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: 15 Temperature: 1.000000 Total energy: -483.669865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.669865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.237561 (E_RNA) where: Base-Base interactions energy: -338.959 where: short stacking energy: -124.008 Base-Backbone interact. energy: 0.572 local terms energy: -148.851081 where: bonds (distance) C4'-P energy: -25.169 bonds (distance) P-C4' energy: -29.323 flat angles C4'-P-C4' energy: -31.112 flat angles P-C4'-P energy: -27.371 tors. eta vs tors. theta energy: -35.877 Dist. restrs. and SS energy: 3.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -520.598169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.598169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.431809 (E_RNA) where: Base-Base interactions energy: -382.126 where: short stacking energy: -137.830 Base-Backbone interact. energy: -1.001 local terms energy: -140.305541 where: bonds (distance) C4'-P energy: -22.460 bonds (distance) P-C4' energy: -29.053 flat angles C4'-P-C4' energy: -30.262 flat angles P-C4'-P energy: -19.249 tors. eta vs tors. theta energy: -39.282 Dist. restrs. and SS energy: 2.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -496.093212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.093212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.804892 (E_RNA) where: Base-Base interactions energy: -365.283 where: short stacking energy: -139.301 Base-Backbone interact. energy: -0.446 local terms energy: -134.076221 where: bonds (distance) C4'-P energy: -17.042 bonds (distance) P-C4' energy: -27.940 flat angles C4'-P-C4' energy: -28.566 flat angles P-C4'-P energy: -19.225 tors. eta vs tors. theta energy: -41.303 Dist. restrs. and SS energy: 3.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -470.384618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.384618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.321702 (E_RNA) where: Base-Base interactions energy: -335.910 where: short stacking energy: -122.267 Base-Backbone interact. energy: 2.787 local terms energy: -143.198402 where: bonds (distance) C4'-P energy: -26.852 bonds (distance) P-C4' energy: -24.741 flat angles C4'-P-C4' energy: -28.374 flat angles P-C4'-P energy: -23.800 tors. eta vs tors. theta energy: -39.431 Dist. restrs. and SS energy: 5.937 (S_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: 15 Temperature: 1.200000 Total energy: -429.047959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.047959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.022910 (E_RNA) where: Base-Base interactions energy: -305.321 where: short stacking energy: -121.705 Base-Backbone interact. energy: 0.518 local terms energy: -132.219657 where: bonds (distance) C4'-P energy: -26.967 bonds (distance) P-C4' energy: -22.301 flat angles C4'-P-C4' energy: -29.387 flat angles P-C4'-P energy: -14.044 tors. eta vs tors. theta energy: -39.520 Dist. restrs. and SS energy: 7.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -456.381382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.381382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.038486 (E_RNA) where: Base-Base interactions energy: -340.182 where: short stacking energy: -122.452 Base-Backbone interact. energy: -1.236 local terms energy: -121.620425 where: bonds (distance) C4'-P energy: -26.461 bonds (distance) P-C4' energy: -19.431 flat angles C4'-P-C4' energy: -26.685 flat angles P-C4'-P energy: -18.352 tors. eta vs tors. theta energy: -30.690 Dist. restrs. and SS energy: 6.657 (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: 5 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -386.324930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.324930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.695362 (E_RNA) where: Base-Base interactions energy: -268.461 where: short stacking energy: -111.010 Base-Backbone interact. energy: -1.398 local terms energy: -127.836340 where: bonds (distance) C4'-P energy: -22.602 bonds (distance) P-C4' energy: -31.332 flat angles C4'-P-C4' energy: -22.291 flat angles P-C4'-P energy: -16.805 tors. eta vs tors. theta energy: -34.807 Dist. restrs. and SS energy: 11.370 (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: 2 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -387.626544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.626544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.765027 (E_RNA) where: Base-Base interactions energy: -276.682 where: short stacking energy: -105.740 Base-Backbone interact. energy: 0.018 local terms energy: -121.100892 where: bonds (distance) C4'-P energy: -27.244 bonds (distance) P-C4' energy: -25.250 flat angles C4'-P-C4' energy: -19.374 flat angles P-C4'-P energy: -17.355 tors. eta vs tors. theta energy: -31.878 Dist. restrs. and SS energy: 10.138 (S_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: 16 Temperature: 0.900000 Total energy: -531.629507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.629507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.473443 (E_RNA) where: Base-Base interactions energy: -392.403 where: short stacking energy: -149.168 Base-Backbone interact. energy: 0.466 local terms energy: -140.536571 where: bonds (distance) C4'-P energy: -19.155 bonds (distance) P-C4' energy: -31.415 flat angles C4'-P-C4' energy: -32.804 flat angles P-C4'-P energy: -18.423 tors. eta vs tors. theta energy: -38.739 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -551.752099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.752099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.052190 (E_RNA) where: Base-Base interactions energy: -400.696 where: short stacking energy: -148.221 Base-Backbone interact. energy: -0.150 local terms energy: -153.205506 where: bonds (distance) C4'-P energy: -29.182 bonds (distance) P-C4' energy: -30.655 flat angles C4'-P-C4' energy: -29.731 flat angles P-C4'-P energy: -20.670 tors. eta vs tors. theta energy: -42.966 Dist. restrs. and SS energy: 2.300 (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: 7 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -529.696787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.696787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.803894 (E_RNA) where: Base-Base interactions energy: -387.278 where: short stacking energy: -135.262 Base-Backbone interact. energy: -0.212 local terms energy: -146.313941 where: bonds (distance) C4'-P energy: -25.270 bonds (distance) P-C4' energy: -26.214 flat angles C4'-P-C4' energy: -32.368 flat angles P-C4'-P energy: -24.320 tors. eta vs tors. theta energy: -38.142 Dist. restrs. and SS energy: 4.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -486.168453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.168453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.825869 (E_RNA) where: Base-Base interactions energy: -346.538 where: short stacking energy: -124.911 Base-Backbone interact. energy: -0.086 local terms energy: -144.202514 where: bonds (distance) C4'-P energy: -26.709 bonds (distance) P-C4' energy: -33.062 flat angles C4'-P-C4' energy: -28.796 flat angles P-C4'-P energy: -21.697 tors. eta vs tors. theta energy: -33.938 Dist. restrs. and SS energy: 4.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -488.147058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.147058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.077738 (E_RNA) where: Base-Base interactions energy: -352.600 where: short stacking energy: -131.035 Base-Backbone interact. energy: -0.326 local terms energy: -140.152298 where: bonds (distance) C4'-P energy: -25.571 bonds (distance) P-C4' energy: -29.679 flat angles C4'-P-C4' energy: -25.976 flat angles P-C4'-P energy: -18.526 tors. eta vs tors. theta energy: -40.399 Dist. restrs. and SS energy: 4.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -474.633559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.633559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.022089 (E_RNA) where: Base-Base interactions energy: -342.245 where: short stacking energy: -129.415 Base-Backbone interact. energy: -0.631 local terms energy: -136.145996 where: bonds (distance) C4'-P energy: -21.772 bonds (distance) P-C4' energy: -28.575 flat angles C4'-P-C4' energy: -24.738 flat angles P-C4'-P energy: -19.543 tors. eta vs tors. theta energy: -41.517 Dist. restrs. and SS energy: 4.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -432.805831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.805831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.850272 (E_RNA) where: Base-Base interactions energy: -322.672 where: short stacking energy: -122.130 Base-Backbone interact. energy: -1.084 local terms energy: -120.735069 where: bonds (distance) C4'-P energy: -29.287 bonds (distance) P-C4' energy: -20.933 flat angles C4'-P-C4' energy: -22.357 flat angles P-C4'-P energy: -17.019 tors. eta vs tors. theta energy: -31.139 Dist. restrs. and SS energy: 8.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.641 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -419.441446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.441446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.436542 (E_RNA) where: Base-Base interactions energy: -297.503 where: short stacking energy: -118.587 Base-Backbone interact. energy: 1.828 local terms energy: -135.760913 where: bonds (distance) C4'-P energy: -19.685 bonds (distance) P-C4' energy: -27.116 flat angles C4'-P-C4' energy: -29.957 flat angles P-C4'-P energy: -20.232 tors. eta vs tors. theta energy: -38.771 Dist. restrs. and SS energy: 11.995 (S_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: -395.528517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.528517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.367467 (E_RNA) where: Base-Base interactions energy: -297.246 where: short stacking energy: -112.730 Base-Backbone interact. energy: 0.899 local terms energy: -111.020187 where: bonds (distance) C4'-P energy: -23.811 bonds (distance) P-C4' energy: -9.026 flat angles C4'-P-C4' energy: -28.054 flat angles P-C4'-P energy: -17.558 tors. eta vs tors. theta energy: -32.571 Dist. restrs. and SS energy: 11.839 (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: 5 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -409.496733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.496733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.100664 (E_RNA) where: Base-Base interactions energy: -280.757 where: short stacking energy: -111.183 Base-Backbone interact. energy: 0.114 local terms energy: -135.458409 where: bonds (distance) C4'-P energy: -27.234 bonds (distance) P-C4' energy: -25.925 flat angles C4'-P-C4' energy: -27.464 flat angles P-C4'-P energy: -20.990 tors. eta vs tors. theta energy: -33.845 Dist. restrs. and SS energy: 6.604 (S_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: 17 Temperature: 0.900000 Total energy: -537.344828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.344828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.218070 (E_RNA) where: Base-Base interactions energy: -385.199 where: short stacking energy: -143.934 Base-Backbone interact. energy: -0.033 local terms energy: -152.986286 where: bonds (distance) C4'-P energy: -32.606 bonds (distance) P-C4' energy: -32.186 flat angles C4'-P-C4' energy: -33.303 flat angles P-C4'-P energy: -18.861 tors. eta vs tors. theta energy: -36.030 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -554.485986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.485986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.790226 (E_RNA) where: Base-Base interactions energy: -406.649 where: short stacking energy: -146.907 Base-Backbone interact. energy: -0.062 local terms energy: -148.079094 where: bonds (distance) C4'-P energy: -26.359 bonds (distance) P-C4' energy: -27.511 flat angles C4'-P-C4' energy: -28.826 flat angles P-C4'-P energy: -24.353 tors. eta vs tors. theta energy: -41.030 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: 7 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -520.839729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.839729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.784718 (E_RNA) where: Base-Base interactions energy: -390.983 where: short stacking energy: -148.061 Base-Backbone interact. energy: 0.718 local terms energy: -136.519389 where: bonds (distance) C4'-P energy: -30.057 bonds (distance) P-C4' energy: -27.012 flat angles C4'-P-C4' energy: -20.537 flat angles P-C4'-P energy: -16.593 tors. eta vs tors. theta energy: -42.322 Dist. restrs. and SS energy: 5.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -475.940692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.940692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.708669 (E_RNA) where: Base-Base interactions energy: -339.172 where: short stacking energy: -120.014 Base-Backbone interact. energy: -0.078 local terms energy: -139.458115 where: bonds (distance) C4'-P energy: -26.013 bonds (distance) P-C4' energy: -29.958 flat angles C4'-P-C4' energy: -28.259 flat angles P-C4'-P energy: -21.412 tors. eta vs tors. theta energy: -33.816 Dist. restrs. and SS energy: 2.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -469.236522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.236522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.186163 (E_RNA) where: Base-Base interactions energy: -346.691 where: short stacking energy: -134.830 Base-Backbone interact. energy: -0.239 local terms energy: -130.255936 where: bonds (distance) C4'-P energy: -17.714 bonds (distance) P-C4' energy: -27.592 flat angles C4'-P-C4' energy: -27.297 flat angles P-C4'-P energy: -17.376 tors. eta vs tors. theta energy: -40.278 Dist. restrs. and SS energy: 7.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -475.201552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.201552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.834472 (E_RNA) where: Base-Base interactions energy: -347.742 where: short stacking energy: -131.727 Base-Backbone interact. energy: -0.915 local terms energy: -133.177618 where: bonds (distance) C4'-P energy: -25.103 bonds (distance) P-C4' energy: -21.536 flat angles C4'-P-C4' energy: -26.897 flat angles P-C4'-P energy: -19.902 tors. eta vs tors. theta energy: -39.739 Dist. restrs. and SS energy: 6.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -442.884764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.884764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.308207 (E_RNA) where: Base-Base interactions energy: -320.246 where: short stacking energy: -118.219 Base-Backbone interact. energy: -0.259 local terms energy: -128.803396 where: bonds (distance) C4'-P energy: -22.014 bonds (distance) P-C4' energy: -25.554 flat angles C4'-P-C4' energy: -28.992 flat angles P-C4'-P energy: -20.740 tors. eta vs tors. theta energy: -31.503 Dist. restrs. and SS energy: 6.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -427.093326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.093326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.725705 (E_RNA) where: Base-Base interactions energy: -310.776 where: short stacking energy: -119.307 Base-Backbone interact. energy: -0.671 local terms energy: -130.278941 where: bonds (distance) C4'-P energy: -20.356 bonds (distance) P-C4' energy: -29.310 flat angles C4'-P-C4' energy: -25.314 flat angles P-C4'-P energy: -23.821 tors. eta vs tors. theta energy: -31.478 Dist. restrs. and SS energy: 14.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -393.940197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.940197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.985714 (E_RNA) where: Base-Base interactions energy: -286.782 where: short stacking energy: -104.716 Base-Backbone interact. energy: -0.142 local terms energy: -116.061826 where: bonds (distance) C4'-P energy: -22.932 bonds (distance) P-C4' energy: -19.430 flat angles C4'-P-C4' energy: -25.952 flat angles P-C4'-P energy: -14.711 tors. eta vs tors. theta energy: -33.037 Dist. restrs. and SS energy: 9.046 (S_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: 17 Temperature: 1.350000 Total energy: -397.657490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.657490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.634275 (E_RNA) where: Base-Base interactions energy: -288.169 where: short stacking energy: -107.586 Base-Backbone interact. energy: -0.651 local terms energy: -114.814936 where: bonds (distance) C4'-P energy: -25.250 bonds (distance) P-C4' energy: -24.310 flat angles C4'-P-C4' energy: -24.011 flat angles P-C4'-P energy: -11.262 tors. eta vs tors. theta energy: -29.982 Dist. restrs. and SS energy: 5.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -568.991514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.991514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.392403 (E_RNA) where: Base-Base interactions energy: -426.236 where: short stacking energy: -161.020 Base-Backbone interact. energy: -0.002 local terms energy: -143.154103 where: bonds (distance) C4'-P energy: -24.732 bonds (distance) P-C4' energy: -22.404 flat angles C4'-P-C4' energy: -24.984 flat angles P-C4'-P energy: -25.064 tors. eta vs tors. theta energy: -45.971 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: 2, replica: 1 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -522.282450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.282450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.948251 (E_RNA) where: Base-Base interactions energy: -382.171 where: short stacking energy: -135.782 Base-Backbone interact. energy: -0.133 local terms energy: -140.643731 where: bonds (distance) C4'-P energy: -25.889 bonds (distance) P-C4' energy: -33.829 flat angles C4'-P-C4' energy: -28.962 flat angles P-C4'-P energy: -13.235 tors. eta vs tors. theta energy: -38.729 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: 3, replica: 7 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -521.573739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.573739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.061325 (E_RNA) where: Base-Base interactions energy: -379.862 where: short stacking energy: -148.653 Base-Backbone interact. energy: -0.255 local terms energy: -143.944525 where: bonds (distance) C4'-P energy: -24.881 bonds (distance) P-C4' energy: -22.488 flat angles C4'-P-C4' energy: -28.738 flat angles P-C4'-P energy: -23.914 tors. eta vs tors. theta energy: -43.924 Dist. restrs. and SS energy: 2.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -479.493874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.493874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.173909 (E_RNA) where: Base-Base interactions energy: -340.276 where: short stacking energy: -127.514 Base-Backbone interact. energy: 0.535 local terms energy: -145.432277 where: bonds (distance) C4'-P energy: -25.901 bonds (distance) P-C4' energy: -29.770 flat angles C4'-P-C4' energy: -30.048 flat angles P-C4'-P energy: -23.964 tors. eta vs tors. theta energy: -35.749 Dist. restrs. and SS energy: 5.680 (S_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: 18 Temperature: 1.100000 Total energy: -482.751912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.751912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.487890 (E_RNA) where: Base-Base interactions energy: -361.095 where: short stacking energy: -139.628 Base-Backbone interact. energy: -1.706 local terms energy: -131.686143 where: bonds (distance) C4'-P energy: -21.856 bonds (distance) P-C4' energy: -27.361 flat angles C4'-P-C4' energy: -24.875 flat angles P-C4'-P energy: -18.149 tors. eta vs tors. theta energy: -39.446 Dist. restrs. and SS energy: 11.736 (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: 3 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -475.795550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.795550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.238909 (E_RNA) where: Base-Base interactions energy: -351.703 where: short stacking energy: -132.746 Base-Backbone interact. energy: -0.058 local terms energy: -129.477802 where: bonds (distance) C4'-P energy: -22.231 bonds (distance) P-C4' energy: -23.376 flat angles C4'-P-C4' energy: -27.650 flat angles P-C4'-P energy: -19.084 tors. eta vs tors. theta energy: -37.137 Dist. restrs. and SS energy: 5.443 (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: 9 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -440.367560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.367560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.730137 (E_RNA) where: Base-Base interactions energy: -336.349 where: short stacking energy: -128.433 Base-Backbone interact. energy: 0.088 local terms energy: -116.855202 where: bonds (distance) C4'-P energy: -21.156 bonds (distance) P-C4' energy: -18.615 flat angles C4'-P-C4' energy: -22.667 flat angles P-C4'-P energy: -18.475 tors. eta vs tors. theta energy: -35.942 Dist. restrs. and SS energy: 11.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.386 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -427.910548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.910548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.057210 (E_RNA) where: Base-Base interactions energy: -307.097 where: short stacking energy: -115.141 Base-Backbone interact. energy: -0.414 local terms energy: -132.547077 where: bonds (distance) C4'-P energy: -23.641 bonds (distance) P-C4' energy: -31.486 flat angles C4'-P-C4' energy: -28.756 flat angles P-C4'-P energy: -14.179 tors. eta vs tors. theta energy: -34.485 Dist. restrs. and SS energy: 12.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -404.657249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.657249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.603392 (E_RNA) where: Base-Base interactions energy: -303.739 where: short stacking energy: -117.040 Base-Backbone interact. energy: -0.057 local terms energy: -107.807027 where: bonds (distance) C4'-P energy: -18.966 bonds (distance) P-C4' energy: -24.653 flat angles C4'-P-C4' energy: -21.451 flat angles P-C4'-P energy: -11.351 tors. eta vs tors. theta energy: -31.386 Dist. restrs. and SS energy: 6.946 (S_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: 18 Temperature: 1.350000 Total energy: -368.429882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.429882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.586258 (E_RNA) where: Base-Base interactions energy: -274.395 where: short stacking energy: -100.574 Base-Backbone interact. energy: -0.366 local terms energy: -106.825348 where: bonds (distance) C4'-P energy: -13.884 bonds (distance) P-C4' energy: -20.482 flat angles C4'-P-C4' energy: -27.175 flat angles P-C4'-P energy: -10.907 tors. eta vs tors. theta energy: -34.378 Dist. restrs. and SS energy: 13.156 (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: 10 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -578.180526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.180526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.466025 (E_RNA) where: Base-Base interactions energy: -422.962 where: short stacking energy: -162.817 Base-Backbone interact. energy: -0.003 local terms energy: -155.500879 where: bonds (distance) C4'-P energy: -27.779 bonds (distance) P-C4' energy: -24.931 flat angles C4'-P-C4' energy: -28.536 flat angles P-C4'-P energy: -24.795 tors. eta vs tors. theta energy: -49.459 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -533.760957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.760957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.050949 (E_RNA) where: Base-Base interactions energy: -386.507 where: short stacking energy: -143.454 Base-Backbone interact. energy: 1.388 local terms energy: -149.931881 where: bonds (distance) C4'-P energy: -30.831 bonds (distance) P-C4' energy: -25.890 flat angles C4'-P-C4' energy: -27.412 flat angles P-C4'-P energy: -20.894 tors. eta vs tors. theta energy: -44.904 Dist. restrs. and SS energy: 1.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -517.771436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.771436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.208287 (E_RNA) where: Base-Base interactions energy: -378.434 where: short stacking energy: -145.217 Base-Backbone interact. energy: -0.066 local terms energy: -141.100742 where: bonds (distance) C4'-P energy: -20.965 bonds (distance) P-C4' energy: -32.691 flat angles C4'-P-C4' energy: -28.081 flat angles P-C4'-P energy: -22.751 tors. eta vs tors. theta energy: -36.612 Dist. restrs. and SS energy: 1.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.393 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -498.600228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.600228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.502338 (E_RNA) where: Base-Base interactions energy: -367.222 where: short stacking energy: -141.458 Base-Backbone interact. energy: 0.302 local terms energy: -138.582951 where: bonds (distance) C4'-P energy: -23.624 bonds (distance) P-C4' energy: -26.181 flat angles C4'-P-C4' energy: -22.569 flat angles P-C4'-P energy: -24.488 tors. eta vs tors. theta energy: -41.721 Dist. restrs. and SS energy: 6.902 (S_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: 19 Temperature: 1.100000 Total energy: -472.908088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.908088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.910288 (E_RNA) where: Base-Base interactions energy: -345.900 where: short stacking energy: -127.304 Base-Backbone interact. energy: -0.117 local terms energy: -128.893375 where: bonds (distance) C4'-P energy: -21.059 bonds (distance) P-C4' energy: -27.600 flat angles C4'-P-C4' energy: -28.634 flat angles P-C4'-P energy: -16.255 tors. eta vs tors. theta energy: -35.345 Dist. restrs. and SS energy: 2.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -472.919554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.919554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.379700 (E_RNA) where: Base-Base interactions energy: -349.112 where: short stacking energy: -133.190 Base-Backbone interact. energy: -1.068 local terms energy: -130.580700 where: bonds (distance) C4'-P energy: -20.663 bonds (distance) P-C4' energy: -22.898 flat angles C4'-P-C4' energy: -27.880 flat angles P-C4'-P energy: -20.451 tors. eta vs tors. theta energy: -38.689 Dist. restrs. and SS energy: 7.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.381 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -446.803425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.803425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.336355 (E_RNA) where: Base-Base interactions energy: -328.877 where: short stacking energy: -119.475 Base-Backbone interact. energy: -0.231 local terms energy: -124.227921 where: bonds (distance) C4'-P energy: -18.710 bonds (distance) P-C4' energy: -22.239 flat angles C4'-P-C4' energy: -27.512 flat angles P-C4'-P energy: -22.665 tors. eta vs tors. theta energy: -33.101 Dist. restrs. and SS energy: 6.533 (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: 2 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -410.431941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.431941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.865515 (E_RNA) where: Base-Base interactions energy: -311.474 where: short stacking energy: -124.566 Base-Backbone interact. energy: -1.143 local terms energy: -110.248733 where: bonds (distance) C4'-P energy: -17.772 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -26.326 flat angles P-C4'-P energy: -16.157 tors. eta vs tors. theta energy: -34.838 Dist. restrs. and SS energy: 12.434 (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: 5 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -407.864966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.864966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.991603 (E_RNA) where: Base-Base interactions energy: -307.092 where: short stacking energy: -112.334 Base-Backbone interact. energy: 1.868 local terms energy: -110.768134 where: bonds (distance) C4'-P energy: -32.221 bonds (distance) P-C4' energy: -22.061 flat angles C4'-P-C4' energy: -20.469 flat angles P-C4'-P energy: -10.214 tors. eta vs tors. theta energy: -25.804 Dist. restrs. and SS energy: 8.127 (S_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: 19 Temperature: 1.350000 Total energy: -360.266817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.266817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.428732 (E_RNA) where: Base-Base interactions energy: -259.207 where: short stacking energy: -100.365 Base-Backbone interact. energy: 0.722 local terms energy: -111.943777 where: bonds (distance) C4'-P energy: -20.749 bonds (distance) P-C4' energy: -23.549 flat angles C4'-P-C4' energy: -23.232 flat angles P-C4'-P energy: -16.671 tors. eta vs tors. theta energy: -27.743 Dist. restrs. and SS energy: 10.162 (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: 20 Temperature: 0.900000 Total energy: -603.654010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.654010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.772436 (E_RNA) where: Base-Base interactions energy: -430.107 where: short stacking energy: -166.104 Base-Backbone interact. energy: -0.123 local terms energy: -173.542165 where: bonds (distance) C4'-P energy: -30.404 bonds (distance) P-C4' energy: -32.310 flat angles C4'-P-C4' energy: -31.857 flat angles P-C4'-P energy: -27.051 tors. eta vs tors. theta energy: -51.921 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: 7 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -526.421471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.421471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.361613 (E_RNA) where: Base-Base interactions energy: -376.468 where: short stacking energy: -143.495 Base-Backbone interact. energy: -0.493 local terms energy: -152.400104 where: bonds (distance) C4'-P energy: -33.847 bonds (distance) P-C4' energy: -29.137 flat angles C4'-P-C4' energy: -29.588 flat angles P-C4'-P energy: -16.595 tors. eta vs tors. theta energy: -43.233 Dist. restrs. and SS energy: 2.940 (S_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: 20 Temperature: 1.000000 Total energy: -494.573590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.573590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.761260 (E_RNA) where: Base-Base interactions energy: -361.420 where: short stacking energy: -144.575 Base-Backbone interact. energy: 2.429 local terms energy: -143.770362 where: bonds (distance) C4'-P energy: -23.793 bonds (distance) P-C4' energy: -28.875 flat angles C4'-P-C4' energy: -29.446 flat angles P-C4'-P energy: -21.521 tors. eta vs tors. theta energy: -40.135 Dist. restrs. and SS energy: 8.188 (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: 1 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -502.874903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.874903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.460808 (E_RNA) where: Base-Base interactions energy: -372.886 where: short stacking energy: -143.582 Base-Backbone interact. energy: 0.622 local terms energy: -133.196288 where: bonds (distance) C4'-P energy: -19.838 bonds (distance) P-C4' energy: -28.726 flat angles C4'-P-C4' energy: -31.238 flat angles P-C4'-P energy: -16.200 tors. eta vs tors. theta energy: -37.194 Dist. restrs. and SS energy: 2.586 (S_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: 20 Temperature: 1.100000 Total energy: -473.773237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.773237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.448529 (E_RNA) where: Base-Base interactions energy: -344.352 where: short stacking energy: -128.765 Base-Backbone interact. energy: -0.581 local terms energy: -133.516231 where: bonds (distance) C4'-P energy: -21.316 bonds (distance) P-C4' energy: -28.388 flat angles C4'-P-C4' energy: -29.919 flat angles P-C4'-P energy: -16.645 tors. eta vs tors. theta energy: -37.247 Dist. restrs. and SS energy: 4.675 (S_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: 20 Temperature: 1.150000 Total energy: -477.539338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.539338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.665818 (E_RNA) where: Base-Base interactions energy: -339.601 where: short stacking energy: -134.880 Base-Backbone interact. energy: 1.581 local terms energy: -142.645818 where: bonds (distance) C4'-P energy: -25.485 bonds (distance) P-C4' energy: -29.270 flat angles C4'-P-C4' energy: -34.592 flat angles P-C4'-P energy: -19.354 tors. eta vs tors. theta energy: -33.945 Dist. restrs. and SS energy: 3.126 (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: 2 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -412.635314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.635314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.147629 (E_RNA) where: Base-Base interactions energy: -310.361 where: short stacking energy: -121.445 Base-Backbone interact. energy: -0.906 local terms energy: -113.881097 where: bonds (distance) C4'-P energy: -25.472 bonds (distance) P-C4' energy: -21.560 flat angles C4'-P-C4' energy: -18.766 flat angles P-C4'-P energy: -16.050 tors. eta vs tors. theta energy: -32.033 Dist. restrs. and SS energy: 12.512 (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: 3 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -419.453510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.453510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.782217 (E_RNA) where: Base-Base interactions energy: -307.425 where: short stacking energy: -117.130 Base-Backbone interact. energy: -0.233 local terms energy: -125.125049 where: bonds (distance) C4'-P energy: -26.482 bonds (distance) P-C4' energy: -15.221 flat angles C4'-P-C4' energy: -30.528 flat angles P-C4'-P energy: -21.419 tors. eta vs tors. theta energy: -31.474 Dist. restrs. and SS energy: 13.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -417.393672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.393672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.803170 (E_RNA) where: Base-Base interactions energy: -307.247 where: short stacking energy: -113.282 Base-Backbone interact. energy: -0.020 local terms energy: -114.535329 where: bonds (distance) C4'-P energy: -20.133 bonds (distance) P-C4' energy: -17.116 flat angles C4'-P-C4' energy: -28.659 flat angles P-C4'-P energy: -20.466 tors. eta vs tors. theta energy: -28.162 Dist. restrs. and SS energy: 4.409 (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: 20 Temperature: 1.350000 Total energy: -373.231025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.231025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.225607 (E_RNA) where: Base-Base interactions energy: -261.441 where: short stacking energy: -90.797 Base-Backbone interact. energy: 0.409 local terms energy: -119.193353 where: bonds (distance) C4'-P energy: -25.779 bonds (distance) P-C4' energy: -22.656 flat angles C4'-P-C4' energy: -22.610 flat angles P-C4'-P energy: -20.877 tors. eta vs tors. theta energy: -27.271 Dist. restrs. and SS energy: 6.995 (S_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: 21 Temperature: 0.900000 Total energy: -594.651151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.651151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.764060 (E_RNA) where: Base-Base interactions energy: -426.576 where: short stacking energy: -163.460 Base-Backbone interact. energy: -0.001 local terms energy: -168.187140 where: bonds (distance) C4'-P energy: -30.454 bonds (distance) P-C4' energy: -29.961 flat angles C4'-P-C4' energy: -32.952 flat angles P-C4'-P energy: -23.642 tors. eta vs tors. theta energy: -51.178 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: 7 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -539.361106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.361106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.181664 (E_RNA) where: Base-Base interactions energy: -384.676 where: short stacking energy: -141.456 Base-Backbone interact. energy: -0.826 local terms energy: -155.679449 where: bonds (distance) C4'-P energy: -25.658 bonds (distance) P-C4' energy: -28.236 flat angles C4'-P-C4' energy: -30.656 flat angles P-C4'-P energy: -26.154 tors. eta vs tors. theta energy: -44.976 Dist. restrs. and SS energy: 1.821 (S_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: 21 Temperature: 1.000000 Total energy: -502.172103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.172103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.427534 (E_RNA) where: Base-Base interactions energy: -365.239 where: short stacking energy: -136.560 Base-Backbone interact. energy: -0.828 local terms energy: -143.360272 where: bonds (distance) C4'-P energy: -33.012 bonds (distance) P-C4' energy: -23.857 flat angles C4'-P-C4' energy: -27.410 flat angles P-C4'-P energy: -21.697 tors. eta vs tors. theta energy: -37.384 Dist. restrs. and SS energy: 7.255 (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: 1 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -520.529684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.529684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.775646 (E_RNA) where: Base-Base interactions energy: -374.918 where: short stacking energy: -136.626 Base-Backbone interact. energy: -0.014 local terms energy: -146.973704 where: bonds (distance) C4'-P energy: -27.759 bonds (distance) P-C4' energy: -30.888 flat angles C4'-P-C4' energy: -29.704 flat angles P-C4'-P energy: -21.080 tors. eta vs tors. theta energy: -37.542 Dist. restrs. and SS energy: 1.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -478.876993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.876993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.101475 (E_RNA) where: Base-Base interactions energy: -350.099 where: short stacking energy: -136.752 Base-Backbone interact. energy: -0.393 local terms energy: -134.608595 where: bonds (distance) C4'-P energy: -22.912 bonds (distance) P-C4' energy: -24.520 flat angles C4'-P-C4' energy: -28.906 flat angles P-C4'-P energy: -19.039 tors. eta vs tors. theta energy: -39.232 Dist. restrs. and SS energy: 6.224 (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: 4 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -475.824890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.824890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.056663 (E_RNA) where: Base-Base interactions energy: -353.168 where: short stacking energy: -130.402 Base-Backbone interact. energy: -0.875 local terms energy: -127.013019 where: bonds (distance) C4'-P energy: -25.341 bonds (distance) P-C4' energy: -25.597 flat angles C4'-P-C4' energy: -22.304 flat angles P-C4'-P energy: -16.404 tors. eta vs tors. theta energy: -37.367 Dist. restrs. and SS energy: 5.232 (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: 2 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -482.853297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.853297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.730353 (E_RNA) where: Base-Base interactions energy: -350.571 where: short stacking energy: -131.021 Base-Backbone interact. energy: -0.385 local terms energy: -134.774181 where: bonds (distance) C4'-P energy: -22.840 bonds (distance) P-C4' energy: -28.661 flat angles C4'-P-C4' energy: -23.870 flat angles P-C4'-P energy: -20.339 tors. eta vs tors. theta energy: -39.064 Dist. restrs. and SS energy: 2.877 (S_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: 21 Temperature: 1.250000 Total energy: -432.862988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.862988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.364736 (E_RNA) where: Base-Base interactions energy: -319.990 where: short stacking energy: -129.487 Base-Backbone interact. energy: 0.105 local terms energy: -122.479497 where: bonds (distance) C4'-P energy: -24.626 bonds (distance) P-C4' energy: -27.993 flat angles C4'-P-C4' energy: -14.235 flat angles P-C4'-P energy: -20.921 tors. eta vs tors. theta energy: -34.704 Dist. restrs. and SS energy: 9.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -414.346393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.346393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.342022 (E_RNA) where: Base-Base interactions energy: -306.574 where: short stacking energy: -114.212 Base-Backbone interact. energy: 0.333 local terms energy: -115.101739 where: bonds (distance) C4'-P energy: -13.244 bonds (distance) P-C4' energy: -21.957 flat angles C4'-P-C4' energy: -26.536 flat angles P-C4'-P energy: -18.335 tors. eta vs tors. theta energy: -35.029 Dist. restrs. and SS energy: 6.996 (S_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: 21 Temperature: 1.350000 Total energy: -371.487478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.487478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.202526 (E_RNA) where: Base-Base interactions energy: -262.044 where: short stacking energy: -103.058 Base-Backbone interact. energy: -0.857 local terms energy: -120.301109 where: bonds (distance) C4'-P energy: -19.767 bonds (distance) P-C4' energy: -24.975 flat angles C4'-P-C4' energy: -23.911 flat angles P-C4'-P energy: -20.578 tors. eta vs tors. theta energy: -31.070 Dist. restrs. and SS energy: 11.715 (S_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: 22 Temperature: 0.900000 Total energy: -591.926785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.926785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.195805 (E_RNA) where: Base-Base interactions energy: -430.661 where: short stacking energy: -163.788 Base-Backbone interact. energy: -0.005 local terms energy: -161.529729 where: bonds (distance) C4'-P energy: -28.540 bonds (distance) P-C4' energy: -26.354 flat angles C4'-P-C4' energy: -31.575 flat angles P-C4'-P energy: -24.680 tors. eta vs tors. theta energy: -50.380 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: 7 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -547.632923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.632923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.985514 (E_RNA) where: Base-Base interactions energy: -392.075 where: short stacking energy: -147.576 Base-Backbone interact. energy: -1.026 local terms energy: -156.884262 where: bonds (distance) C4'-P energy: -30.205 bonds (distance) P-C4' energy: -29.611 flat angles C4'-P-C4' energy: -29.766 flat angles P-C4'-P energy: -21.856 tors. eta vs tors. theta energy: -45.445 Dist. restrs. and SS energy: 2.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -518.201384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.201384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.444313 (E_RNA) where: Base-Base interactions energy: -378.715 where: short stacking energy: -143.496 Base-Backbone interact. energy: -0.062 local terms energy: -142.413378 where: bonds (distance) C4'-P energy: -30.090 bonds (distance) P-C4' energy: -25.784 flat angles C4'-P-C4' energy: -29.297 flat angles P-C4'-P energy: -21.030 tors. eta vs tors. theta energy: -36.213 Dist. restrs. and SS energy: 1.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.746 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -490.935204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.935204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.646298 (E_RNA) where: Base-Base interactions energy: -349.445 where: short stacking energy: -136.319 Base-Backbone interact. energy: -0.616 local terms energy: -146.585960 where: bonds (distance) C4'-P energy: -29.526 bonds (distance) P-C4' energy: -32.320 flat angles C4'-P-C4' energy: -26.563 flat angles P-C4'-P energy: -19.867 tors. eta vs tors. theta energy: -38.309 Dist. restrs. and SS energy: 5.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -522.104690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.104690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.337654 (E_RNA) where: Base-Base interactions energy: -395.591 where: short stacking energy: -144.879 Base-Backbone interact. energy: -0.818 local terms energy: -125.929358 where: bonds (distance) C4'-P energy: -20.086 bonds (distance) P-C4' energy: -26.451 flat angles C4'-P-C4' energy: -23.035 flat angles P-C4'-P energy: -16.546 tors. eta vs tors. theta energy: -39.811 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: 4 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -478.426715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.426715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.241995 (E_RNA) where: Base-Base interactions energy: -346.506 where: short stacking energy: -127.629 Base-Backbone interact. energy: -0.050 local terms energy: -137.685999 where: bonds (distance) C4'-P energy: -23.980 bonds (distance) P-C4' energy: -28.057 flat angles C4'-P-C4' energy: -30.083 flat angles P-C4'-P energy: -18.649 tors. eta vs tors. theta energy: -36.917 Dist. restrs. and SS energy: 5.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -521.120450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.120450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.877566 (E_RNA) where: Base-Base interactions energy: -382.610 where: short stacking energy: -146.768 Base-Backbone interact. energy: -0.437 local terms energy: -138.830614 where: bonds (distance) C4'-P energy: -20.637 bonds (distance) P-C4' energy: -30.518 flat angles C4'-P-C4' energy: -26.124 flat angles P-C4'-P energy: -18.276 tors. eta vs tors. theta energy: -43.276 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -459.633068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.633068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.896023 (E_RNA) where: Base-Base interactions energy: -348.595 where: short stacking energy: -126.484 Base-Backbone interact. energy: -0.622 local terms energy: -116.679233 where: bonds (distance) C4'-P energy: -22.655 bonds (distance) P-C4' energy: -15.147 flat angles C4'-P-C4' energy: -26.144 flat angles P-C4'-P energy: -17.249 tors. eta vs tors. theta energy: -35.484 Dist. restrs. and SS energy: 6.263 (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: 6 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -399.809882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.809882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.497455 (E_RNA) where: Base-Base interactions energy: -293.703 where: short stacking energy: -110.667 Base-Backbone interact. energy: 0.902 local terms energy: -112.696711 where: bonds (distance) C4'-P energy: -24.691 bonds (distance) P-C4' energy: -16.700 flat angles C4'-P-C4' energy: -28.391 flat angles P-C4'-P energy: -10.457 tors. eta vs tors. theta energy: -32.458 Dist. restrs. and SS energy: 5.688 (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: 5 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -398.108753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.108753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.868515 (E_RNA) where: Base-Base interactions energy: -299.822 where: short stacking energy: -108.909 Base-Backbone interact. energy: -0.851 local terms energy: -104.196071 where: bonds (distance) C4'-P energy: -13.725 bonds (distance) P-C4' energy: -26.111 flat angles C4'-P-C4' energy: -20.380 flat angles P-C4'-P energy: -11.169 tors. eta vs tors. theta energy: -32.810 Dist. restrs. and SS energy: 6.760 (S_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: 23 Temperature: 0.900000 Total energy: -590.492864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.492864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.687642 (E_RNA) where: Base-Base interactions energy: -428.524 where: short stacking energy: -164.188 Base-Backbone interact. energy: -0.001 local terms energy: -162.163162 where: bonds (distance) C4'-P energy: -29.208 bonds (distance) P-C4' energy: -27.490 flat angles C4'-P-C4' energy: -30.449 flat angles P-C4'-P energy: -25.083 tors. eta vs tors. theta energy: -49.934 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: 1 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -524.506286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.506286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.177687 (E_RNA) where: Base-Base interactions energy: -381.777 where: short stacking energy: -139.577 Base-Backbone interact. energy: -0.208 local terms energy: -143.193655 where: bonds (distance) C4'-P energy: -23.423 bonds (distance) P-C4' energy: -32.343 flat angles C4'-P-C4' energy: -28.165 flat angles P-C4'-P energy: -21.822 tors. eta vs tors. theta energy: -37.441 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -544.217963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.217963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.124992 (E_RNA) where: Base-Base interactions energy: -398.135 where: short stacking energy: -146.867 Base-Backbone interact. energy: -0.218 local terms energy: -146.771344 where: bonds (distance) C4'-P energy: -21.358 bonds (distance) P-C4' energy: -30.313 flat angles C4'-P-C4' energy: -30.208 flat angles P-C4'-P energy: -23.617 tors. eta vs tors. theta energy: -41.275 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: 4, replica: 8 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -509.918243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.918243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.520218 (E_RNA) where: Base-Base interactions energy: -369.007 where: short stacking energy: -138.860 Base-Backbone interact. energy: -1.182 local terms energy: -143.331031 where: bonds (distance) C4'-P energy: -22.847 bonds (distance) P-C4' energy: -31.553 flat angles C4'-P-C4' energy: -30.822 flat angles P-C4'-P energy: -17.546 tors. eta vs tors. theta energy: -40.563 Dist. restrs. and SS energy: 3.602 (S_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: 23 Temperature: 1.100000 Total energy: -521.585745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.585745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.204445 (E_RNA) where: Base-Base interactions energy: -386.379 where: short stacking energy: -138.851 Base-Backbone interact. energy: -0.379 local terms energy: -135.446350 where: bonds (distance) C4'-P energy: -24.311 bonds (distance) P-C4' energy: -26.530 flat angles C4'-P-C4' energy: -22.919 flat angles P-C4'-P energy: -19.743 tors. eta vs tors. theta energy: -41.944 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -534.049268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.049268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.466746 (E_RNA) where: Base-Base interactions energy: -389.956 where: short stacking energy: -142.052 Base-Backbone interact. energy: -0.964 local terms energy: -143.546851 where: bonds (distance) C4'-P energy: -21.142 bonds (distance) P-C4' energy: -23.562 flat angles C4'-P-C4' energy: -30.517 flat angles P-C4'-P energy: -24.083 tors. eta vs tors. theta energy: -44.243 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: 7, replica: 4 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -485.112434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.112434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.974643 (E_RNA) where: Base-Base interactions energy: -344.509 where: short stacking energy: -120.488 Base-Backbone interact. energy: 0.546 local terms energy: -144.011738 where: bonds (distance) C4'-P energy: -29.711 bonds (distance) P-C4' energy: -23.397 flat angles C4'-P-C4' energy: -32.410 flat angles P-C4'-P energy: -21.125 tors. eta vs tors. theta energy: -37.369 Dist. restrs. and SS energy: 2.862 (S_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: 23 Temperature: 1.250000 Total energy: -473.659403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.659403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.334845 (E_RNA) where: Base-Base interactions energy: -357.088 where: short stacking energy: -129.088 Base-Backbone interact. energy: -0.807 local terms energy: -121.439705 where: bonds (distance) C4'-P energy: -25.404 bonds (distance) P-C4' energy: -23.022 flat angles C4'-P-C4' energy: -22.441 flat angles P-C4'-P energy: -13.825 tors. eta vs tors. theta energy: -36.748 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: 9, replica: 6 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -373.357804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.357804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.813479 (E_RNA) where: Base-Base interactions energy: -278.663 where: short stacking energy: -96.450 Base-Backbone interact. energy: 0.502 local terms energy: -104.652044 where: bonds (distance) C4'-P energy: -25.961 bonds (distance) P-C4' energy: -19.731 flat angles C4'-P-C4' energy: -20.494 flat angles P-C4'-P energy: -13.458 tors. eta vs tors. theta energy: -25.007 Dist. restrs. and SS energy: 9.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -395.553753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.553753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.322059 (E_RNA) where: Base-Base interactions energy: -289.308 where: short stacking energy: -109.784 Base-Backbone interact. energy: -0.742 local terms energy: -114.272425 where: bonds (distance) C4'-P energy: -25.721 bonds (distance) P-C4' energy: -18.950 flat angles C4'-P-C4' energy: -25.427 flat angles P-C4'-P energy: -14.553 tors. eta vs tors. theta energy: -29.622 Dist. restrs. and SS energy: 8.768 (S_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: 24 Temperature: 0.900000 Total energy: -594.855408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.855408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.091727 (E_RNA) where: Base-Base interactions energy: -427.395 where: short stacking energy: -166.419 Base-Backbone interact. energy: -0.006 local terms energy: -167.690865 where: bonds (distance) C4'-P energy: -28.916 bonds (distance) P-C4' energy: -29.079 flat angles C4'-P-C4' energy: -34.004 flat angles P-C4'-P energy: -23.758 tors. eta vs tors. theta energy: -51.933 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: 1 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -524.908273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.908273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.186111 (E_RNA) where: Base-Base interactions energy: -376.364 where: short stacking energy: -146.270 Base-Backbone interact. energy: -0.357 local terms energy: -149.852954 where: bonds (distance) C4'-P energy: -30.597 bonds (distance) P-C4' energy: -28.141 flat angles C4'-P-C4' energy: -30.726 flat angles P-C4'-P energy: -19.900 tors. eta vs tors. theta energy: -40.489 Dist. restrs. and SS energy: 1.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.387 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -554.884881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.884881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.035539 (E_RNA) where: Base-Base interactions energy: -406.050 where: short stacking energy: -149.513 Base-Backbone interact. energy: 0.103 local terms energy: -149.088727 where: bonds (distance) C4'-P energy: -32.093 bonds (distance) P-C4' energy: -18.862 flat angles C4'-P-C4' energy: -28.505 flat angles P-C4'-P energy: -24.079 tors. eta vs tors. theta energy: -45.549 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: 8 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -485.167694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.167694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.948636 (E_RNA) where: Base-Base interactions energy: -358.499 where: short stacking energy: -138.408 Base-Backbone interact. energy: -0.664 local terms energy: -129.785618 where: bonds (distance) C4'-P energy: -27.364 bonds (distance) P-C4' energy: -22.374 flat angles C4'-P-C4' energy: -24.683 flat angles P-C4'-P energy: -19.312 tors. eta vs tors. theta energy: -36.053 Dist. restrs. and SS energy: 3.781 (S_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: 24 Temperature: 1.100000 Total energy: -535.982920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.982920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.875878 (E_RNA) where: Base-Base interactions energy: -388.435 where: short stacking energy: -151.077 Base-Backbone interact. energy: 0.078 local terms energy: -148.519110 where: bonds (distance) C4'-P energy: -25.894 bonds (distance) P-C4' energy: -30.443 flat angles C4'-P-C4' energy: -27.131 flat angles P-C4'-P energy: -20.542 tors. eta vs tors. theta energy: -44.510 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -543.461011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.461011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.097890 (E_RNA) where: Base-Base interactions energy: -400.706 where: short stacking energy: -147.831 Base-Backbone interact. energy: -0.833 local terms energy: -142.559220 where: bonds (distance) C4'-P energy: -23.668 bonds (distance) P-C4' energy: -18.710 flat angles C4'-P-C4' energy: -32.490 flat angles P-C4'-P energy: -23.299 tors. eta vs tors. theta energy: -44.391 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: 7, replica: 3 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -468.121037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.121037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.304173 (E_RNA) where: Base-Base interactions energy: -344.166 where: short stacking energy: -130.061 Base-Backbone interact. energy: -0.160 local terms energy: -125.978245 where: bonds (distance) C4'-P energy: -23.168 bonds (distance) P-C4' energy: -24.636 flat angles C4'-P-C4' energy: -17.839 flat angles P-C4'-P energy: -19.940 tors. eta vs tors. theta energy: -40.396 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: 8, replica: 4 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -461.331075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.331075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.742650 (E_RNA) where: Base-Base interactions energy: -328.679 where: short stacking energy: -121.079 Base-Backbone interact. energy: 2.271 local terms energy: -136.335006 where: bonds (distance) C4'-P energy: -18.025 bonds (distance) P-C4' energy: -29.018 flat angles C4'-P-C4' energy: -29.376 flat angles P-C4'-P energy: -22.240 tors. eta vs tors. theta energy: -37.676 Dist. restrs. and SS energy: 1.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -383.803308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.803308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.299953 (E_RNA) where: Base-Base interactions energy: -284.762 where: short stacking energy: -107.638 Base-Backbone interact. energy: 0.267 local terms energy: -105.804490 where: bonds (distance) C4'-P energy: -24.360 bonds (distance) P-C4' energy: -21.334 flat angles C4'-P-C4' energy: -20.613 flat angles P-C4'-P energy: -11.579 tors. eta vs tors. theta energy: -27.920 Dist. restrs. and SS energy: 6.497 (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: 6 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -401.848004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.848004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.222608 (E_RNA) where: Base-Base interactions energy: -292.580 where: short stacking energy: -110.987 Base-Backbone interact. energy: 0.896 local terms energy: -116.137018 where: bonds (distance) C4'-P energy: -21.527 bonds (distance) P-C4' energy: -28.994 flat angles C4'-P-C4' energy: -23.855 flat angles P-C4'-P energy: -7.735 tors. eta vs tors. theta energy: -34.025 Dist. restrs. and SS energy: 5.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.598 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -593.425682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.425682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.443743 (E_RNA) where: Base-Base interactions energy: -427.950 where: short stacking energy: -164.745 Base-Backbone interact. energy: -0.710 local terms energy: -164.783726 where: bonds (distance) C4'-P energy: -26.392 bonds (distance) P-C4' energy: -30.433 flat angles C4'-P-C4' energy: -27.368 flat angles P-C4'-P energy: -28.351 tors. eta vs tors. theta energy: -52.241 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -555.068512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.068512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.622299 (E_RNA) where: Base-Base interactions energy: -401.099 where: short stacking energy: -150.398 Base-Backbone interact. energy: -0.254 local terms energy: -154.269503 where: bonds (distance) C4'-P energy: -27.745 bonds (distance) P-C4' energy: -28.038 flat angles C4'-P-C4' energy: -30.633 flat angles P-C4'-P energy: -21.195 tors. eta vs tors. theta energy: -46.658 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: 3, replica: 1 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -525.469267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.469267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.936653 (E_RNA) where: Base-Base interactions energy: -383.202 where: short stacking energy: -136.218 Base-Backbone interact. energy: -0.009 local terms energy: -143.361140 where: bonds (distance) C4'-P energy: -25.068 bonds (distance) P-C4' energy: -30.421 flat angles C4'-P-C4' energy: -30.749 flat angles P-C4'-P energy: -18.680 tors. eta vs tors. theta energy: -38.443 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.636 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -545.043554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.043554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.196980 (E_RNA) where: Base-Base interactions energy: -400.983 where: short stacking energy: -150.847 Base-Backbone interact. energy: -0.025 local terms energy: -144.188923 where: bonds (distance) C4'-P energy: -24.459 bonds (distance) P-C4' energy: -25.931 flat angles C4'-P-C4' energy: -26.449 flat angles P-C4'-P energy: -23.452 tors. eta vs tors. theta energy: -43.898 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: 8 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -498.441716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.441716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.992389 (E_RNA) where: Base-Base interactions energy: -360.627 where: short stacking energy: -131.626 Base-Backbone interact. energy: -0.784 local terms energy: -143.581804 where: bonds (distance) C4'-P energy: -29.016 bonds (distance) P-C4' energy: -26.958 flat angles C4'-P-C4' energy: -29.706 flat angles P-C4'-P energy: -19.968 tors. eta vs tors. theta energy: -37.934 Dist. restrs. and SS energy: 6.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -536.401632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.401632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.853462 (E_RNA) where: Base-Base interactions energy: -403.612 where: short stacking energy: -156.998 Base-Backbone interact. energy: -1.070 local terms energy: -132.171504 where: bonds (distance) C4'-P energy: -26.367 bonds (distance) P-C4' energy: -14.305 flat angles C4'-P-C4' energy: -28.115 flat angles P-C4'-P energy: -20.103 tors. eta vs tors. theta energy: -43.281 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: 7, replica: 3 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -473.921359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.921359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.418682 (E_RNA) where: Base-Base interactions energy: -339.490 where: short stacking energy: -130.269 Base-Backbone interact. energy: 1.681 local terms energy: -141.609821 where: bonds (distance) C4'-P energy: -25.955 bonds (distance) P-C4' energy: -31.830 flat angles C4'-P-C4' energy: -27.549 flat angles P-C4'-P energy: -20.792 tors. eta vs tors. theta energy: -35.484 Dist. restrs. and SS energy: 5.497 (S_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: 25 Temperature: 1.250000 Total energy: -442.037213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.037213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.318183 (E_RNA) where: Base-Base interactions energy: -325.573 where: short stacking energy: -117.988 Base-Backbone interact. energy: -0.112 local terms energy: -119.633031 where: bonds (distance) C4'-P energy: -19.099 bonds (distance) P-C4' energy: -21.874 flat angles C4'-P-C4' energy: -29.501 flat angles P-C4'-P energy: -15.379 tors. eta vs tors. theta energy: -33.781 Dist. restrs. and SS energy: 3.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -397.114063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.114063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.954229 (E_RNA) where: Base-Base interactions energy: -296.493 where: short stacking energy: -106.948 Base-Backbone interact. energy: 4.944 local terms energy: -110.405132 where: bonds (distance) C4'-P energy: -19.270 bonds (distance) P-C4' energy: -20.339 flat angles C4'-P-C4' energy: -24.341 flat angles P-C4'-P energy: -16.880 tors. eta vs tors. theta energy: -29.575 Dist. restrs. and SS energy: 4.840 (S_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: 25 Temperature: 1.350000 Total energy: -391.701001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.701001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.519255 (E_RNA) where: Base-Base interactions energy: -294.778 where: short stacking energy: -103.395 Base-Backbone interact. energy: -0.310 local terms energy: -104.431563 where: bonds (distance) C4'-P energy: -23.508 bonds (distance) P-C4' energy: -14.738 flat angles C4'-P-C4' energy: -24.399 flat angles P-C4'-P energy: -9.419 tors. eta vs tors. theta energy: -32.367 Dist. restrs. and SS energy: 7.818 (S_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: 26 Temperature: 0.900000 Total energy: -595.331361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.331361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.446651 (E_RNA) where: Base-Base interactions energy: -422.307 where: short stacking energy: -162.351 Base-Backbone interact. energy: -0.006 local terms energy: -173.133334 where: bonds (distance) C4'-P energy: -32.916 bonds (distance) P-C4' energy: -32.492 flat angles C4'-P-C4' energy: -32.747 flat angles P-C4'-P energy: -25.408 tors. eta vs tors. theta energy: -49.571 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: 7 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -552.832898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.832898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.012341 (E_RNA) where: Base-Base interactions energy: -398.877 where: short stacking energy: -140.238 Base-Backbone interact. energy: 0.790 local terms energy: -154.926093 where: bonds (distance) C4'-P energy: -31.647 bonds (distance) P-C4' energy: -28.176 flat angles C4'-P-C4' energy: -27.441 flat angles P-C4'-P energy: -22.849 tors. eta vs tors. theta energy: -44.813 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: 9 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -559.392619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.392619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.854704 (E_RNA) where: Base-Base interactions energy: -414.664 where: short stacking energy: -155.633 Base-Backbone interact. energy: -0.877 local terms energy: -144.314492 where: bonds (distance) C4'-P energy: -24.176 bonds (distance) P-C4' energy: -26.126 flat angles C4'-P-C4' energy: -28.918 flat angles P-C4'-P energy: -20.128 tors. eta vs tors. theta energy: -44.966 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: 4, replica: 1 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -519.444109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.444109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.464763 (E_RNA) where: Base-Base interactions energy: -378.896 where: short stacking energy: -143.906 Base-Backbone interact. energy: -0.364 local terms energy: -141.204513 where: bonds (distance) C4'-P energy: -26.030 bonds (distance) P-C4' energy: -26.908 flat angles C4'-P-C4' energy: -26.542 flat angles P-C4'-P energy: -20.618 tors. eta vs tors. theta energy: -41.106 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: 5, replica: 2 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -545.329586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.329586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.539767 (E_RNA) where: Base-Base interactions energy: -404.154 where: short stacking energy: -151.898 Base-Backbone interact. energy: -0.371 local terms energy: -141.014734 where: bonds (distance) C4'-P energy: -20.198 bonds (distance) P-C4' energy: -22.509 flat angles C4'-P-C4' energy: -30.306 flat angles P-C4'-P energy: -23.482 tors. eta vs tors. theta energy: -44.520 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: 8 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -470.181215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.181215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.202675 (E_RNA) where: Base-Base interactions energy: -347.981 where: short stacking energy: -131.895 Base-Backbone interact. energy: -1.248 local terms energy: -131.972913 where: bonds (distance) C4'-P energy: -18.918 bonds (distance) P-C4' energy: -22.347 flat angles C4'-P-C4' energy: -32.591 flat angles P-C4'-P energy: -21.557 tors. eta vs tors. theta energy: -36.560 Dist. restrs. and SS energy: 11.021 (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: 3 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -480.449935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.449935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.998859 (E_RNA) where: Base-Base interactions energy: -353.266 where: short stacking energy: -139.040 Base-Backbone interact. energy: -0.250 local terms energy: -129.482753 where: bonds (distance) C4'-P energy: -22.814 bonds (distance) P-C4' energy: -23.270 flat angles C4'-P-C4' energy: -27.541 flat angles P-C4'-P energy: -16.249 tors. eta vs tors. theta energy: -39.609 Dist. restrs. and SS energy: 2.549 (S_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: 26 Temperature: 1.250000 Total energy: -460.740118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.740118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.040795 (E_RNA) where: Base-Base interactions energy: -333.079 where: short stacking energy: -126.962 Base-Backbone interact. energy: -0.444 local terms energy: -128.518359 where: bonds (distance) C4'-P energy: -25.064 bonds (distance) P-C4' energy: -28.206 flat angles C4'-P-C4' energy: -19.597 flat angles P-C4'-P energy: -17.909 tors. eta vs tors. theta energy: -37.742 Dist. restrs. and SS energy: 1.301 (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: 26 Temperature: 1.300000 Total energy: -386.359254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.359254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.772317 (E_RNA) where: Base-Base interactions energy: -275.967 where: short stacking energy: -104.058 Base-Backbone interact. energy: 3.726 local terms energy: -120.530701 where: bonds (distance) C4'-P energy: -16.836 bonds (distance) P-C4' energy: -28.756 flat angles C4'-P-C4' energy: -25.089 flat angles P-C4'-P energy: -15.877 tors. eta vs tors. theta energy: -33.973 Dist. restrs. and SS energy: 6.413 (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: 5 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -375.044019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.044019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.289239 (E_RNA) where: Base-Base interactions energy: -277.000 where: short stacking energy: -100.222 Base-Backbone interact. energy: -0.018 local terms energy: -107.271226 where: bonds (distance) C4'-P energy: -27.626 bonds (distance) P-C4' energy: -16.713 flat angles C4'-P-C4' energy: -22.553 flat angles P-C4'-P energy: -18.356 tors. eta vs tors. theta energy: -22.022 Dist. restrs. and SS energy: 9.245 (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: 10 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -595.657739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.657739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.925781 (E_RNA) where: Base-Base interactions energy: -428.094 where: short stacking energy: -161.327 Base-Backbone interact. energy: 1.084 local terms energy: -168.915908 where: bonds (distance) C4'-P energy: -29.307 bonds (distance) P-C4' energy: -32.124 flat angles C4'-P-C4' energy: -31.429 flat angles P-C4'-P energy: -25.092 tors. eta vs tors. theta energy: -50.965 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: 27 Temperature: 0.950000 Total energy: -563.855233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.855233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.363253 (E_RNA) where: Base-Base interactions energy: -410.777 where: short stacking energy: -150.433 Base-Backbone interact. energy: -0.014 local terms energy: -153.572517 where: bonds (distance) C4'-P energy: -22.196 bonds (distance) P-C4' energy: -31.703 flat angles C4'-P-C4' energy: -29.297 flat angles P-C4'-P energy: -23.521 tors. eta vs tors. theta energy: -46.855 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: 3, replica: 7 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -558.695724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.695724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.399900 (E_RNA) where: Base-Base interactions energy: -405.336 where: short stacking energy: -155.532 Base-Backbone interact. energy: -0.028 local terms energy: -154.036393 where: bonds (distance) C4'-P energy: -32.142 bonds (distance) P-C4' energy: -30.269 flat angles C4'-P-C4' energy: -29.476 flat angles P-C4'-P energy: -19.364 tors. eta vs tors. theta energy: -42.785 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -547.820885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.820885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.097008 (E_RNA) where: Base-Base interactions energy: -407.317 where: short stacking energy: -152.721 Base-Backbone interact. energy: -0.682 local terms energy: -140.098122 where: bonds (distance) C4'-P energy: -21.171 bonds (distance) P-C4' energy: -23.710 flat angles C4'-P-C4' energy: -28.113 flat angles P-C4'-P energy: -21.170 tors. eta vs tors. theta energy: -45.934 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: 1 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -526.086136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.086136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.059441 (E_RNA) where: Base-Base interactions energy: -387.856 where: short stacking energy: -149.399 Base-Backbone interact. energy: 0.527 local terms energy: -140.730177 where: bonds (distance) C4'-P energy: -21.238 bonds (distance) P-C4' energy: -31.491 flat angles C4'-P-C4' energy: -27.767 flat angles P-C4'-P energy: -19.635 tors. eta vs tors. theta energy: -40.599 Dist. restrs. and SS energy: 1.973 (S_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: 27 Temperature: 1.150000 Total energy: -550.894283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.894283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.076172 (E_RNA) where: Base-Base interactions energy: -402.439 where: short stacking energy: -148.589 Base-Backbone interact. energy: -0.046 local terms energy: -148.591824 where: bonds (distance) C4'-P energy: -16.443 bonds (distance) P-C4' energy: -29.950 flat angles C4'-P-C4' energy: -31.461 flat angles P-C4'-P energy: -20.569 tors. eta vs tors. theta energy: -50.169 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: 7, replica: 8 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -459.795236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.795236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.375272 (E_RNA) where: Base-Base interactions energy: -336.278 where: short stacking energy: -122.136 Base-Backbone interact. energy: 1.962 local terms energy: -131.059735 where: bonds (distance) C4'-P energy: -21.788 bonds (distance) P-C4' energy: -29.801 flat angles C4'-P-C4' energy: -30.265 flat angles P-C4'-P energy: -12.049 tors. eta vs tors. theta energy: -37.157 Dist. restrs. and SS energy: 5.580 (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: 4 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -462.059012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.059012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.277961 (E_RNA) where: Base-Base interactions energy: -334.767 where: short stacking energy: -115.146 Base-Backbone interact. energy: 0.481 local terms energy: -131.991759 where: bonds (distance) C4'-P energy: -25.825 bonds (distance) P-C4' energy: -30.661 flat angles C4'-P-C4' energy: -25.275 flat angles P-C4'-P energy: -16.150 tors. eta vs tors. theta energy: -34.080 Dist. restrs. and SS energy: 4.219 (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: 6 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -402.853257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.853257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.879781 (E_RNA) where: Base-Base interactions energy: -296.400 where: short stacking energy: -105.489 Base-Backbone interact. energy: 1.233 local terms energy: -114.712243 where: bonds (distance) C4'-P energy: -16.879 bonds (distance) P-C4' energy: -23.396 flat angles C4'-P-C4' energy: -24.079 flat angles P-C4'-P energy: -16.346 tors. eta vs tors. theta energy: -34.013 Dist. restrs. and SS energy: 7.027 (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: 27 Temperature: 1.350000 Total energy: -362.949557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.949557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.218133 (E_RNA) where: Base-Base interactions energy: -256.997 where: short stacking energy: -91.967 Base-Backbone interact. energy: -0.279 local terms energy: -116.942401 where: bonds (distance) C4'-P energy: -25.577 bonds (distance) P-C4' energy: -13.235 flat angles C4'-P-C4' energy: -27.986 flat angles P-C4'-P energy: -16.977 tors. eta vs tors. theta energy: -33.167 Dist. restrs. and SS energy: 11.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -590.307223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.307223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.371700 (E_RNA) where: Base-Base interactions energy: -421.802 where: short stacking energy: -158.410 Base-Backbone interact. energy: -0.003 local terms energy: -168.566161 where: bonds (distance) C4'-P energy: -30.628 bonds (distance) P-C4' energy: -32.961 flat angles C4'-P-C4' energy: -30.019 flat angles P-C4'-P energy: -23.586 tors. eta vs tors. theta energy: -51.371 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: 9 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -554.724809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.724809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.905281 (E_RNA) where: Base-Base interactions energy: -408.688 where: short stacking energy: -150.098 Base-Backbone interact. energy: -0.268 local terms energy: -145.949648 where: bonds (distance) C4'-P energy: -29.871 bonds (distance) P-C4' energy: -19.550 flat angles C4'-P-C4' energy: -29.465 flat angles P-C4'-P energy: -23.359 tors. eta vs tors. theta energy: -43.704 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: 2 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -563.983254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.983254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.631174 (E_RNA) where: Base-Base interactions energy: -409.053 where: short stacking energy: -151.240 Base-Backbone interact. energy: -0.227 local terms energy: -155.351402 where: bonds (distance) C4'-P energy: -29.065 bonds (distance) P-C4' energy: -29.250 flat angles C4'-P-C4' energy: -33.084 flat angles P-C4'-P energy: -17.535 tors. eta vs tors. theta energy: -46.417 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: 4, replica: 7 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -551.651972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.651972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.700232 (E_RNA) where: Base-Base interactions energy: -405.615 where: short stacking energy: -145.508 Base-Backbone interact. energy: -0.292 local terms energy: -145.793189 where: bonds (distance) C4'-P energy: -26.226 bonds (distance) P-C4' energy: -27.809 flat angles C4'-P-C4' energy: -28.688 flat angles P-C4'-P energy: -18.899 tors. eta vs tors. theta energy: -44.171 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -560.625161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.625161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.239967 (E_RNA) where: Base-Base interactions energy: -416.594 where: short stacking energy: -156.554 Base-Backbone interact. energy: -0.014 local terms energy: -144.631890 where: bonds (distance) C4'-P energy: -19.843 bonds (distance) P-C4' energy: -27.780 flat angles C4'-P-C4' energy: -30.513 flat angles P-C4'-P energy: -17.941 tors. eta vs tors. theta energy: -48.556 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -514.448808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.448808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.750047 (E_RNA) where: Base-Base interactions energy: -376.102 where: short stacking energy: -142.844 Base-Backbone interact. energy: -0.051 local terms energy: -140.597084 where: bonds (distance) C4'-P energy: -23.506 bonds (distance) P-C4' energy: -25.262 flat angles C4'-P-C4' energy: -33.514 flat angles P-C4'-P energy: -19.681 tors. eta vs tors. theta energy: -38.635 Dist. restrs. and SS energy: 2.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -469.894983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.894983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.263012 (E_RNA) where: Base-Base interactions energy: -345.644 where: short stacking energy: -124.580 Base-Backbone interact. energy: 2.458 local terms energy: -128.077035 where: bonds (distance) C4'-P energy: -21.233 bonds (distance) P-C4' energy: -24.064 flat angles C4'-P-C4' energy: -29.249 flat angles P-C4'-P energy: -20.654 tors. eta vs tors. theta energy: -32.878 Dist. restrs. and SS energy: 1.368 (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: 8 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -444.538991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.538991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.168371 (E_RNA) where: Base-Base interactions energy: -324.663 where: short stacking energy: -122.099 Base-Backbone interact. energy: -1.223 local terms energy: -122.282236 where: bonds (distance) C4'-P energy: -21.391 bonds (distance) P-C4' energy: -20.823 flat angles C4'-P-C4' energy: -22.066 flat angles P-C4'-P energy: -21.483 tors. eta vs tors. theta energy: -36.519 Dist. restrs. and SS energy: 3.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -389.411903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.411903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.020487 (E_RNA) where: Base-Base interactions energy: -284.266 where: short stacking energy: -103.845 Base-Backbone interact. energy: 0.433 local terms energy: -112.187201 where: bonds (distance) C4'-P energy: -27.195 bonds (distance) P-C4' energy: -26.895 flat angles C4'-P-C4' energy: -18.691 flat angles P-C4'-P energy: -14.921 tors. eta vs tors. theta energy: -24.486 Dist. restrs. and SS energy: 6.609 (S_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: 28 Temperature: 1.350000 Total energy: -384.083809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.083809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.624265 (E_RNA) where: Base-Base interactions energy: -277.577 where: short stacking energy: -105.857 Base-Backbone interact. energy: 0.319 local terms energy: -113.365549 where: bonds (distance) C4'-P energy: -24.661 bonds (distance) P-C4' energy: -26.099 flat angles C4'-P-C4' energy: -16.176 flat angles P-C4'-P energy: -15.061 tors. eta vs tors. theta energy: -31.368 Dist. restrs. and SS energy: 6.540 (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: 10 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -593.810557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.810557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.996088 (E_RNA) where: Base-Base interactions energy: -428.589 where: short stacking energy: -164.046 Base-Backbone interact. energy: 0.663 local terms energy: -166.070175 where: bonds (distance) C4'-P energy: -27.211 bonds (distance) P-C4' energy: -32.136 flat angles C4'-P-C4' energy: -34.971 flat angles P-C4'-P energy: -22.229 tors. eta vs tors. theta energy: -49.523 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: 2 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -578.377166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.377166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.443883 (E_RNA) where: Base-Base interactions energy: -419.120 where: short stacking energy: -157.741 Base-Backbone interact. energy: -0.545 local terms energy: -158.778430 where: bonds (distance) C4'-P energy: -27.241 bonds (distance) P-C4' energy: -28.235 flat angles C4'-P-C4' energy: -30.777 flat angles P-C4'-P energy: -25.567 tors. eta vs tors. theta energy: -46.960 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: 9 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -563.948426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.948426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.181967 (E_RNA) where: Base-Base interactions energy: -406.408 where: short stacking energy: -156.928 Base-Backbone interact. energy: -0.359 local terms energy: -157.415552 where: bonds (distance) C4'-P energy: -26.305 bonds (distance) P-C4' energy: -28.621 flat angles C4'-P-C4' energy: -32.811 flat angles P-C4'-P energy: -25.543 tors. eta vs tors. theta energy: -44.136 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: 3 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -568.455499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.455499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.158612 (E_RNA) where: Base-Base interactions energy: -416.366 where: short stacking energy: -163.081 Base-Backbone interact. energy: -0.006 local terms energy: -152.786679 where: bonds (distance) C4'-P energy: -27.262 bonds (distance) P-C4' energy: -30.202 flat angles C4'-P-C4' energy: -23.861 flat angles P-C4'-P energy: -22.998 tors. eta vs tors. theta energy: -48.464 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: 5, replica: 7 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -545.777248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.777248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.974118 (E_RNA) where: Base-Base interactions energy: -402.971 where: short stacking energy: -147.186 Base-Backbone interact. energy: 0.201 local terms energy: -143.203633 where: bonds (distance) C4'-P energy: -25.672 bonds (distance) P-C4' energy: -24.805 flat angles C4'-P-C4' energy: -27.887 flat angles P-C4'-P energy: -21.378 tors. eta vs tors. theta energy: -43.461 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: 1 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -500.435801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.435801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.219477 (E_RNA) where: Base-Base interactions energy: -354.786 where: short stacking energy: -127.829 Base-Backbone interact. energy: 0.035 local terms energy: -146.468450 where: bonds (distance) C4'-P energy: -28.702 bonds (distance) P-C4' energy: -23.222 flat angles C4'-P-C4' energy: -32.159 flat angles P-C4'-P energy: -23.920 tors. eta vs tors. theta energy: -38.465 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: 7, replica: 4 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -462.278180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.278180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.335955 (E_RNA) where: Base-Base interactions energy: -338.263 where: short stacking energy: -124.702 Base-Backbone interact. energy: 0.200 local terms energy: -127.273053 where: bonds (distance) C4'-P energy: -21.408 bonds (distance) P-C4' energy: -27.957 flat angles C4'-P-C4' energy: -28.240 flat angles P-C4'-P energy: -13.154 tors. eta vs tors. theta energy: -36.513 Dist. restrs. and SS energy: 3.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -447.761767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.761767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.742332 (E_RNA) where: Base-Base interactions energy: -320.441 where: short stacking energy: -117.929 Base-Backbone interact. energy: -1.547 local terms energy: -130.753887 where: bonds (distance) C4'-P energy: -20.287 bonds (distance) P-C4' energy: -28.786 flat angles C4'-P-C4' energy: -26.439 flat angles P-C4'-P energy: -19.283 tors. eta vs tors. theta energy: -35.958 Dist. restrs. and SS energy: 4.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -390.650929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.650929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.531239 (E_RNA) where: Base-Base interactions energy: -302.350 where: short stacking energy: -111.763 Base-Backbone interact. energy: 2.963 local terms energy: -102.144158 where: bonds (distance) C4'-P energy: -23.984 bonds (distance) P-C4' energy: -14.004 flat angles C4'-P-C4' energy: -27.175 flat angles P-C4'-P energy: -6.457 tors. eta vs tors. theta energy: -30.524 Dist. restrs. and SS energy: 10.880 (S_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: 29 Temperature: 1.350000 Total energy: -403.545936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.545936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.462536 (E_RNA) where: Base-Base interactions energy: -295.448 where: short stacking energy: -114.371 Base-Backbone interact. energy: 10.385 local terms energy: -125.400342 where: bonds (distance) C4'-P energy: -23.841 bonds (distance) P-C4' energy: -26.044 flat angles C4'-P-C4' energy: -26.337 flat angles P-C4'-P energy: -17.946 tors. eta vs tors. theta energy: -31.232 Dist. restrs. and SS energy: 6.917 (S_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: 30 Temperature: 0.900000 Total energy: -587.832386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.832386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.177494 (E_RNA) where: Base-Base interactions energy: -420.925 where: short stacking energy: -160.938 Base-Backbone interact. energy: -0.022 local terms energy: -167.230532 where: bonds (distance) C4'-P energy: -27.799 bonds (distance) P-C4' energy: -29.790 flat angles C4'-P-C4' energy: -33.504 flat angles P-C4'-P energy: -24.122 tors. eta vs tors. theta energy: -52.015 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: 2 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -575.359879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.359879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.526682 (E_RNA) where: Base-Base interactions energy: -413.966 where: short stacking energy: -155.774 Base-Backbone interact. energy: -0.850 local terms energy: -160.710745 where: bonds (distance) C4'-P energy: -27.965 bonds (distance) P-C4' energy: -32.747 flat angles C4'-P-C4' energy: -28.926 flat angles P-C4'-P energy: -24.839 tors. eta vs tors. theta energy: -46.234 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: 3, replica: 9 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -563.218995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.218995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.560685 (E_RNA) where: Base-Base interactions energy: -402.376 where: short stacking energy: -150.200 Base-Backbone interact. energy: -0.384 local terms energy: -160.800517 where: bonds (distance) C4'-P energy: -30.485 bonds (distance) P-C4' energy: -31.266 flat angles C4'-P-C4' energy: -31.417 flat angles P-C4'-P energy: -23.023 tors. eta vs tors. theta energy: -44.609 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -561.634884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.634884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.943629 (E_RNA) where: Base-Base interactions energy: -404.977 where: short stacking energy: -153.957 Base-Backbone interact. energy: -0.006 local terms energy: -156.960636 where: bonds (distance) C4'-P energy: -19.362 bonds (distance) P-C4' energy: -29.685 flat angles C4'-P-C4' energy: -33.092 flat angles P-C4'-P energy: -24.614 tors. eta vs tors. theta energy: -50.207 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -552.975390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.975390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.294508 (E_RNA) where: Base-Base interactions energy: -406.951 where: short stacking energy: -155.170 Base-Backbone interact. energy: 0.534 local terms energy: -146.876511 where: bonds (distance) C4'-P energy: -23.084 bonds (distance) P-C4' energy: -30.443 flat angles C4'-P-C4' energy: -29.886 flat angles P-C4'-P energy: -19.074 tors. eta vs tors. theta energy: -44.389 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: 30 Temperature: 1.150000 Total energy: -496.361762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.361762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.829344 (E_RNA) where: Base-Base interactions energy: -375.392 where: short stacking energy: -140.059 Base-Backbone interact. energy: 0.145 local terms energy: -121.582658 where: bonds (distance) C4'-P energy: -20.923 bonds (distance) P-C4' energy: -22.706 flat angles C4'-P-C4' energy: -20.589 flat angles P-C4'-P energy: -20.773 tors. eta vs tors. theta energy: -36.592 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -461.223198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.223198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.070152 (E_RNA) where: Base-Base interactions energy: -326.454 where: short stacking energy: -124.428 Base-Backbone interact. energy: -2.395 local terms energy: -138.220676 where: bonds (distance) C4'-P energy: -23.448 bonds (distance) P-C4' energy: -23.414 flat angles C4'-P-C4' energy: -30.684 flat angles P-C4'-P energy: -21.470 tors. eta vs tors. theta energy: -39.205 Dist. restrs. and SS energy: 5.847 (S_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: 30 Temperature: 1.250000 Total energy: -451.235005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.235005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.436325 (E_RNA) where: Base-Base interactions energy: -329.672 where: short stacking energy: -115.443 Base-Backbone interact. energy: -0.809 local terms energy: -126.956133 where: bonds (distance) C4'-P energy: -27.300 bonds (distance) P-C4' energy: -21.771 flat angles C4'-P-C4' energy: -28.288 flat angles P-C4'-P energy: -11.678 tors. eta vs tors. theta energy: -37.918 Dist. restrs. and SS energy: 6.201 (S_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: 30 Temperature: 1.300000 Total energy: -403.101198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.101198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.773082 (E_RNA) where: Base-Base interactions energy: -291.308 where: short stacking energy: -105.303 Base-Backbone interact. energy: 2.524 local terms energy: -117.989888 where: bonds (distance) C4'-P energy: -20.411 bonds (distance) P-C4' energy: -28.387 flat angles C4'-P-C4' energy: -27.756 flat angles P-C4'-P energy: -11.428 tors. eta vs tors. theta energy: -30.008 Dist. restrs. and SS energy: 3.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -358.876452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.876452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.292191 (E_RNA) where: Base-Base interactions energy: -273.814 where: short stacking energy: -99.455 Base-Backbone interact. energy: -1.272 local terms energy: -101.205369 where: bonds (distance) C4'-P energy: -11.979 bonds (distance) P-C4' energy: -25.755 flat angles C4'-P-C4' energy: -24.883 flat angles P-C4'-P energy: -13.535 tors. eta vs tors. theta energy: -25.053 Dist. restrs. and SS energy: 17.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -595.222501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.222501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.318238 (E_RNA) where: Base-Base interactions energy: -427.561 where: short stacking energy: -161.866 Base-Backbone interact. energy: -0.005 local terms energy: -167.752786 where: bonds (distance) C4'-P energy: -28.815 bonds (distance) P-C4' energy: -29.538 flat angles C4'-P-C4' energy: -31.862 flat angles P-C4'-P energy: -27.363 tors. eta vs tors. theta energy: -50.175 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: 9 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -563.808744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.808744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.587853 (E_RNA) where: Base-Base interactions energy: -412.435 where: short stacking energy: -152.035 Base-Backbone interact. energy: -0.008 local terms energy: -152.144406 where: bonds (distance) C4'-P energy: -21.649 bonds (distance) P-C4' energy: -29.216 flat angles C4'-P-C4' energy: -32.115 flat angles P-C4'-P energy: -21.744 tors. eta vs tors. theta energy: -47.420 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -564.980733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.980733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.140139 (E_RNA) where: Base-Base interactions energy: -409.330 where: short stacking energy: -157.015 Base-Backbone interact. energy: 0.227 local terms energy: -156.036619 where: bonds (distance) C4'-P energy: -27.772 bonds (distance) P-C4' energy: -29.474 flat angles C4'-P-C4' energy: -33.785 flat angles P-C4'-P energy: -18.071 tors. eta vs tors. theta energy: -46.935 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: 31 Temperature: 1.050000 Total energy: -571.074493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.074493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.568467 (E_RNA) where: Base-Base interactions energy: -424.723 where: short stacking energy: -159.212 Base-Backbone interact. energy: -0.002 local terms energy: -146.843432 where: bonds (distance) C4'-P energy: -23.655 bonds (distance) P-C4' energy: -24.944 flat angles C4'-P-C4' energy: -27.667 flat angles P-C4'-P energy: -20.881 tors. eta vs tors. theta energy: -49.696 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: 5, replica: 7 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -558.913484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.913484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.241889 (E_RNA) where: Base-Base interactions energy: -408.566 where: short stacking energy: -153.967 Base-Backbone interact. energy: -0.003 local terms energy: -150.672942 where: bonds (distance) C4'-P energy: -21.508 bonds (distance) P-C4' energy: -27.091 flat angles C4'-P-C4' energy: -31.955 flat angles P-C4'-P energy: -22.417 tors. eta vs tors. theta energy: -47.702 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: 1 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -505.173549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.173549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.766177 (E_RNA) where: Base-Base interactions energy: -375.684 where: short stacking energy: -139.597 Base-Backbone interact. energy: -0.417 local terms energy: -130.665204 where: bonds (distance) C4'-P energy: -19.382 bonds (distance) P-C4' energy: -24.736 flat angles C4'-P-C4' energy: -27.989 flat angles P-C4'-P energy: -21.738 tors. eta vs tors. theta energy: -36.819 Dist. restrs. and SS energy: 1.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -454.989356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.989356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.003177 (E_RNA) where: Base-Base interactions energy: -326.837 where: short stacking energy: -122.533 Base-Backbone interact. energy: -0.316 local terms energy: -134.850852 where: bonds (distance) C4'-P energy: -24.335 bonds (distance) P-C4' energy: -24.614 flat angles C4'-P-C4' energy: -29.584 flat angles P-C4'-P energy: -20.429 tors. eta vs tors. theta energy: -35.889 Dist. restrs. and SS energy: 7.014 (S_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: 31 Temperature: 1.250000 Total energy: -454.505685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.505685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.810376 (E_RNA) where: Base-Base interactions energy: -352.038 where: short stacking energy: -127.640 Base-Backbone interact. energy: 4.689 local terms energy: -111.461984 where: bonds (distance) C4'-P energy: -25.650 bonds (distance) P-C4' energy: -16.283 flat angles C4'-P-C4' energy: -20.664 flat angles P-C4'-P energy: -14.919 tors. eta vs tors. theta energy: -33.947 Dist. restrs. and SS energy: 4.305 (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: 6 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -379.157293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.157293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.658221 (E_RNA) where: Base-Base interactions energy: -272.778 where: short stacking energy: -112.733 Base-Backbone interact. energy: 8.870 local terms energy: -126.750158 where: bonds (distance) C4'-P energy: -23.248 bonds (distance) P-C4' energy: -31.158 flat angles C4'-P-C4' energy: -26.064 flat angles P-C4'-P energy: -11.873 tors. eta vs tors. theta energy: -34.407 Dist. restrs. and SS energy: 11.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -384.641824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.641824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.831286 (E_RNA) where: Base-Base interactions energy: -288.463 where: short stacking energy: -116.554 Base-Backbone interact. energy: -1.762 local terms energy: -110.606172 where: bonds (distance) C4'-P energy: -25.611 bonds (distance) P-C4' energy: -26.214 flat angles C4'-P-C4' energy: -18.952 flat angles P-C4'-P energy: -13.312 tors. eta vs tors. theta energy: -26.517 Dist. restrs. and SS energy: 16.189 (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: 9 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -577.542050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.542050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.811522 (E_RNA) where: Base-Base interactions energy: -414.255 where: short stacking energy: -156.662 Base-Backbone interact. energy: -0.001 local terms energy: -163.555029 where: bonds (distance) C4'-P energy: -30.521 bonds (distance) P-C4' energy: -29.257 flat angles C4'-P-C4' energy: -33.257 flat angles P-C4'-P energy: -22.037 tors. eta vs tors. theta energy: -48.483 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: 10 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -584.050654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.050654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.200718 (E_RNA) where: Base-Base interactions energy: -414.137 where: short stacking energy: -155.777 Base-Backbone interact. energy: -0.004 local terms energy: -170.059463 where: bonds (distance) C4'-P energy: -24.424 bonds (distance) P-C4' energy: -33.268 flat angles C4'-P-C4' energy: -34.431 flat angles P-C4'-P energy: -25.468 tors. eta vs tors. theta energy: -52.468 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -565.365692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.365692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.801591 (E_RNA) where: Base-Base interactions energy: -408.300 where: short stacking energy: -151.890 Base-Backbone interact. energy: -0.458 local terms energy: -157.043209 where: bonds (distance) C4'-P energy: -26.688 bonds (distance) P-C4' energy: -28.355 flat angles C4'-P-C4' energy: -30.292 flat angles P-C4'-P energy: -25.798 tors. eta vs tors. theta energy: -45.911 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -580.021648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.021648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.390493 (E_RNA) where: Base-Base interactions energy: -416.384 where: short stacking energy: -159.657 Base-Backbone interact. energy: -0.003 local terms energy: -164.003739 where: bonds (distance) C4'-P energy: -30.200 bonds (distance) P-C4' energy: -33.958 flat angles C4'-P-C4' energy: -28.073 flat angles P-C4'-P energy: -26.810 tors. eta vs tors. theta energy: -44.962 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: 7 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -564.000002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.000002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.305261 (E_RNA) where: Base-Base interactions energy: -412.092 where: short stacking energy: -159.011 Base-Backbone interact. energy: -0.003 local terms energy: -152.210457 where: bonds (distance) C4'-P energy: -23.757 bonds (distance) P-C4' energy: -27.994 flat angles C4'-P-C4' energy: -31.087 flat angles P-C4'-P energy: -20.728 tors. eta vs tors. theta energy: -48.644 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: 6, replica: 1 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -520.964317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.964317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.473203 (E_RNA) where: Base-Base interactions energy: -391.381 where: short stacking energy: -152.605 Base-Backbone interact. energy: -0.598 local terms energy: -131.396259 where: bonds (distance) C4'-P energy: -20.812 bonds (distance) P-C4' energy: -27.311 flat angles C4'-P-C4' energy: -26.392 flat angles P-C4'-P energy: -18.155 tors. eta vs tors. theta energy: -38.726 Dist. restrs. and SS energy: 1.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.902 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -478.907816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.907816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.220495 (E_RNA) where: Base-Base interactions energy: -342.951 where: short stacking energy: -118.191 Base-Backbone interact. energy: 0.110 local terms energy: -138.380000 where: bonds (distance) C4'-P energy: -26.330 bonds (distance) P-C4' energy: -26.655 flat angles C4'-P-C4' energy: -27.844 flat angles P-C4'-P energy: -22.386 tors. eta vs tors. theta energy: -35.165 Dist. restrs. and SS energy: 2.313 (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: 8 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -454.014453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.014453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.332793 (E_RNA) where: Base-Base interactions energy: -334.504 where: short stacking energy: -124.729 Base-Backbone interact. energy: -2.012 local terms energy: -125.816430 where: bonds (distance) C4'-P energy: -18.844 bonds (distance) P-C4' energy: -25.540 flat angles C4'-P-C4' energy: -25.731 flat angles P-C4'-P energy: -19.142 tors. eta vs tors. theta energy: -36.559 Dist. restrs. and SS energy: 8.318 (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: 5 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -379.352397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.352397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.869134 (E_RNA) where: Base-Base interactions energy: -282.353 where: short stacking energy: -96.520 Base-Backbone interact. energy: -0.195 local terms energy: -108.320972 where: bonds (distance) C4'-P energy: -22.490 bonds (distance) P-C4' energy: -15.785 flat angles C4'-P-C4' energy: -23.938 flat angles P-C4'-P energy: -19.372 tors. eta vs tors. theta energy: -26.735 Dist. restrs. and SS energy: 11.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -351.808271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.808271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.077436 (E_RNA) where: Base-Base interactions energy: -261.429 where: short stacking energy: -95.796 Base-Backbone interact. energy: 1.357 local terms energy: -102.005639 where: bonds (distance) C4'-P energy: -25.246 bonds (distance) P-C4' energy: -18.958 flat angles C4'-P-C4' energy: -15.018 flat angles P-C4'-P energy: -13.215 tors. eta vs tors. theta energy: -29.569 Dist. restrs. and SS energy: 10.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -586.985425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.985425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.216453 (E_RNA) where: Base-Base interactions energy: -422.718 where: short stacking energy: -165.625 Base-Backbone interact. energy: -0.001 local terms energy: -164.497736 where: bonds (distance) C4'-P energy: -29.092 bonds (distance) P-C4' energy: -31.997 flat angles C4'-P-C4' energy: -30.511 flat angles P-C4'-P energy: -22.357 tors. eta vs tors. theta energy: -50.541 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -573.203408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.203408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.557619 (E_RNA) where: Base-Base interactions energy: -414.359 where: short stacking energy: -157.816 Base-Backbone interact. energy: -0.369 local terms energy: -158.829807 where: bonds (distance) C4'-P energy: -25.916 bonds (distance) P-C4' energy: -29.381 flat angles C4'-P-C4' energy: -32.742 flat angles P-C4'-P energy: -25.899 tors. eta vs tors. theta energy: -44.891 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: 33 Temperature: 1.000000 Total energy: -575.548408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.548408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.801250 (E_RNA) where: Base-Base interactions energy: -419.961 where: short stacking energy: -159.323 Base-Backbone interact. energy: -0.013 local terms energy: -155.827782 where: bonds (distance) C4'-P energy: -27.605 bonds (distance) P-C4' energy: -26.590 flat angles C4'-P-C4' energy: -30.713 flat angles P-C4'-P energy: -20.630 tors. eta vs tors. theta energy: -50.290 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: 7 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -579.005047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.005047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.353178 (E_RNA) where: Base-Base interactions energy: -414.282 where: short stacking energy: -160.837 Base-Backbone interact. energy: -0.002 local terms energy: -165.069661 where: bonds (distance) C4'-P energy: -25.364 bonds (distance) P-C4' energy: -29.848 flat angles C4'-P-C4' energy: -32.655 flat angles P-C4'-P energy: -24.892 tors. eta vs tors. theta energy: -52.310 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -569.365317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.365317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.465660 (E_RNA) where: Base-Base interactions energy: -416.215 where: short stacking energy: -159.316 Base-Backbone interact. energy: -0.158 local terms energy: -153.093530 where: bonds (distance) C4'-P energy: -29.986 bonds (distance) P-C4' energy: -23.779 flat angles C4'-P-C4' energy: -30.717 flat angles P-C4'-P energy: -21.400 tors. eta vs tors. theta energy: -47.211 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: 6, replica: 4 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -464.945153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.945153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.364229 (E_RNA) where: Base-Base interactions energy: -341.445 where: short stacking energy: -127.460 Base-Backbone interact. energy: -1.152 local terms energy: -131.767503 where: bonds (distance) C4'-P energy: -18.710 bonds (distance) P-C4' energy: -28.341 flat angles C4'-P-C4' energy: -28.250 flat angles P-C4'-P energy: -22.614 tors. eta vs tors. theta energy: -33.853 Dist. restrs. and SS energy: 9.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -502.670249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.670249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.495529 (E_RNA) where: Base-Base interactions energy: -380.143 where: short stacking energy: -138.855 Base-Backbone interact. energy: 1.587 local terms energy: -124.939958 where: bonds (distance) C4'-P energy: -19.972 bonds (distance) P-C4' energy: -21.802 flat angles C4'-P-C4' energy: -26.827 flat angles P-C4'-P energy: -18.219 tors. eta vs tors. theta energy: -38.118 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -457.346418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.346418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.225094 (E_RNA) where: Base-Base interactions energy: -347.071 where: short stacking energy: -130.367 Base-Backbone interact. energy: 1.135 local terms energy: -117.289171 where: bonds (distance) C4'-P energy: -18.000 bonds (distance) P-C4' energy: -20.967 flat angles C4'-P-C4' energy: -25.827 flat angles P-C4'-P energy: -18.113 tors. eta vs tors. theta energy: -34.382 Dist. restrs. and SS energy: 5.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -406.859297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.859297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.273562 (E_RNA) where: Base-Base interactions energy: -302.737 where: short stacking energy: -115.258 Base-Backbone interact. energy: -0.885 local terms energy: -112.651730 where: bonds (distance) C4'-P energy: -18.758 bonds (distance) P-C4' energy: -17.666 flat angles C4'-P-C4' energy: -26.163 flat angles P-C4'-P energy: -16.523 tors. eta vs tors. theta energy: -33.541 Dist. restrs. and SS energy: 9.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -365.097271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.097271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.655206 (E_RNA) where: Base-Base interactions energy: -254.200 where: short stacking energy: -86.278 Base-Backbone interact. energy: 2.163 local terms energy: -122.617712 where: bonds (distance) C4'-P energy: -28.735 bonds (distance) P-C4' energy: -32.623 flat angles C4'-P-C4' energy: -20.588 flat angles P-C4'-P energy: -16.653 tors. eta vs tors. theta energy: -24.018 Dist. restrs. and SS energy: 9.558 (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: 9 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -586.023937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.023937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.166936 (E_RNA) where: Base-Base interactions energy: -425.442 where: short stacking energy: -162.826 Base-Backbone interact. energy: -0.000 local terms energy: -160.725109 where: bonds (distance) C4'-P energy: -22.288 bonds (distance) P-C4' energy: -30.876 flat angles C4'-P-C4' energy: -32.731 flat angles P-C4'-P energy: -23.930 tors. eta vs tors. theta energy: -50.900 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: 2 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -572.716394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.716394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.235443 (E_RNA) where: Base-Base interactions energy: -413.153 where: short stacking energy: -156.999 Base-Backbone interact. energy: -0.251 local terms energy: -159.831501 where: bonds (distance) C4'-P energy: -24.052 bonds (distance) P-C4' energy: -36.009 flat angles C4'-P-C4' energy: -29.011 flat angles P-C4'-P energy: -25.025 tors. eta vs tors. theta energy: -45.735 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -579.648865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.648865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.870025 (E_RNA) where: Base-Base interactions energy: -420.888 where: short stacking energy: -158.012 Base-Backbone interact. energy: -0.001 local terms energy: -158.980273 where: bonds (distance) C4'-P energy: -30.407 bonds (distance) P-C4' energy: -29.556 flat angles C4'-P-C4' energy: -25.647 flat angles P-C4'-P energy: -24.413 tors. eta vs tors. theta energy: -48.957 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: 10 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -583.539739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.539739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.678585 (E_RNA) where: Base-Base interactions energy: -425.845 where: short stacking energy: -159.275 Base-Backbone interact. energy: -0.006 local terms energy: -157.827478 where: bonds (distance) C4'-P energy: -24.633 bonds (distance) P-C4' energy: -28.707 flat angles C4'-P-C4' energy: -28.271 flat angles P-C4'-P energy: -25.577 tors. eta vs tors. theta energy: -50.640 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: 3 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -559.357299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.357299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.519497 (E_RNA) where: Base-Base interactions energy: -406.570 where: short stacking energy: -154.016 Base-Backbone interact. energy: 0.928 local terms energy: -153.877119 where: bonds (distance) C4'-P energy: -26.835 bonds (distance) P-C4' energy: -26.663 flat angles C4'-P-C4' energy: -34.145 flat angles P-C4'-P energy: -17.938 tors. eta vs tors. theta energy: -48.296 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: 6, replica: 4 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -483.073392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.073392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.160554 (E_RNA) where: Base-Base interactions energy: -351.111 where: short stacking energy: -126.809 Base-Backbone interact. energy: 3.380 local terms energy: -136.429755 where: bonds (distance) C4'-P energy: -17.650 bonds (distance) P-C4' energy: -24.138 flat angles C4'-P-C4' energy: -33.610 flat angles P-C4'-P energy: -22.807 tors. eta vs tors. theta energy: -38.225 Dist. restrs. and SS energy: 1.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -505.297021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.297021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.224901 (E_RNA) where: Base-Base interactions energy: -361.667 where: short stacking energy: -134.371 Base-Backbone interact. energy: 0.372 local terms energy: -144.930265 where: bonds (distance) C4'-P energy: -24.787 bonds (distance) P-C4' energy: -25.915 flat angles C4'-P-C4' energy: -28.722 flat angles P-C4'-P energy: -25.596 tors. eta vs tors. theta energy: -39.911 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -454.965999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.965999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.388926 (E_RNA) where: Base-Base interactions energy: -325.590 where: short stacking energy: -112.479 Base-Backbone interact. energy: -1.404 local terms energy: -135.394887 where: bonds (distance) C4'-P energy: -22.236 bonds (distance) P-C4' energy: -26.401 flat angles C4'-P-C4' energy: -28.132 flat angles P-C4'-P energy: -18.675 tors. eta vs tors. theta energy: -39.951 Dist. restrs. and SS energy: 7.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -422.744616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.744616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.714838 (E_RNA) where: Base-Base interactions energy: -319.487 where: short stacking energy: -117.991 Base-Backbone interact. energy: -1.216 local terms energy: -110.011551 where: bonds (distance) C4'-P energy: -19.346 bonds (distance) P-C4' energy: -19.816 flat angles C4'-P-C4' energy: -22.704 flat angles P-C4'-P energy: -16.070 tors. eta vs tors. theta energy: -32.076 Dist. restrs. and SS energy: 7.970 (S_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: 34 Temperature: 1.350000 Total energy: -351.998793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.998793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.188510 (E_RNA) where: Base-Base interactions energy: -245.693 where: short stacking energy: -93.713 Base-Backbone interact. energy: -1.780 local terms energy: -121.715625 where: bonds (distance) C4'-P energy: -25.995 bonds (distance) P-C4' energy: -25.021 flat angles C4'-P-C4' energy: -23.126 flat angles P-C4'-P energy: -18.237 tors. eta vs tors. theta energy: -29.338 Dist. restrs. and SS energy: 17.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -592.899300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.899300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.014518 (E_RNA) where: Base-Base interactions energy: -428.832 where: short stacking energy: -165.807 Base-Backbone interact. energy: -0.000 local terms energy: -164.182555 where: bonds (distance) C4'-P energy: -26.144 bonds (distance) P-C4' energy: -30.058 flat angles C4'-P-C4' energy: -33.094 flat angles P-C4'-P energy: -25.070 tors. eta vs tors. theta energy: -49.816 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: 7 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -578.855413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.855413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.901615 (E_RNA) where: Base-Base interactions energy: -410.004 where: short stacking energy: -148.310 Base-Backbone interact. energy: -0.002 local terms energy: -168.895384 where: bonds (distance) C4'-P energy: -26.425 bonds (distance) P-C4' energy: -30.124 flat angles C4'-P-C4' energy: -34.074 flat angles P-C4'-P energy: -28.347 tors. eta vs tors. theta energy: -49.926 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -554.299458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.299458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.753598 (E_RNA) where: Base-Base interactions energy: -401.998 where: short stacking energy: -149.471 Base-Backbone interact. energy: -0.840 local terms energy: -151.914899 where: bonds (distance) C4'-P energy: -26.834 bonds (distance) P-C4' energy: -26.901 flat angles C4'-P-C4' energy: -29.710 flat angles P-C4'-P energy: -23.252 tors. eta vs tors. theta energy: -45.218 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: 10 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -576.463548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.463548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.840446 (E_RNA) where: Base-Base interactions energy: -416.261 where: short stacking energy: -162.369 Base-Backbone interact. energy: -0.589 local terms energy: -159.991288 where: bonds (distance) C4'-P energy: -30.172 bonds (distance) P-C4' energy: -30.222 flat angles C4'-P-C4' energy: -30.317 flat angles P-C4'-P energy: -22.285 tors. eta vs tors. theta energy: -46.995 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -573.431472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.431472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.793781 (E_RNA) where: Base-Base interactions energy: -415.251 where: short stacking energy: -164.266 Base-Backbone interact. energy: -0.001 local terms energy: -158.542087 where: bonds (distance) C4'-P energy: -22.875 bonds (distance) P-C4' energy: -27.850 flat angles C4'-P-C4' energy: -31.390 flat angles P-C4'-P energy: -25.538 tors. eta vs tors. theta energy: -50.889 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: 1 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -516.198646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.198646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.847087 (E_RNA) where: Base-Base interactions energy: -385.894 where: short stacking energy: -144.465 Base-Backbone interact. energy: -0.173 local terms energy: -130.779792 where: bonds (distance) C4'-P energy: -18.584 bonds (distance) P-C4' energy: -17.623 flat angles C4'-P-C4' energy: -32.411 flat angles P-C4'-P energy: -25.261 tors. eta vs tors. theta energy: -36.901 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -481.238516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.238516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.795938 (E_RNA) where: Base-Base interactions energy: -351.560 where: short stacking energy: -120.257 Base-Backbone interact. energy: -0.073 local terms energy: -131.162929 where: bonds (distance) C4'-P energy: -21.252 bonds (distance) P-C4' energy: -23.466 flat angles C4'-P-C4' energy: -28.964 flat angles P-C4'-P energy: -19.284 tors. eta vs tors. theta energy: -38.197 Dist. restrs. and SS energy: 1.557 (S_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: 35 Temperature: 1.250000 Total energy: -444.796023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.796023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.483854 (E_RNA) where: Base-Base interactions energy: -325.056 where: short stacking energy: -124.114 Base-Backbone interact. energy: 1.802 local terms energy: -129.229727 where: bonds (distance) C4'-P energy: -28.645 bonds (distance) P-C4' energy: -25.242 flat angles C4'-P-C4' energy: -22.268 flat angles P-C4'-P energy: -17.362 tors. eta vs tors. theta energy: -35.713 Dist. restrs. and SS energy: 7.688 (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: 8 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -439.387207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.387207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.469809 (E_RNA) where: Base-Base interactions energy: -321.869 where: short stacking energy: -119.875 Base-Backbone interact. energy: 0.136 local terms energy: -125.736220 where: bonds (distance) C4'-P energy: -28.015 bonds (distance) P-C4' energy: -21.846 flat angles C4'-P-C4' energy: -22.849 flat angles P-C4'-P energy: -17.139 tors. eta vs tors. theta energy: -35.888 Dist. restrs. and SS energy: 8.083 (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: 6 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -354.247012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.247012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.238062 (E_RNA) where: Base-Base interactions energy: -255.816 where: short stacking energy: -89.100 Base-Backbone interact. energy: 1.167 local terms energy: -107.589241 where: bonds (distance) C4'-P energy: -23.113 bonds (distance) P-C4' energy: -29.736 flat angles C4'-P-C4' energy: -17.145 flat angles P-C4'-P energy: -13.902 tors. eta vs tors. theta energy: -23.693 Dist. restrs. and SS energy: 7.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -592.459432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.459432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.695214 (E_RNA) where: Base-Base interactions energy: -425.456 where: short stacking energy: -158.376 Base-Backbone interact. energy: -0.001 local terms energy: -167.237714 where: bonds (distance) C4'-P energy: -26.532 bonds (distance) P-C4' energy: -29.883 flat angles C4'-P-C4' energy: -33.922 flat angles P-C4'-P energy: -26.063 tors. eta vs tors. theta energy: -50.838 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: 9 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -595.367022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.367022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.509882 (E_RNA) where: Base-Base interactions energy: -431.238 where: short stacking energy: -167.617 Base-Backbone interact. energy: -0.122 local terms energy: -164.149992 where: bonds (distance) C4'-P energy: -27.513 bonds (distance) P-C4' energy: -24.467 flat angles C4'-P-C4' energy: -33.914 flat angles P-C4'-P energy: -26.657 tors. eta vs tors. theta energy: -51.599 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: 36 Temperature: 1.000000 Total energy: -576.064773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.064773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.596028 (E_RNA) where: Base-Base interactions energy: -413.873 where: short stacking energy: -151.856 Base-Backbone interact. energy: -0.045 local terms energy: -162.678890 where: bonds (distance) C4'-P energy: -30.235 bonds (distance) P-C4' energy: -28.278 flat angles C4'-P-C4' energy: -32.232 flat angles P-C4'-P energy: -22.635 tors. eta vs tors. theta energy: -49.300 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: 2 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -559.720632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.720632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.882874 (E_RNA) where: Base-Base interactions energy: -411.412 where: short stacking energy: -160.741 Base-Backbone interact. energy: 0.251 local terms energy: -148.721640 where: bonds (distance) C4'-P energy: -23.410 bonds (distance) P-C4' energy: -26.076 flat angles C4'-P-C4' energy: -32.879 flat angles P-C4'-P energy: -22.811 tors. eta vs tors. theta energy: -43.544 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -567.795747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.795747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.206149 (E_RNA) where: Base-Base interactions energy: -420.005 where: short stacking energy: -160.344 Base-Backbone interact. energy: -0.003 local terms energy: -148.197907 where: bonds (distance) C4'-P energy: -24.028 bonds (distance) P-C4' energy: -22.401 flat angles C4'-P-C4' energy: -30.229 flat angles P-C4'-P energy: -21.761 tors. eta vs tors. theta energy: -49.780 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: 1 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -525.280429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.280429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.583116 (E_RNA) where: Base-Base interactions energy: -385.238 where: short stacking energy: -140.576 Base-Backbone interact. energy: -0.594 local terms energy: -139.751382 where: bonds (distance) C4'-P energy: -24.488 bonds (distance) P-C4' energy: -18.852 flat angles C4'-P-C4' energy: -33.050 flat angles P-C4'-P energy: -21.633 tors. eta vs tors. theta energy: -41.730 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -474.966440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.966440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.164745 (E_RNA) where: Base-Base interactions energy: -339.599 where: short stacking energy: -121.427 Base-Backbone interact. energy: 0.918 local terms energy: -137.483361 where: bonds (distance) C4'-P energy: -22.248 bonds (distance) P-C4' energy: -31.119 flat angles C4'-P-C4' energy: -31.968 flat angles P-C4'-P energy: -12.623 tors. eta vs tors. theta energy: -39.525 Dist. restrs. and SS energy: 1.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -424.107842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.107842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.287901 (E_RNA) where: Base-Base interactions energy: -304.879 where: short stacking energy: -111.269 Base-Backbone interact. energy: -1.172 local terms energy: -128.958353 where: bonds (distance) C4'-P energy: -21.461 bonds (distance) P-C4' energy: -29.096 flat angles C4'-P-C4' energy: -29.430 flat angles P-C4'-P energy: -16.353 tors. eta vs tors. theta energy: -32.618 Dist. restrs. and SS energy: 9.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.722 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -412.469571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.469571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.067888 (E_RNA) where: Base-Base interactions energy: -307.162 where: short stacking energy: -110.510 Base-Backbone interact. energy: 0.468 local terms energy: -115.374466 where: bonds (distance) C4'-P energy: -18.599 bonds (distance) P-C4' energy: -21.886 flat angles C4'-P-C4' energy: -25.839 flat angles P-C4'-P energy: -18.016 tors. eta vs tors. theta energy: -31.035 Dist. restrs. and SS energy: 9.598 (S_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: 36 Temperature: 1.350000 Total energy: -355.559448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.559448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.273302 (E_RNA) where: Base-Base interactions energy: -271.392 where: short stacking energy: -107.220 Base-Backbone interact. energy: -1.316 local terms energy: -100.564971 where: bonds (distance) C4'-P energy: -17.948 bonds (distance) P-C4' energy: -20.112 flat angles C4'-P-C4' energy: -25.669 flat angles P-C4'-P energy: -11.222 tors. eta vs tors. theta energy: -25.614 Dist. restrs. and SS energy: 17.714 (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: 7 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -590.859252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.859252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.950129 (E_RNA) where: Base-Base interactions energy: -428.384 where: short stacking energy: -161.302 Base-Backbone interact. energy: -0.116 local terms energy: -162.449886 where: bonds (distance) C4'-P energy: -26.674 bonds (distance) P-C4' energy: -29.607 flat angles C4'-P-C4' energy: -31.544 flat angles P-C4'-P energy: -23.686 tors. eta vs tors. theta energy: -50.940 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: 9 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -587.033088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.033088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.543786 (E_RNA) where: Base-Base interactions energy: -421.495 where: short stacking energy: -159.051 Base-Backbone interact. energy: -0.021 local terms energy: -166.028133 where: bonds (distance) C4'-P energy: -28.756 bonds (distance) P-C4' energy: -27.761 flat angles C4'-P-C4' energy: -33.736 flat angles P-C4'-P energy: -24.341 tors. eta vs tors. theta energy: -51.434 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: 3, replica: 10 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -581.455357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.455357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.499452 (E_RNA) where: Base-Base interactions energy: -418.325 where: short stacking energy: -162.677 Base-Backbone interact. energy: -0.003 local terms energy: -163.172224 where: bonds (distance) C4'-P energy: -28.807 bonds (distance) P-C4' energy: -26.824 flat angles C4'-P-C4' energy: -34.813 flat angles P-C4'-P energy: -21.918 tors. eta vs tors. theta energy: -50.810 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -576.330990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.330990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.544874 (E_RNA) where: Base-Base interactions energy: -421.974 where: short stacking energy: -161.061 Base-Backbone interact. energy: -0.004 local terms energy: -154.566931 where: bonds (distance) C4'-P energy: -20.276 bonds (distance) P-C4' energy: -30.944 flat angles C4'-P-C4' energy: -33.026 flat angles P-C4'-P energy: -22.556 tors. eta vs tors. theta energy: -47.765 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: 2 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -553.740369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.740369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.981545 (E_RNA) where: Base-Base interactions energy: -412.911 where: short stacking energy: -153.739 Base-Backbone interact. energy: 0.359 local terms energy: -141.429514 where: bonds (distance) C4'-P energy: -24.392 bonds (distance) P-C4' energy: -27.510 flat angles C4'-P-C4' energy: -29.697 flat angles P-C4'-P energy: -13.141 tors. eta vs tors. theta energy: -46.689 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: 6, replica: 1 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -512.101937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.101937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.752449 (E_RNA) where: Base-Base interactions energy: -379.462 where: short stacking energy: -141.428 Base-Backbone interact. energy: 0.024 local terms energy: -134.314759 where: bonds (distance) C4'-P energy: -21.179 bonds (distance) P-C4' energy: -22.100 flat angles C4'-P-C4' energy: -31.556 flat angles P-C4'-P energy: -17.918 tors. eta vs tors. theta energy: -41.563 Dist. restrs. and SS energy: 1.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -471.810785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.810785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.173605 (E_RNA) where: Base-Base interactions energy: -329.930 where: short stacking energy: -126.756 Base-Backbone interact. energy: -0.944 local terms energy: -144.299875 where: bonds (distance) C4'-P energy: -27.667 bonds (distance) P-C4' energy: -29.817 flat angles C4'-P-C4' energy: -30.133 flat angles P-C4'-P energy: -18.659 tors. eta vs tors. theta energy: -38.024 Dist. restrs. and SS energy: 3.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -427.240252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.240252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.396992 (E_RNA) where: Base-Base interactions energy: -314.367 where: short stacking energy: -114.628 Base-Backbone interact. energy: 0.397 local terms energy: -118.427594 where: bonds (distance) C4'-P energy: -16.464 bonds (distance) P-C4' energy: -20.989 flat angles C4'-P-C4' energy: -27.872 flat angles P-C4'-P energy: -19.579 tors. eta vs tors. theta energy: -33.523 Dist. restrs. and SS energy: 5.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -409.394902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.394902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.093137 (E_RNA) where: Base-Base interactions energy: -310.047 where: short stacking energy: -108.229 Base-Backbone interact. energy: 1.575 local terms energy: -108.448971 where: bonds (distance) C4'-P energy: -12.708 bonds (distance) P-C4' energy: -26.089 flat angles C4'-P-C4' energy: -21.828 flat angles P-C4'-P energy: -15.128 tors. eta vs tors. theta energy: -32.696 Dist. restrs. and SS energy: 6.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.828 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -352.591993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.591993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.228538 (E_RNA) where: Base-Base interactions energy: -255.014 where: short stacking energy: -92.111 Base-Backbone interact. energy: 1.056 local terms energy: -108.270301 where: bonds (distance) C4'-P energy: -20.675 bonds (distance) P-C4' energy: -22.621 flat angles C4'-P-C4' energy: -20.031 flat angles P-C4'-P energy: -17.963 tors. eta vs tors. theta energy: -26.981 Dist. restrs. and SS energy: 9.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -593.651173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.651173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.815807 (E_RNA) where: Base-Base interactions energy: -427.161 where: short stacking energy: -159.983 Base-Backbone interact. energy: -0.002 local terms energy: -166.653418 where: bonds (distance) C4'-P energy: -30.005 bonds (distance) P-C4' energy: -28.309 flat angles C4'-P-C4' energy: -32.654 flat angles P-C4'-P energy: -24.656 tors. eta vs tors. theta energy: -51.030 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: 9 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -589.182206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.182206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.378001 (E_RNA) where: Base-Base interactions energy: -434.909 where: short stacking energy: -165.907 Base-Backbone interact. energy: -0.001 local terms energy: -154.467225 where: bonds (distance) C4'-P energy: -25.655 bonds (distance) P-C4' energy: -22.762 flat angles C4'-P-C4' energy: -33.990 flat angles P-C4'-P energy: -23.730 tors. eta vs tors. theta energy: -48.329 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: 3 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -576.672303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.672303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.893426 (E_RNA) where: Base-Base interactions energy: -418.306 where: short stacking energy: -161.736 Base-Backbone interact. energy: -0.002 local terms energy: -158.585428 where: bonds (distance) C4'-P energy: -28.022 bonds (distance) P-C4' energy: -29.938 flat angles C4'-P-C4' energy: -28.057 flat angles P-C4'-P energy: -22.858 tors. eta vs tors. theta energy: -49.711 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: 10 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -575.029767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.029767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.558585 (E_RNA) where: Base-Base interactions energy: -417.102 where: short stacking energy: -158.953 Base-Backbone interact. energy: -0.003 local terms energy: -158.453402 where: bonds (distance) C4'-P energy: -27.999 bonds (distance) P-C4' energy: -32.342 flat angles C4'-P-C4' energy: -27.940 flat angles P-C4'-P energy: -20.982 tors. eta vs tors. theta energy: -49.191 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: 5, replica: 2 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -551.974462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.974462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.238551 (E_RNA) where: Base-Base interactions energy: -399.316 where: short stacking energy: -144.240 Base-Backbone interact. energy: -0.575 local terms energy: -152.347510 where: bonds (distance) C4'-P energy: -30.183 bonds (distance) P-C4' energy: -23.930 flat angles C4'-P-C4' energy: -27.733 flat angles P-C4'-P energy: -24.691 tors. eta vs tors. theta energy: -45.810 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -535.152760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.152760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.765832 (E_RNA) where: Base-Base interactions energy: -389.689 where: short stacking energy: -146.352 Base-Backbone interact. energy: -0.230 local terms energy: -145.846877 where: bonds (distance) C4'-P energy: -25.687 bonds (distance) P-C4' energy: -25.387 flat angles C4'-P-C4' energy: -27.028 flat angles P-C4'-P energy: -22.032 tors. eta vs tors. theta energy: -45.713 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: 7, replica: 4 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -489.033083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.033083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.712838 (E_RNA) where: Base-Base interactions energy: -351.321 where: short stacking energy: -121.671 Base-Backbone interact. energy: 1.945 local terms energy: -140.337630 where: bonds (distance) C4'-P energy: -24.649 bonds (distance) P-C4' energy: -29.368 flat angles C4'-P-C4' energy: -31.532 flat angles P-C4'-P energy: -15.743 tors. eta vs tors. theta energy: -39.046 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -433.142984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.142984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.957217 (E_RNA) where: Base-Base interactions energy: -320.802 where: short stacking energy: -119.354 Base-Backbone interact. energy: -0.244 local terms energy: -121.911612 where: bonds (distance) C4'-P energy: -23.074 bonds (distance) P-C4' energy: -18.491 flat angles C4'-P-C4' energy: -24.080 flat angles P-C4'-P energy: -22.711 tors. eta vs tors. theta energy: -33.555 Dist. restrs. and SS energy: 9.814 (S_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: 38 Temperature: 1.300000 Total energy: -365.050086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.050086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.010901 (E_RNA) where: Base-Base interactions energy: -264.182 where: short stacking energy: -92.307 Base-Backbone interact. energy: 3.372 local terms energy: -111.462813 where: bonds (distance) C4'-P energy: -19.450 bonds (distance) P-C4' energy: -28.473 flat angles C4'-P-C4' energy: -23.369 flat angles P-C4'-P energy: -16.025 tors. eta vs tors. theta energy: -24.147 Dist. restrs. and SS energy: 6.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.262 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -426.984594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.984594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.076270 (E_RNA) where: Base-Base interactions energy: -317.506 where: short stacking energy: -114.111 Base-Backbone interact. energy: -0.483 local terms energy: -112.086911 where: bonds (distance) C4'-P energy: -22.264 bonds (distance) P-C4' energy: -28.254 flat angles C4'-P-C4' energy: -19.070 flat angles P-C4'-P energy: -9.496 tors. eta vs tors. theta energy: -33.003 Dist. restrs. and SS energy: 3.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -594.400587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.400587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.481228 (E_RNA) where: Base-Base interactions energy: -434.641 where: short stacking energy: -168.561 Base-Backbone interact. energy: -0.021 local terms energy: -159.818875 where: bonds (distance) C4'-P energy: -29.394 bonds (distance) P-C4' energy: -17.348 flat angles C4'-P-C4' energy: -34.732 flat angles P-C4'-P energy: -28.055 tors. eta vs tors. theta energy: -50.289 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: 39 Temperature: 0.950000 Total energy: -583.719418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.719418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.963573 (E_RNA) where: Base-Base interactions energy: -423.871 where: short stacking energy: -164.887 Base-Backbone interact. energy: -0.003 local terms energy: -160.090108 where: bonds (distance) C4'-P energy: -28.686 bonds (distance) P-C4' energy: -31.966 flat angles C4'-P-C4' energy: -31.454 flat angles P-C4'-P energy: -20.291 tors. eta vs tors. theta energy: -47.693 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: 39 Temperature: 1.000000 Total energy: -581.010311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.010311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.125477 (E_RNA) where: Base-Base interactions energy: -420.009 where: short stacking energy: -161.716 Base-Backbone interact. energy: -0.001 local terms energy: -161.115870 where: bonds (distance) C4'-P energy: -31.828 bonds (distance) P-C4' energy: -21.826 flat angles C4'-P-C4' energy: -33.170 flat angles P-C4'-P energy: -25.160 tors. eta vs tors. theta energy: -49.131 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: 10 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -582.543675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.543675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.183868 (E_RNA) where: Base-Base interactions energy: -416.076 where: short stacking energy: -162.999 Base-Backbone interact. energy: -0.002 local terms energy: -167.105490 where: bonds (distance) C4'-P energy: -27.551 bonds (distance) P-C4' energy: -29.916 flat angles C4'-P-C4' energy: -33.912 flat angles P-C4'-P energy: -25.083 tors. eta vs tors. theta energy: -50.643 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: 5, replica: 2 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -555.930559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.930559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.071242 (E_RNA) where: Base-Base interactions energy: -406.278 where: short stacking energy: -150.371 Base-Backbone interact. energy: -0.820 local terms energy: -148.973769 where: bonds (distance) C4'-P energy: -21.952 bonds (distance) P-C4' energy: -23.979 flat angles C4'-P-C4' energy: -32.821 flat angles P-C4'-P energy: -23.501 tors. eta vs tors. theta energy: -46.721 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: 1 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -548.869456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.869456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.361930 (E_RNA) where: Base-Base interactions energy: -397.667 where: short stacking energy: -147.226 Base-Backbone interact. energy: -0.010 local terms energy: -151.684703 where: bonds (distance) C4'-P energy: -23.387 bonds (distance) P-C4' energy: -31.669 flat angles C4'-P-C4' energy: -32.158 flat angles P-C4'-P energy: -21.134 tors. eta vs tors. theta energy: -43.337 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: 4 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -481.430853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.430853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.244075 (E_RNA) where: Base-Base interactions energy: -337.488 where: short stacking energy: -124.260 Base-Backbone interact. energy: -0.419 local terms energy: -144.337242 where: bonds (distance) C4'-P energy: -27.520 bonds (distance) P-C4' energy: -20.749 flat angles C4'-P-C4' energy: -32.995 flat angles P-C4'-P energy: -22.626 tors. eta vs tors. theta energy: -40.447 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: 8, replica: 8 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -441.607791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.607791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.683949 (E_RNA) where: Base-Base interactions energy: -327.700 where: short stacking energy: -115.894 Base-Backbone interact. energy: -1.218 local terms energy: -116.765865 where: bonds (distance) C4'-P energy: -23.345 bonds (distance) P-C4' energy: -23.504 flat angles C4'-P-C4' energy: -18.381 flat angles P-C4'-P energy: -17.186 tors. eta vs tors. theta energy: -34.350 Dist. restrs. and SS energy: 4.076 (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: 6 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -352.734683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.734683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.331066 (E_RNA) where: Base-Base interactions energy: -268.289 where: short stacking energy: -97.927 Base-Backbone interact. energy: 1.568 local terms energy: -98.610438 where: bonds (distance) C4'-P energy: -20.780 bonds (distance) P-C4' energy: -25.926 flat angles C4'-P-C4' energy: -21.363 flat angles P-C4'-P energy: -8.104 tors. eta vs tors. theta energy: -22.437 Dist. restrs. and SS energy: 12.596 (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: 5 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -445.646378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.646378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.906368 (E_RNA) where: Base-Base interactions energy: -321.571 where: short stacking energy: -120.840 Base-Backbone interact. energy: -0.290 local terms energy: -133.045618 where: bonds (distance) C4'-P energy: -26.359 bonds (distance) P-C4' energy: -32.577 flat angles C4'-P-C4' energy: -22.283 flat angles P-C4'-P energy: -15.475 tors. eta vs tors. theta energy: -36.352 Dist. restrs. and SS energy: 9.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -591.537290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.537290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.623967 (E_RNA) where: Base-Base interactions energy: -427.018 where: short stacking energy: -163.620 Base-Backbone interact. energy: -0.003 local terms energy: -164.602929 where: bonds (distance) C4'-P energy: -24.551 bonds (distance) P-C4' energy: -31.466 flat angles C4'-P-C4' energy: -34.081 flat angles P-C4'-P energy: -24.175 tors. eta vs tors. theta energy: -50.330 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: 40 Temperature: 0.950000 Total energy: -592.560121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.560121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.766169 (E_RNA) where: Base-Base interactions energy: -427.134 where: short stacking energy: -164.305 Base-Backbone interact. energy: -0.001 local terms energy: -165.631876 where: bonds (distance) C4'-P energy: -21.306 bonds (distance) P-C4' energy: -30.948 flat angles C4'-P-C4' energy: -34.666 flat angles P-C4'-P energy: -26.449 tors. eta vs tors. theta energy: -52.263 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: 10 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -580.376087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.376087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.565903 (E_RNA) where: Base-Base interactions energy: -419.212 where: short stacking energy: -165.120 Base-Backbone interact. energy: -0.004 local terms energy: -161.350381 where: bonds (distance) C4'-P energy: -24.111 bonds (distance) P-C4' energy: -28.078 flat angles C4'-P-C4' energy: -35.798 flat angles P-C4'-P energy: -22.771 tors. eta vs tors. theta energy: -50.592 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: 4, replica: 9 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -573.935585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.935585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.185320 (E_RNA) where: Base-Base interactions energy: -424.347 where: short stacking energy: -162.150 Base-Backbone interact. energy: -0.000 local terms energy: -149.837969 where: bonds (distance) C4'-P energy: -23.615 bonds (distance) P-C4' energy: -22.404 flat angles C4'-P-C4' energy: -30.713 flat angles P-C4'-P energy: -22.833 tors. eta vs tors. theta energy: -50.273 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: 5, replica: 1 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -534.332251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.332251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.012177 (E_RNA) where: Base-Base interactions energy: -405.655 where: short stacking energy: -147.621 Base-Backbone interact. energy: 2.740 local terms energy: -132.097838 where: bonds (distance) C4'-P energy: -16.716 bonds (distance) P-C4' energy: -20.166 flat angles C4'-P-C4' energy: -29.075 flat angles P-C4'-P energy: -24.787 tors. eta vs tors. theta energy: -41.353 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: 6, replica: 2 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -537.728562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.728562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.767713 (E_RNA) where: Base-Base interactions energy: -388.769 where: short stacking energy: -150.245 Base-Backbone interact. energy: -1.144 local terms energy: -148.855502 where: bonds (distance) C4'-P energy: -29.741 bonds (distance) P-C4' energy: -21.118 flat angles C4'-P-C4' energy: -25.793 flat angles P-C4'-P energy: -27.356 tors. eta vs tors. theta energy: -44.846 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -493.190135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.190135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.799255 (E_RNA) where: Base-Base interactions energy: -362.637 where: short stacking energy: -130.314 Base-Backbone interact. energy: 0.149 local terms energy: -131.311841 where: bonds (distance) C4'-P energy: -21.122 bonds (distance) P-C4' energy: -26.191 flat angles C4'-P-C4' energy: -28.706 flat angles P-C4'-P energy: -20.798 tors. eta vs tors. theta energy: -34.494 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -428.482731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.482731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.366613 (E_RNA) where: Base-Base interactions energy: -317.520 where: short stacking energy: -122.411 Base-Backbone interact. energy: 2.649 local terms energy: -121.495541 where: bonds (distance) C4'-P energy: -27.488 bonds (distance) P-C4' energy: -13.889 flat angles C4'-P-C4' energy: -28.361 flat angles P-C4'-P energy: -19.357 tors. eta vs tors. theta energy: -32.401 Dist. restrs. and SS energy: 7.884 (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: 5 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -430.277563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.277563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.655530 (E_RNA) where: Base-Base interactions energy: -315.598 where: short stacking energy: -121.478 Base-Backbone interact. energy: -1.607 local terms energy: -121.450436 where: bonds (distance) C4'-P energy: -19.315 bonds (distance) P-C4' energy: -25.579 flat angles C4'-P-C4' energy: -24.218 flat angles P-C4'-P energy: -17.015 tors. eta vs tors. theta energy: -35.324 Dist. restrs. and SS energy: 8.378 (S_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: 40 Temperature: 1.350000 Total energy: -361.272001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.272001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.148485 (E_RNA) where: Base-Base interactions energy: -260.534 where: short stacking energy: -82.519 Base-Backbone interact. energy: -0.240 local terms energy: -110.373948 where: bonds (distance) C4'-P energy: -18.198 bonds (distance) P-C4' energy: -27.498 flat angles C4'-P-C4' energy: -24.389 flat angles P-C4'-P energy: -14.317 tors. eta vs tors. theta energy: -25.972 Dist. restrs. and SS energy: 9.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -603.136895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.136895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.273019 (E_RNA) where: Base-Base interactions energy: -435.837 where: short stacking energy: -168.037 Base-Backbone interact. energy: -0.000 local terms energy: -167.436041 where: bonds (distance) C4'-P energy: -28.987 bonds (distance) P-C4' energy: -23.811 flat angles C4'-P-C4' energy: -33.420 flat angles P-C4'-P energy: -28.660 tors. eta vs tors. theta energy: -52.558 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: 10 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -577.147075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.147075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.300368 (E_RNA) where: Base-Base interactions energy: -417.797 where: short stacking energy: -157.708 Base-Backbone interact. energy: -0.051 local terms energy: -159.451854 where: bonds (distance) C4'-P energy: -23.270 bonds (distance) P-C4' energy: -29.018 flat angles C4'-P-C4' energy: -33.932 flat angles P-C4'-P energy: -23.107 tors. eta vs tors. theta energy: -50.124 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: 3 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -575.975767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.975767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.058696 (E_RNA) where: Base-Base interactions energy: -418.848 where: short stacking energy: -159.571 Base-Backbone interact. energy: -0.014 local terms energy: -157.873290 where: bonds (distance) C4'-P energy: -25.328 bonds (distance) P-C4' energy: -25.295 flat angles C4'-P-C4' energy: -35.423 flat angles P-C4'-P energy: -20.242 tors. eta vs tors. theta energy: -51.584 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.677 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -571.446146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.446146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.675091 (E_RNA) where: Base-Base interactions energy: -420.771 where: short stacking energy: -155.128 Base-Backbone interact. energy: -0.000 local terms energy: -150.903217 where: bonds (distance) C4'-P energy: -18.195 bonds (distance) P-C4' energy: -31.874 flat angles C4'-P-C4' energy: -30.955 flat angles P-C4'-P energy: -22.785 tors. eta vs tors. theta energy: -47.094 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: 1 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -539.911844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.911844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.042769 (E_RNA) where: Base-Base interactions energy: -397.408 where: short stacking energy: -145.484 Base-Backbone interact. energy: 0.058 local terms energy: -142.692326 where: bonds (distance) C4'-P energy: -26.143 bonds (distance) P-C4' energy: -27.509 flat angles C4'-P-C4' energy: -27.092 flat angles P-C4'-P energy: -19.281 tors. eta vs tors. theta energy: -42.667 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -546.450776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.450776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.761219 (E_RNA) where: Base-Base interactions energy: -410.196 where: short stacking energy: -156.022 Base-Backbone interact. energy: -0.340 local terms energy: -136.224703 where: bonds (distance) C4'-P energy: -15.128 bonds (distance) P-C4' energy: -22.726 flat angles C4'-P-C4' energy: -29.468 flat angles P-C4'-P energy: -24.218 tors. eta vs tors. theta energy: -44.685 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: 4 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -486.655891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.655891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.241533 (E_RNA) where: Base-Base interactions energy: -363.088 where: short stacking energy: -127.175 Base-Backbone interact. energy: 0.984 local terms energy: -125.137573 where: bonds (distance) C4'-P energy: -22.746 bonds (distance) P-C4' energy: -26.364 flat angles C4'-P-C4' energy: -24.610 flat angles P-C4'-P energy: -15.780 tors. eta vs tors. theta energy: -35.637 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: 8 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -432.840349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.840349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.775589 (E_RNA) where: Base-Base interactions energy: -320.416 where: short stacking energy: -124.623 Base-Backbone interact. energy: -1.939 local terms energy: -117.420522 where: bonds (distance) C4'-P energy: -22.803 bonds (distance) P-C4' energy: -23.812 flat angles C4'-P-C4' energy: -22.218 flat angles P-C4'-P energy: -15.445 tors. eta vs tors. theta energy: -33.142 Dist. restrs. and SS energy: 6.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -453.418239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.418239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.304230 (E_RNA) where: Base-Base interactions energy: -335.346 where: short stacking energy: -110.303 Base-Backbone interact. energy: 1.117 local terms energy: -122.075556 where: bonds (distance) C4'-P energy: -21.211 bonds (distance) P-C4' energy: -23.042 flat angles C4'-P-C4' energy: -22.408 flat angles P-C4'-P energy: -18.759 tors. eta vs tors. theta energy: -36.656 Dist. restrs. and SS energy: 2.886 (S_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: 41 Temperature: 1.350000 Total energy: -332.629650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.629650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.121520 (E_RNA) where: Base-Base interactions energy: -244.658 where: short stacking energy: -93.210 Base-Backbone interact. energy: 0.302 local terms energy: -100.935300 where: bonds (distance) C4'-P energy: -20.573 bonds (distance) P-C4' energy: -27.496 flat angles C4'-P-C4' energy: -21.295 flat angles P-C4'-P energy: -10.032 tors. eta vs tors. theta energy: -21.539 Dist. restrs. and SS energy: 11.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.169 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -591.172711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.172711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.649551 (E_RNA) where: Base-Base interactions energy: -419.110 where: short stacking energy: -160.134 Base-Backbone interact. energy: -0.005 local terms energy: -172.533898 where: bonds (distance) C4'-P energy: -29.016 bonds (distance) P-C4' energy: -32.940 flat angles C4'-P-C4' energy: -34.723 flat angles P-C4'-P energy: -23.318 tors. eta vs tors. theta energy: -52.537 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -588.399087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.399087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.453388 (E_RNA) where: Base-Base interactions energy: -423.253 where: short stacking energy: -162.763 Base-Backbone interact. energy: -0.001 local terms energy: -165.198642 where: bonds (distance) C4'-P energy: -27.444 bonds (distance) P-C4' energy: -28.272 flat angles C4'-P-C4' energy: -33.642 flat angles P-C4'-P energy: -24.280 tors. eta vs tors. theta energy: -51.560 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: 9 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -581.081283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.081283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.390003 (E_RNA) where: Base-Base interactions energy: -422.347 where: short stacking energy: -161.883 Base-Backbone interact. energy: -0.002 local terms energy: -159.040897 where: bonds (distance) C4'-P energy: -27.827 bonds (distance) P-C4' energy: -25.043 flat angles C4'-P-C4' energy: -32.325 flat angles P-C4'-P energy: -24.481 tors. eta vs tors. theta energy: -49.365 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: 3 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -577.153897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.153897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.295584 (E_RNA) where: Base-Base interactions energy: -427.234 where: short stacking energy: -164.892 Base-Backbone interact. energy: -0.289 local terms energy: -149.810037 where: bonds (distance) C4'-P energy: -19.793 bonds (distance) P-C4' energy: -28.907 flat angles C4'-P-C4' energy: -30.418 flat angles P-C4'-P energy: -19.794 tors. eta vs tors. theta energy: -50.899 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -548.948730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.948730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.550458 (E_RNA) where: Base-Base interactions energy: -405.010 where: short stacking energy: -151.693 Base-Backbone interact. energy: 1.222 local terms energy: -145.762443 where: bonds (distance) C4'-P energy: -22.340 bonds (distance) P-C4' energy: -27.205 flat angles C4'-P-C4' energy: -30.697 flat angles P-C4'-P energy: -24.631 tors. eta vs tors. theta energy: -40.889 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -560.594756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.594756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.971111 (E_RNA) where: Base-Base interactions energy: -397.361 where: short stacking energy: -151.467 Base-Backbone interact. energy: 0.156 local terms energy: -163.765734 where: bonds (distance) C4'-P energy: -27.820 bonds (distance) P-C4' energy: -32.480 flat angles C4'-P-C4' energy: -33.100 flat angles P-C4'-P energy: -22.593 tors. eta vs tors. theta energy: -47.774 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: 7, replica: 4 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -493.194736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.194736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.257762 (E_RNA) where: Base-Base interactions energy: -359.304 where: short stacking energy: -124.304 Base-Backbone interact. energy: -0.227 local terms energy: -134.727046 where: bonds (distance) C4'-P energy: -30.739 bonds (distance) P-C4' energy: -21.690 flat angles C4'-P-C4' energy: -30.656 flat angles P-C4'-P energy: -13.257 tors. eta vs tors. theta energy: -38.385 Dist. restrs. and SS energy: 1.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -440.413007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.413007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.689019 (E_RNA) where: Base-Base interactions energy: -325.874 where: short stacking energy: -118.911 Base-Backbone interact. energy: -0.877 local terms energy: -121.938203 where: bonds (distance) C4'-P energy: -23.830 bonds (distance) P-C4' energy: -22.438 flat angles C4'-P-C4' energy: -25.863 flat angles P-C4'-P energy: -16.415 tors. eta vs tors. theta energy: -33.391 Dist. restrs. and SS energy: 8.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -438.821993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.821993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.589865 (E_RNA) where: Base-Base interactions energy: -324.544 where: short stacking energy: -112.756 Base-Backbone interact. energy: -0.168 local terms energy: -117.908063 where: bonds (distance) C4'-P energy: -17.719 bonds (distance) P-C4' energy: -24.270 flat angles C4'-P-C4' energy: -24.076 flat angles P-C4'-P energy: -13.571 tors. eta vs tors. theta energy: -38.272 Dist. restrs. and SS energy: 3.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -310.021259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.021259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.160725 (E_RNA) where: Base-Base interactions energy: -222.304 where: short stacking energy: -78.024 Base-Backbone interact. energy: 3.095 local terms energy: -106.951401 where: bonds (distance) C4'-P energy: -25.752 bonds (distance) P-C4' energy: -18.320 flat angles C4'-P-C4' energy: -24.413 flat angles P-C4'-P energy: -18.619 tors. eta vs tors. theta energy: -19.846 Dist. restrs. and SS energy: 16.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -589.565142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.565142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.729348 (E_RNA) where: Base-Base interactions energy: -434.565 where: short stacking energy: -165.168 Base-Backbone interact. energy: -0.004 local terms energy: -155.159871 where: bonds (distance) C4'-P energy: -25.962 bonds (distance) P-C4' energy: -23.287 flat angles C4'-P-C4' energy: -32.493 flat angles P-C4'-P energy: -24.379 tors. eta vs tors. theta energy: -49.038 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: 2, replica: 9 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -586.338560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.338560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.427813 (E_RNA) where: Base-Base interactions energy: -424.086 where: short stacking energy: -156.877 Base-Backbone interact. energy: -0.001 local terms energy: -162.340054 where: bonds (distance) C4'-P energy: -27.265 bonds (distance) P-C4' energy: -30.572 flat angles C4'-P-C4' energy: -33.066 flat angles P-C4'-P energy: -23.687 tors. eta vs tors. theta energy: -47.750 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: 7 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -584.611175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.611175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.978855 (E_RNA) where: Base-Base interactions energy: -418.276 where: short stacking energy: -157.559 Base-Backbone interact. energy: -0.005 local terms energy: -166.697692 where: bonds (distance) C4'-P energy: -25.241 bonds (distance) P-C4' energy: -31.140 flat angles C4'-P-C4' energy: -33.565 flat angles P-C4'-P energy: -25.113 tors. eta vs tors. theta energy: -51.639 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: 4, replica: 3 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -575.507951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.507951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.674290 (E_RNA) where: Base-Base interactions energy: -420.706 where: short stacking energy: -160.385 Base-Backbone interact. energy: -0.001 local terms energy: -154.967411 where: bonds (distance) C4'-P energy: -32.279 bonds (distance) P-C4' energy: -20.632 flat angles C4'-P-C4' energy: -32.417 flat angles P-C4'-P energy: -19.371 tors. eta vs tors. theta energy: -50.269 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: 1 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -535.142539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.142539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.289558 (E_RNA) where: Base-Base interactions energy: -394.283 where: short stacking energy: -144.876 Base-Backbone interact. energy: 0.372 local terms energy: -141.378678 where: bonds (distance) C4'-P energy: -24.678 bonds (distance) P-C4' energy: -19.423 flat angles C4'-P-C4' energy: -31.252 flat angles P-C4'-P energy: -23.237 tors. eta vs tors. theta energy: -42.788 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: 43 Temperature: 1.150000 Total energy: -553.172565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.172565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.643071 (E_RNA) where: Base-Base interactions energy: -396.951 where: short stacking energy: -147.754 Base-Backbone interact. energy: -0.624 local terms energy: -156.068611 where: bonds (distance) C4'-P energy: -26.617 bonds (distance) P-C4' energy: -29.457 flat angles C4'-P-C4' energy: -34.190 flat angles P-C4'-P energy: -22.126 tors. eta vs tors. theta energy: -43.678 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: 4 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -495.361237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.361237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.277787 (E_RNA) where: Base-Base interactions energy: -372.239 where: short stacking energy: -139.629 Base-Backbone interact. energy: -0.911 local terms energy: -123.127523 where: bonds (distance) C4'-P energy: -26.153 bonds (distance) P-C4' energy: -23.419 flat angles C4'-P-C4' energy: -21.616 flat angles P-C4'-P energy: -16.237 tors. eta vs tors. theta energy: -35.704 Dist. restrs. and SS energy: 0.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -465.573961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.573961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.524542 (E_RNA) where: Base-Base interactions energy: -336.535 where: short stacking energy: -127.563 Base-Backbone interact. energy: -1.319 local terms energy: -135.670845 where: bonds (distance) C4'-P energy: -29.091 bonds (distance) P-C4' energy: -28.424 flat angles C4'-P-C4' energy: -23.348 flat angles P-C4'-P energy: -16.806 tors. eta vs tors. theta energy: -38.002 Dist. restrs. and SS energy: 7.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -456.357262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.357262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.358206 (E_RNA) where: Base-Base interactions energy: -328.847 where: short stacking energy: -120.609 Base-Backbone interact. energy: -2.220 local terms energy: -131.291134 where: bonds (distance) C4'-P energy: -23.276 bonds (distance) P-C4' energy: -29.287 flat angles C4'-P-C4' energy: -24.339 flat angles P-C4'-P energy: -16.849 tors. eta vs tors. theta energy: -37.540 Dist. restrs. and SS energy: 6.001 (S_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: 43 Temperature: 1.350000 Total energy: -386.138541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.138541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.453356 (E_RNA) where: Base-Base interactions energy: -288.541 where: short stacking energy: -105.738 Base-Backbone interact. energy: -0.244 local terms energy: -102.667953 where: bonds (distance) C4'-P energy: -22.072 bonds (distance) P-C4' energy: -24.206 flat angles C4'-P-C4' energy: -11.914 flat angles P-C4'-P energy: -15.593 tors. eta vs tors. theta energy: -28.883 Dist. restrs. and SS energy: 5.315 (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: 9 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -591.006770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.006770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.118015 (E_RNA) where: Base-Base interactions energy: -425.969 where: short stacking energy: -165.509 Base-Backbone interact. energy: -0.091 local terms energy: -165.057907 where: bonds (distance) C4'-P energy: -26.626 bonds (distance) P-C4' energy: -29.247 flat angles C4'-P-C4' energy: -32.589 flat angles P-C4'-P energy: -24.580 tors. eta vs tors. theta energy: -52.017 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -587.002384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.002384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.466918 (E_RNA) where: Base-Base interactions energy: -416.967 where: short stacking energy: -158.408 Base-Backbone interact. energy: -0.001 local terms energy: -170.499417 where: bonds (distance) C4'-P energy: -28.761 bonds (distance) P-C4' energy: -30.076 flat angles C4'-P-C4' energy: -35.202 flat angles P-C4'-P energy: -25.912 tors. eta vs tors. theta energy: -50.548 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -580.755420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.755420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.838761 (E_RNA) where: Base-Base interactions energy: -418.425 where: short stacking energy: -161.306 Base-Backbone interact. energy: -0.002 local terms energy: -162.411403 where: bonds (distance) C4'-P energy: -28.591 bonds (distance) P-C4' energy: -27.240 flat angles C4'-P-C4' energy: -32.687 flat angles P-C4'-P energy: -23.336 tors. eta vs tors. theta energy: -50.558 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: 4, replica: 3 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -562.711010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.711010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.856445 (E_RNA) where: Base-Base interactions energy: -413.640 where: short stacking energy: -160.323 Base-Backbone interact. energy: -0.002 local terms energy: -149.215035 where: bonds (distance) C4'-P energy: -20.227 bonds (distance) P-C4' energy: -27.720 flat angles C4'-P-C4' energy: -31.346 flat angles P-C4'-P energy: -21.921 tors. eta vs tors. theta energy: -48.001 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -555.658970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.658970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.939010 (E_RNA) where: Base-Base interactions energy: -399.482 where: short stacking energy: -147.985 Base-Backbone interact. energy: -0.116 local terms energy: -156.341443 where: bonds (distance) C4'-P energy: -32.688 bonds (distance) P-C4' energy: -27.308 flat angles C4'-P-C4' energy: -30.769 flat angles P-C4'-P energy: -19.220 tors. eta vs tors. theta energy: -46.356 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -536.808958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.808958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.621643 (E_RNA) where: Base-Base interactions energy: -396.610 where: short stacking energy: -145.533 Base-Backbone interact. energy: -0.555 local terms energy: -140.456249 where: bonds (distance) C4'-P energy: -18.460 bonds (distance) P-C4' energy: -27.160 flat angles C4'-P-C4' energy: -31.799 flat angles P-C4'-P energy: -22.808 tors. eta vs tors. theta energy: -40.230 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: 44 Temperature: 1.200000 Total energy: -500.910751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.910751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.892597 (E_RNA) where: Base-Base interactions energy: -373.402 where: short stacking energy: -133.467 Base-Backbone interact. energy: -0.408 local terms energy: -128.083161 where: bonds (distance) C4'-P energy: -24.356 bonds (distance) P-C4' energy: -21.528 flat angles C4'-P-C4' energy: -29.936 flat angles P-C4'-P energy: -11.678 tors. eta vs tors. theta energy: -40.586 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: 8, replica: 5 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -453.595683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.595683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.566017 (E_RNA) where: Base-Base interactions energy: -338.935 where: short stacking energy: -122.461 Base-Backbone interact. energy: -0.762 local terms energy: -118.157186 where: bonds (distance) C4'-P energy: -13.677 bonds (distance) P-C4' energy: -30.603 flat angles C4'-P-C4' energy: -24.631 flat angles P-C4'-P energy: -11.899 tors. eta vs tors. theta energy: -37.347 Dist. restrs. and SS energy: 3.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -461.662530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.662530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.610847 (E_RNA) where: Base-Base interactions energy: -338.357 where: short stacking energy: -124.728 Base-Backbone interact. energy: -1.038 local terms energy: -129.215363 where: bonds (distance) C4'-P energy: -24.815 bonds (distance) P-C4' energy: -21.863 flat angles C4'-P-C4' energy: -26.477 flat angles P-C4'-P energy: -19.302 tors. eta vs tors. theta energy: -36.758 Dist. restrs. and SS energy: 6.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -400.744079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.744079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.843084 (E_RNA) where: Base-Base interactions energy: -289.901 where: short stacking energy: -108.897 Base-Backbone interact. energy: -0.597 local terms energy: -118.345400 where: bonds (distance) C4'-P energy: -22.543 bonds (distance) P-C4' energy: -21.607 flat angles C4'-P-C4' energy: -21.667 flat angles P-C4'-P energy: -17.953 tors. eta vs tors. theta energy: -34.576 Dist. restrs. and SS energy: 8.099 (S_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: 45 Temperature: 0.900000 Total energy: -593.728977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.728977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.934577 (E_RNA) where: Base-Base interactions energy: -433.158 where: short stacking energy: -165.236 Base-Backbone interact. energy: -0.001 local terms energy: -160.776153 where: bonds (distance) C4'-P energy: -23.117 bonds (distance) P-C4' energy: -33.337 flat angles C4'-P-C4' energy: -31.794 flat angles P-C4'-P energy: -20.474 tors. eta vs tors. theta energy: -52.055 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: 10 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -585.211351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.211351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.495986 (E_RNA) where: Base-Base interactions energy: -422.641 where: short stacking energy: -162.339 Base-Backbone interact. energy: -0.000 local terms energy: -162.854799 where: bonds (distance) C4'-P energy: -27.298 bonds (distance) P-C4' energy: -29.664 flat angles C4'-P-C4' energy: -29.171 flat angles P-C4'-P energy: -26.208 tors. eta vs tors. theta energy: -50.513 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: 7 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -592.461897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.461897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.588093 (E_RNA) where: Base-Base interactions energy: -423.805 where: short stacking energy: -167.300 Base-Backbone interact. energy: -0.001 local terms energy: -168.782441 where: bonds (distance) C4'-P energy: -30.648 bonds (distance) P-C4' energy: -28.083 flat angles C4'-P-C4' energy: -32.745 flat angles P-C4'-P energy: -27.402 tors. eta vs tors. theta energy: -49.904 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: 2 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -544.179350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.179350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.307086 (E_RNA) where: Base-Base interactions energy: -399.171 where: short stacking energy: -152.052 Base-Backbone interact. energy: -0.056 local terms energy: -145.080647 where: bonds (distance) C4'-P energy: -25.636 bonds (distance) P-C4' energy: -24.756 flat angles C4'-P-C4' energy: -30.083 flat angles P-C4'-P energy: -18.382 tors. eta vs tors. theta energy: -46.224 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: 3 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -556.282709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.282709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.779560 (E_RNA) where: Base-Base interactions energy: -397.723 where: short stacking energy: -145.606 Base-Backbone interact. energy: -0.003 local terms energy: -159.053831 where: bonds (distance) C4'-P energy: -26.118 bonds (distance) P-C4' energy: -27.683 flat angles C4'-P-C4' energy: -31.864 flat angles P-C4'-P energy: -25.628 tors. eta vs tors. theta energy: -47.760 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: 45 Temperature: 1.150000 Total energy: -540.439126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.439126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.575761 (E_RNA) where: Base-Base interactions energy: -401.193 where: short stacking energy: -141.861 Base-Backbone interact. energy: 2.263 local terms energy: -141.645940 where: bonds (distance) C4'-P energy: -26.783 bonds (distance) P-C4' energy: -30.540 flat angles C4'-P-C4' energy: -24.004 flat angles P-C4'-P energy: -18.956 tors. eta vs tors. theta energy: -41.363 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: 7, replica: 4 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -499.854860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.854860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.360683 (E_RNA) where: Base-Base interactions energy: -379.127 where: short stacking energy: -136.685 Base-Backbone interact. energy: 4.809 local terms energy: -126.042980 where: bonds (distance) C4'-P energy: -23.357 bonds (distance) P-C4' energy: -22.955 flat angles C4'-P-C4' energy: -26.137 flat angles P-C4'-P energy: -16.898 tors. eta vs tors. theta energy: -36.695 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: 8, replica: 8 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -467.720163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.720163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.220223 (E_RNA) where: Base-Base interactions energy: -334.800 where: short stacking energy: -127.206 Base-Backbone interact. energy: -1.106 local terms energy: -141.313818 where: bonds (distance) C4'-P energy: -27.602 bonds (distance) P-C4' energy: -28.100 flat angles C4'-P-C4' energy: -27.006 flat angles P-C4'-P energy: -20.234 tors. eta vs tors. theta energy: -38.372 Dist. restrs. and SS energy: 9.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -439.002170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.002170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.524118 (E_RNA) where: Base-Base interactions energy: -328.989 where: short stacking energy: -127.355 Base-Backbone interact. energy: 0.582 local terms energy: -117.901823 where: bonds (distance) C4'-P energy: -23.400 bonds (distance) P-C4' energy: -24.306 flat angles C4'-P-C4' energy: -24.243 flat angles P-C4'-P energy: -13.804 tors. eta vs tors. theta energy: -32.149 Dist. restrs. and SS energy: 5.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.785 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -441.301044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.301044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.396824 (E_RNA) where: Base-Base interactions energy: -311.608 where: short stacking energy: -110.258 Base-Backbone interact. energy: -0.798 local terms energy: -132.991593 where: bonds (distance) C4'-P energy: -25.739 bonds (distance) P-C4' energy: -30.379 flat angles C4'-P-C4' energy: -27.350 flat angles P-C4'-P energy: -14.153 tors. eta vs tors. theta energy: -35.371 Dist. restrs. and SS energy: 4.096 (S_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: 46 Temperature: 0.900000 Total energy: -595.495432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.495432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.783963 (E_RNA) where: Base-Base interactions energy: -429.218 where: short stacking energy: -160.185 Base-Backbone interact. energy: -0.000 local terms energy: -166.565722 where: bonds (distance) C4'-P energy: -29.757 bonds (distance) P-C4' energy: -25.311 flat angles C4'-P-C4' energy: -33.320 flat angles P-C4'-P energy: -28.494 tors. eta vs tors. theta energy: -49.683 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: 2, replica: 10 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -584.749888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.749888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.778113 (E_RNA) where: Base-Base interactions energy: -429.778 where: short stacking energy: -164.546 Base-Backbone interact. energy: -0.001 local terms energy: -154.999008 where: bonds (distance) C4'-P energy: -21.953 bonds (distance) P-C4' energy: -24.084 flat angles C4'-P-C4' energy: -30.601 flat angles P-C4'-P energy: -27.169 tors. eta vs tors. theta energy: -51.192 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: 2 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -562.467413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.467413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.724763 (E_RNA) where: Base-Base interactions energy: -402.535 where: short stacking energy: -145.085 Base-Backbone interact. energy: -0.112 local terms energy: -160.078134 where: bonds (distance) C4'-P energy: -31.790 bonds (distance) P-C4' energy: -27.062 flat angles C4'-P-C4' energy: -32.466 flat angles P-C4'-P energy: -24.788 tors. eta vs tors. theta energy: -43.971 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: 4, replica: 7 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -581.182035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.182035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.608540 (E_RNA) where: Base-Base interactions energy: -426.257 where: short stacking energy: -164.790 Base-Backbone interact. energy: -0.001 local terms energy: -155.350830 where: bonds (distance) C4'-P energy: -14.030 bonds (distance) P-C4' energy: -30.707 flat angles C4'-P-C4' energy: -33.175 flat angles P-C4'-P energy: -24.670 tors. eta vs tors. theta energy: -52.769 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: 5, replica: 1 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -536.970879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.970879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.274386 (E_RNA) where: Base-Base interactions energy: -398.817 where: short stacking energy: -143.814 Base-Backbone interact. energy: 0.230 local terms energy: -138.686759 where: bonds (distance) C4'-P energy: -20.525 bonds (distance) P-C4' energy: -23.736 flat angles C4'-P-C4' energy: -29.858 flat angles P-C4'-P energy: -21.993 tors. eta vs tors. theta energy: -42.575 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: 6, replica: 3 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -549.190692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.190692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.430873 (E_RNA) where: Base-Base interactions energy: -397.842 where: short stacking energy: -149.087 Base-Backbone interact. energy: -0.004 local terms energy: -151.585341 where: bonds (distance) C4'-P energy: -29.732 bonds (distance) P-C4' energy: -30.051 flat angles C4'-P-C4' energy: -28.254 flat angles P-C4'-P energy: -17.091 tors. eta vs tors. theta energy: -46.456 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: 4 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -494.967587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.967587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.881318 (E_RNA) where: Base-Base interactions energy: -366.005 where: short stacking energy: -140.214 Base-Backbone interact. energy: 2.864 local terms energy: -132.739692 where: bonds (distance) C4'-P energy: -24.463 bonds (distance) P-C4' energy: -29.003 flat angles C4'-P-C4' energy: -20.425 flat angles P-C4'-P energy: -22.184 tors. eta vs tors. theta energy: -36.665 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: 8 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -465.086406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.086406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.597671 (E_RNA) where: Base-Base interactions energy: -347.707 where: short stacking energy: -136.175 Base-Backbone interact. energy: -1.323 local terms energy: -122.567051 where: bonds (distance) C4'-P energy: -18.696 bonds (distance) P-C4' energy: -23.346 flat angles C4'-P-C4' energy: -31.350 flat angles P-C4'-P energy: -16.501 tors. eta vs tors. theta energy: -32.674 Dist. restrs. and SS energy: 6.511 (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: 6 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -423.628157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.628157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.733391 (E_RNA) where: Base-Base interactions energy: -310.672 where: short stacking energy: -115.142 Base-Backbone interact. energy: 0.226 local terms energy: -116.286726 where: bonds (distance) C4'-P energy: -21.224 bonds (distance) P-C4' energy: -23.375 flat angles C4'-P-C4' energy: -22.877 flat angles P-C4'-P energy: -14.913 tors. eta vs tors. theta energy: -33.897 Dist. restrs. and SS energy: 3.105 (S_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: 46 Temperature: 1.350000 Total energy: -434.399007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.399007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.573364 (E_RNA) where: Base-Base interactions energy: -326.677 where: short stacking energy: -120.225 Base-Backbone interact. energy: -1.599 local terms energy: -113.723276 where: bonds (distance) C4'-P energy: -24.869 bonds (distance) P-C4' energy: -19.154 flat angles C4'-P-C4' energy: -17.178 flat angles P-C4'-P energy: -17.243 tors. eta vs tors. theta energy: -35.279 Dist. restrs. and SS energy: 5.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.426 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -602.290348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.290348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.485910 (E_RNA) where: Base-Base interactions energy: -437.324 where: short stacking energy: -166.692 Base-Backbone interact. energy: -0.001 local terms energy: -165.160834 where: bonds (distance) C4'-P energy: -30.751 bonds (distance) P-C4' energy: -28.521 flat angles C4'-P-C4' energy: -31.250 flat angles P-C4'-P energy: -23.488 tors. eta vs tors. theta energy: -51.151 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -570.825204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.825204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.453031 (E_RNA) where: Base-Base interactions energy: -413.395 where: short stacking energy: -159.091 Base-Backbone interact. energy: -0.781 local terms energy: -157.277136 where: bonds (distance) C4'-P energy: -23.278 bonds (distance) P-C4' energy: -31.225 flat angles C4'-P-C4' energy: -30.131 flat angles P-C4'-P energy: -26.840 tors. eta vs tors. theta energy: -45.803 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -574.519319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.519319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.576000 (E_RNA) where: Base-Base interactions energy: -414.431 where: short stacking energy: -152.856 Base-Backbone interact. energy: -0.001 local terms energy: -160.143962 where: bonds (distance) C4'-P energy: -27.008 bonds (distance) P-C4' energy: -27.835 flat angles C4'-P-C4' energy: -31.267 flat angles P-C4'-P energy: -26.482 tors. eta vs tors. theta energy: -47.551 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: 4, replica: 7 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -568.296450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.296450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.837772 (E_RNA) where: Base-Base interactions energy: -409.149 where: short stacking energy: -162.363 Base-Backbone interact. energy: -0.000 local terms energy: -159.688444 where: bonds (distance) C4'-P energy: -29.267 bonds (distance) P-C4' energy: -23.887 flat angles C4'-P-C4' energy: -29.404 flat angles P-C4'-P energy: -26.797 tors. eta vs tors. theta energy: -50.334 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: 1 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -547.949370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.949370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.260306 (E_RNA) where: Base-Base interactions energy: -414.275 where: short stacking energy: -153.222 Base-Backbone interact. energy: 2.219 local terms energy: -136.204101 where: bonds (distance) C4'-P energy: -15.135 bonds (distance) P-C4' energy: -29.886 flat angles C4'-P-C4' energy: -26.559 flat angles P-C4'-P energy: -20.604 tors. eta vs tors. theta energy: -44.019 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: 47 Temperature: 1.150000 Total energy: -546.926210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.926210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.363445 (E_RNA) where: Base-Base interactions energy: -403.260 where: short stacking energy: -155.534 Base-Backbone interact. energy: -0.000 local terms energy: -144.103117 where: bonds (distance) C4'-P energy: -20.511 bonds (distance) P-C4' energy: -21.008 flat angles C4'-P-C4' energy: -29.752 flat angles P-C4'-P energy: -24.589 tors. eta vs tors. theta energy: -48.244 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: 4 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -496.773053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.773053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.300008 (E_RNA) where: Base-Base interactions energy: -360.306 where: short stacking energy: -137.913 Base-Backbone interact. energy: -0.124 local terms energy: -136.870180 where: bonds (distance) C4'-P energy: -25.813 bonds (distance) P-C4' energy: -26.849 flat angles C4'-P-C4' energy: -27.134 flat angles P-C4'-P energy: -19.220 tors. eta vs tors. theta energy: -37.855 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: 47 Temperature: 1.250000 Total energy: -451.754366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.754366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.569078 (E_RNA) where: Base-Base interactions energy: -334.199 where: short stacking energy: -121.953 Base-Backbone interact. energy: -0.288 local terms energy: -120.082869 where: bonds (distance) C4'-P energy: -20.290 bonds (distance) P-C4' energy: -22.008 flat angles C4'-P-C4' energy: -24.474 flat angles P-C4'-P energy: -20.491 tors. eta vs tors. theta energy: -32.819 Dist. restrs. and SS energy: 2.815 (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: 47 Temperature: 1.300000 Total energy: -464.395440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.395440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.683687 (E_RNA) where: Base-Base interactions energy: -351.456 where: short stacking energy: -132.290 Base-Backbone interact. energy: -0.766 local terms energy: -117.462206 where: bonds (distance) C4'-P energy: -13.772 bonds (distance) P-C4' energy: -28.638 flat angles C4'-P-C4' energy: -22.157 flat angles P-C4'-P energy: -14.074 tors. eta vs tors. theta energy: -38.822 Dist. restrs. and SS energy: 5.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -461.153829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.153829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.260040 (E_RNA) where: Base-Base interactions energy: -352.827 where: short stacking energy: -127.065 Base-Backbone interact. energy: -1.401 local terms energy: -111.031680 where: bonds (distance) C4'-P energy: -15.278 bonds (distance) P-C4' energy: -26.159 flat angles C4'-P-C4' energy: -26.131 flat angles P-C4'-P energy: -7.693 tors. eta vs tors. theta energy: -35.770 Dist. restrs. and SS energy: 4.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -604.120306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.120306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.262999 (E_RNA) where: Base-Base interactions energy: -433.546 where: short stacking energy: -163.702 Base-Backbone interact. energy: -0.001 local terms energy: -170.716076 where: bonds (distance) C4'-P energy: -27.241 bonds (distance) P-C4' energy: -34.262 flat angles C4'-P-C4' energy: -33.663 flat angles P-C4'-P energy: -22.255 tors. eta vs tors. theta energy: -53.294 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: 2 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -567.779162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.779162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.388679 (E_RNA) where: Base-Base interactions energy: -411.003 where: short stacking energy: -156.598 Base-Backbone interact. energy: -0.094 local terms energy: -157.291353 where: bonds (distance) C4'-P energy: -27.984 bonds (distance) P-C4' energy: -24.171 flat angles C4'-P-C4' energy: -33.771 flat angles P-C4'-P energy: -24.337 tors. eta vs tors. theta energy: -47.028 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: 3, replica: 7 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -572.795132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.795132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.306239 (E_RNA) where: Base-Base interactions energy: -414.820 where: short stacking energy: -160.599 Base-Backbone interact. energy: -0.001 local terms energy: -158.485204 where: bonds (distance) C4'-P energy: -27.026 bonds (distance) P-C4' energy: -28.709 flat angles C4'-P-C4' energy: -33.348 flat angles P-C4'-P energy: -20.363 tors. eta vs tors. theta energy: -49.039 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: 10 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -565.370105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.370105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.428953 (E_RNA) where: Base-Base interactions energy: -400.410 where: short stacking energy: -146.774 Base-Backbone interact. energy: -0.009 local terms energy: -165.010839 where: bonds (distance) C4'-P energy: -28.882 bonds (distance) P-C4' energy: -30.982 flat angles C4'-P-C4' energy: -33.623 flat angles P-C4'-P energy: -23.237 tors. eta vs tors. theta energy: -48.287 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: 5, replica: 3 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -555.801001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.801001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.972574 (E_RNA) where: Base-Base interactions energy: -405.817 where: short stacking energy: -151.537 Base-Backbone interact. energy: -0.007 local terms energy: -150.149200 where: bonds (distance) C4'-P energy: -25.656 bonds (distance) P-C4' energy: -27.171 flat angles C4'-P-C4' energy: -30.642 flat angles P-C4'-P energy: -18.849 tors. eta vs tors. theta energy: -47.832 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: 48 Temperature: 1.150000 Total energy: -534.388569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.388569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.865087 (E_RNA) where: Base-Base interactions energy: -394.996 where: short stacking energy: -143.121 Base-Backbone interact. energy: 1.660 local terms energy: -141.528575 where: bonds (distance) C4'-P energy: -20.312 bonds (distance) P-C4' energy: -29.266 flat angles C4'-P-C4' energy: -27.026 flat angles P-C4'-P energy: -21.485 tors. eta vs tors. theta energy: -43.440 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -490.422948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.422948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.844210 (E_RNA) where: Base-Base interactions energy: -343.870 where: short stacking energy: -125.632 Base-Backbone interact. energy: -1.583 local terms energy: -147.391265 where: bonds (distance) C4'-P energy: -27.469 bonds (distance) P-C4' energy: -30.254 flat angles C4'-P-C4' energy: -26.154 flat angles P-C4'-P energy: -21.826 tors. eta vs tors. theta energy: -41.688 Dist. restrs. and SS energy: 2.421 (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: 6 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -437.747415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.747415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.158256 (E_RNA) where: Base-Base interactions energy: -320.310 where: short stacking energy: -107.272 Base-Backbone interact. energy: -0.121 local terms energy: -119.726721 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -26.148 flat angles C4'-P-C4' energy: -19.475 flat angles P-C4'-P energy: -16.075 tors. eta vs tors. theta energy: -33.739 Dist. restrs. and SS energy: 2.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -470.232727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.232727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.242388 (E_RNA) where: Base-Base interactions energy: -354.607 where: short stacking energy: -136.424 Base-Backbone interact. energy: -2.164 local terms energy: -118.471396 where: bonds (distance) C4'-P energy: -17.533 bonds (distance) P-C4' energy: -17.148 flat angles C4'-P-C4' energy: -28.698 flat angles P-C4'-P energy: -16.170 tors. eta vs tors. theta energy: -38.922 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: 5 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -451.342905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.342905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.037165 (E_RNA) where: Base-Base interactions energy: -337.686 where: short stacking energy: -124.539 Base-Backbone interact. energy: -0.878 local terms energy: -122.472837 where: bonds (distance) C4'-P energy: -19.805 bonds (distance) P-C4' energy: -21.054 flat angles C4'-P-C4' energy: -25.817 flat angles P-C4'-P energy: -19.280 tors. eta vs tors. theta energy: -36.517 Dist. restrs. and SS energy: 9.694 (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: 9 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -592.661122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.661122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.710812 (E_RNA) where: Base-Base interactions energy: -428.203 where: short stacking energy: -160.886 Base-Backbone interact. energy: -0.029 local terms energy: -164.478712 where: bonds (distance) C4'-P energy: -30.322 bonds (distance) P-C4' energy: -24.628 flat angles C4'-P-C4' energy: -32.868 flat angles P-C4'-P energy: -26.525 tors. eta vs tors. theta energy: -50.135 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -578.135409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.135409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.288065 (E_RNA) where: Base-Base interactions energy: -423.665 where: short stacking energy: -160.896 Base-Backbone interact. energy: -0.001 local terms energy: -154.622343 where: bonds (distance) C4'-P energy: -26.827 bonds (distance) P-C4' energy: -25.146 flat angles C4'-P-C4' energy: -29.115 flat angles P-C4'-P energy: -25.965 tors. eta vs tors. theta energy: -47.570 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: 2 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -557.224368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.224368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.571025 (E_RNA) where: Base-Base interactions energy: -402.282 where: short stacking energy: -151.517 Base-Backbone interact. energy: -0.147 local terms energy: -155.142882 where: bonds (distance) C4'-P energy: -27.349 bonds (distance) P-C4' energy: -29.083 flat angles C4'-P-C4' energy: -30.835 flat angles P-C4'-P energy: -23.917 tors. eta vs tors. theta energy: -43.960 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -561.759443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.759443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.086503 (E_RNA) where: Base-Base interactions energy: -415.646 where: short stacking energy: -155.221 Base-Backbone interact. energy: -0.001 local terms energy: -146.439722 where: bonds (distance) C4'-P energy: -19.043 bonds (distance) P-C4' energy: -29.330 flat angles C4'-P-C4' energy: -31.170 flat angles P-C4'-P energy: -22.466 tors. eta vs tors. theta energy: -44.431 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: 10 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -563.974528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.974528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.103516 (E_RNA) where: Base-Base interactions energy: -413.425 where: short stacking energy: -151.073 Base-Backbone interact. energy: 0.177 local terms energy: -150.856031 where: bonds (distance) C4'-P energy: -15.470 bonds (distance) P-C4' energy: -31.790 flat angles C4'-P-C4' energy: -32.650 flat angles P-C4'-P energy: -21.741 tors. eta vs tors. theta energy: -49.205 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -518.179626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.179626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.849830 (E_RNA) where: Base-Base interactions energy: -380.276 where: short stacking energy: -139.817 Base-Backbone interact. energy: 1.220 local terms energy: -139.793687 where: bonds (distance) C4'-P energy: -29.939 bonds (distance) P-C4' energy: -28.787 flat angles C4'-P-C4' energy: -24.505 flat angles P-C4'-P energy: -18.691 tors. eta vs tors. theta energy: -37.871 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -507.588717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.588717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.302627 (E_RNA) where: Base-Base interactions energy: -373.360 where: short stacking energy: -136.531 Base-Backbone interact. energy: -0.526 local terms energy: -134.416815 where: bonds (distance) C4'-P energy: -24.485 bonds (distance) P-C4' energy: -15.208 flat angles C4'-P-C4' energy: -33.405 flat angles P-C4'-P energy: -20.557 tors. eta vs tors. theta energy: -40.762 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -469.989053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.989053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.687864 (E_RNA) where: Base-Base interactions energy: -353.790 where: short stacking energy: -137.249 Base-Backbone interact. energy: -0.661 local terms energy: -119.236376 where: bonds (distance) C4'-P energy: -18.099 bonds (distance) P-C4' energy: -28.603 flat angles C4'-P-C4' energy: -19.794 flat angles P-C4'-P energy: -15.525 tors. eta vs tors. theta energy: -37.216 Dist. restrs. and SS energy: 3.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -433.870932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.870932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.451291 (E_RNA) where: Base-Base interactions energy: -318.427 where: short stacking energy: -120.241 Base-Backbone interact. energy: -0.039 local terms energy: -118.985483 where: bonds (distance) C4'-P energy: -26.192 bonds (distance) P-C4' energy: -26.599 flat angles C4'-P-C4' energy: -18.698 flat angles P-C4'-P energy: -14.549 tors. eta vs tors. theta energy: -32.947 Dist. restrs. and SS energy: 3.580 (S_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: 49 Temperature: 1.350000 Total energy: -460.534266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.534266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.604723 (E_RNA) where: Base-Base interactions energy: -336.414 where: short stacking energy: -130.233 Base-Backbone interact. energy: -1.477 local terms energy: -130.757615 where: bonds (distance) C4'-P energy: -14.756 bonds (distance) P-C4' energy: -25.572 flat angles C4'-P-C4' energy: -30.895 flat angles P-C4'-P energy: -23.576 tors. eta vs tors. theta energy: -35.958 Dist. restrs. and SS energy: 8.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -587.838748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.838748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.394099 (E_RNA) where: Base-Base interactions energy: -432.186 where: short stacking energy: -165.659 Base-Backbone interact. energy: -0.017 local terms energy: -156.190162 where: bonds (distance) C4'-P energy: -23.615 bonds (distance) P-C4' energy: -27.897 flat angles C4'-P-C4' energy: -30.204 flat angles P-C4'-P energy: -22.656 tors. eta vs tors. theta energy: -51.818 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: 7 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -580.738419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.738419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.890099 (E_RNA) where: Base-Base interactions energy: -423.692 where: short stacking energy: -162.334 Base-Backbone interact. energy: -0.581 local terms energy: -156.616956 where: bonds (distance) C4'-P energy: -24.174 bonds (distance) P-C4' energy: -32.435 flat angles C4'-P-C4' energy: -27.979 flat angles P-C4'-P energy: -22.602 tors. eta vs tors. theta energy: -49.427 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -557.379202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.379202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.505262 (E_RNA) where: Base-Base interactions energy: -404.509 where: short stacking energy: -148.485 Base-Backbone interact. energy: -0.371 local terms energy: -152.624892 where: bonds (distance) C4'-P energy: -23.803 bonds (distance) P-C4' energy: -31.012 flat angles C4'-P-C4' energy: -25.725 flat angles P-C4'-P energy: -25.082 tors. eta vs tors. theta energy: -47.003 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: 3 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -556.019555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.019555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.232732 (E_RNA) where: Base-Base interactions energy: -413.753 where: short stacking energy: -154.632 Base-Backbone interact. energy: -0.002 local terms energy: -142.478316 where: bonds (distance) C4'-P energy: -24.165 bonds (distance) P-C4' energy: -24.061 flat angles C4'-P-C4' energy: -22.039 flat angles P-C4'-P energy: -25.305 tors. eta vs tors. theta energy: -46.908 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -556.000641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.000641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.623739 (E_RNA) where: Base-Base interactions energy: -410.297 where: short stacking energy: -156.849 Base-Backbone interact. energy: -0.002 local terms energy: -146.324993 where: bonds (distance) C4'-P energy: -21.444 bonds (distance) P-C4' energy: -22.894 flat angles C4'-P-C4' energy: -30.328 flat angles P-C4'-P energy: -20.801 tors. eta vs tors. theta energy: -50.858 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -524.587776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.587776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.077393 (E_RNA) where: Base-Base interactions energy: -392.656 where: short stacking energy: -136.748 Base-Backbone interact. energy: 1.714 local terms energy: -134.135072 where: bonds (distance) C4'-P energy: -18.530 bonds (distance) P-C4' energy: -28.267 flat angles C4'-P-C4' energy: -25.793 flat angles P-C4'-P energy: -22.472 tors. eta vs tors. theta energy: -39.073 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -488.265632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.265632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.910590 (E_RNA) where: Base-Base interactions energy: -365.810 where: short stacking energy: -136.698 Base-Backbone interact. energy: -1.404 local terms energy: -124.696520 where: bonds (distance) C4'-P energy: -23.928 bonds (distance) P-C4' energy: -23.006 flat angles C4'-P-C4' energy: -20.607 flat angles P-C4'-P energy: -18.943 tors. eta vs tors. theta energy: -38.212 Dist. restrs. and SS energy: 3.645 (S_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: 50 Temperature: 1.250000 Total energy: -491.329731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.329731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.269700 (E_RNA) where: Base-Base interactions energy: -359.899 where: short stacking energy: -132.508 Base-Backbone interact. energy: 1.407 local terms energy: -133.778074 where: bonds (distance) C4'-P energy: -23.554 bonds (distance) P-C4' energy: -31.179 flat angles C4'-P-C4' energy: -25.494 flat angles P-C4'-P energy: -12.717 tors. eta vs tors. theta energy: -40.835 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -470.120398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.120398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.172882 (E_RNA) where: Base-Base interactions energy: -345.632 where: short stacking energy: -126.407 Base-Backbone interact. energy: -1.196 local terms energy: -129.344764 where: bonds (distance) C4'-P energy: -26.380 bonds (distance) P-C4' energy: -17.186 flat angles C4'-P-C4' energy: -28.598 flat angles P-C4'-P energy: -19.681 tors. eta vs tors. theta energy: -37.500 Dist. restrs. and SS energy: 6.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -424.349239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.349239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.897151 (E_RNA) where: Base-Base interactions energy: -311.816 where: short stacking energy: -105.113 Base-Backbone interact. energy: -0.027 local terms energy: -114.054547 where: bonds (distance) C4'-P energy: -19.603 bonds (distance) P-C4' energy: -15.820 flat angles C4'-P-C4' energy: -26.535 flat angles P-C4'-P energy: -18.316 tors. eta vs tors. theta energy: -33.780 Dist. restrs. and SS energy: 1.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -588.992504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.992504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.408920 (E_RNA) where: Base-Base interactions energy: -425.301 where: short stacking energy: -159.966 Base-Backbone interact. energy: -0.001 local terms energy: -164.106535 where: bonds (distance) C4'-P energy: -27.243 bonds (distance) P-C4' energy: -31.321 flat angles C4'-P-C4' energy: -31.164 flat angles P-C4'-P energy: -25.077 tors. eta vs tors. theta energy: -49.302 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -579.604439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.604439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.063822 (E_RNA) where: Base-Base interactions energy: -421.923 where: short stacking energy: -163.166 Base-Backbone interact. energy: -0.006 local terms energy: -158.134879 where: bonds (distance) C4'-P energy: -27.012 bonds (distance) P-C4' energy: -26.098 flat angles C4'-P-C4' energy: -32.670 flat angles P-C4'-P energy: -24.493 tors. eta vs tors. theta energy: -47.863 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -550.369763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.369763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.640409 (E_RNA) where: Base-Base interactions energy: -395.728 where: short stacking energy: -146.913 Base-Backbone interact. energy: -0.250 local terms energy: -154.662632 where: bonds (distance) C4'-P energy: -28.217 bonds (distance) P-C4' energy: -29.908 flat angles C4'-P-C4' energy: -26.616 flat angles P-C4'-P energy: -23.906 tors. eta vs tors. theta energy: -46.015 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: 4, replica: 10 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -569.387035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.387035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.568381 (E_RNA) where: Base-Base interactions energy: -426.450 where: short stacking energy: -165.200 Base-Backbone interact. energy: -0.018 local terms energy: -143.100100 where: bonds (distance) C4'-P energy: -25.870 bonds (distance) P-C4' energy: -32.213 flat angles C4'-P-C4' energy: -25.449 flat angles P-C4'-P energy: -10.370 tors. eta vs tors. theta energy: -49.198 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: 3 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -559.289190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.289190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.549900 (E_RNA) where: Base-Base interactions energy: -408.835 where: short stacking energy: -156.198 Base-Backbone interact. energy: -0.001 local terms energy: -150.714308 where: bonds (distance) C4'-P energy: -25.482 bonds (distance) P-C4' energy: -28.628 flat angles C4'-P-C4' energy: -31.642 flat angles P-C4'-P energy: -17.296 tors. eta vs tors. theta energy: -47.667 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: 6, replica: 1 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -545.804663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.804663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.149051 (E_RNA) where: Base-Base interactions energy: -405.710 where: short stacking energy: -150.270 Base-Backbone interact. energy: -0.076 local terms energy: -140.362787 where: bonds (distance) C4'-P energy: -22.922 bonds (distance) P-C4' energy: -25.711 flat angles C4'-P-C4' energy: -32.771 flat angles P-C4'-P energy: -16.180 tors. eta vs tors. theta energy: -42.780 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: 7, replica: 8 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -485.686088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.686088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.425181 (E_RNA) where: Base-Base interactions energy: -351.107 where: short stacking energy: -127.706 Base-Backbone interact. energy: -1.246 local terms energy: -137.071955 where: bonds (distance) C4'-P energy: -23.721 bonds (distance) P-C4' energy: -27.566 flat angles C4'-P-C4' energy: -23.574 flat angles P-C4'-P energy: -20.938 tors. eta vs tors. theta energy: -41.272 Dist. restrs. and SS energy: 3.739 (S_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: 51 Temperature: 1.250000 Total energy: -480.186955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.186955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.450402 (E_RNA) where: Base-Base interactions energy: -355.004 where: short stacking energy: -133.859 Base-Backbone interact. energy: -0.744 local terms energy: -132.168382 where: bonds (distance) C4'-P energy: -23.405 bonds (distance) P-C4' energy: -28.258 flat angles C4'-P-C4' energy: -20.849 flat angles P-C4'-P energy: -19.084 tors. eta vs tors. theta energy: -40.572 Dist. restrs. and SS energy: 7.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.466 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -475.502553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.502553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.054474 (E_RNA) where: Base-Base interactions energy: -350.279 where: short stacking energy: -125.842 Base-Backbone interact. energy: 0.212 local terms energy: -126.987860 where: bonds (distance) C4'-P energy: -16.490 bonds (distance) P-C4' energy: -24.616 flat angles C4'-P-C4' energy: -30.127 flat angles P-C4'-P energy: -14.664 tors. eta vs tors. theta energy: -41.090 Dist. restrs. and SS energy: 1.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -429.717972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.717972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.963587 (E_RNA) where: Base-Base interactions energy: -331.009 where: short stacking energy: -121.864 Base-Backbone interact. energy: 0.008 local terms energy: -103.962195 where: bonds (distance) C4'-P energy: -16.150 bonds (distance) P-C4' energy: -18.477 flat angles C4'-P-C4' energy: -15.968 flat angles P-C4'-P energy: -22.128 tors. eta vs tors. theta energy: -31.240 Dist. restrs. and SS energy: 5.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -579.325984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.325984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.534599 (E_RNA) where: Base-Base interactions energy: -420.575 where: short stacking energy: -155.769 Base-Backbone interact. energy: -0.002 local terms energy: -158.957876 where: bonds (distance) C4'-P energy: -28.176 bonds (distance) P-C4' energy: -30.407 flat angles C4'-P-C4' energy: -28.786 flat angles P-C4'-P energy: -22.690 tors. eta vs tors. theta energy: -48.899 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: 52 Temperature: 0.950000 Total energy: -584.045562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.045562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.221712 (E_RNA) where: Base-Base interactions energy: -418.323 where: short stacking energy: -157.795 Base-Backbone interact. energy: -0.002 local terms energy: -165.896336 where: bonds (distance) C4'-P energy: -25.589 bonds (distance) P-C4' energy: -30.337 flat angles C4'-P-C4' energy: -34.100 flat angles P-C4'-P energy: -27.020 tors. eta vs tors. theta energy: -48.850 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: 52 Temperature: 1.000000 Total energy: -570.426769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.426769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.751112 (E_RNA) where: Base-Base interactions energy: -413.297 where: short stacking energy: -159.132 Base-Backbone interact. energy: -0.004 local terms energy: -157.450264 where: bonds (distance) C4'-P energy: -24.695 bonds (distance) P-C4' energy: -27.799 flat angles C4'-P-C4' energy: -30.708 flat angles P-C4'-P energy: -23.944 tors. eta vs tors. theta energy: -50.304 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: 4, replica: 2 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -561.063803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.063803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.243179 (E_RNA) where: Base-Base interactions energy: -401.417 where: short stacking energy: -153.731 Base-Backbone interact. energy: 0.613 local terms energy: -160.439875 where: bonds (distance) C4'-P energy: -34.103 bonds (distance) P-C4' energy: -28.055 flat angles C4'-P-C4' energy: -30.203 flat angles P-C4'-P energy: -22.171 tors. eta vs tors. theta energy: -45.908 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: 1 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -545.574253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.574253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.783697 (E_RNA) where: Base-Base interactions energy: -400.976 where: short stacking energy: -142.152 Base-Backbone interact. energy: -0.102 local terms energy: -144.705503 where: bonds (distance) C4'-P energy: -28.180 bonds (distance) P-C4' energy: -24.363 flat angles C4'-P-C4' energy: -30.013 flat angles P-C4'-P energy: -20.135 tors. eta vs tors. theta energy: -42.015 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: 6, replica: 3 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -555.205549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.205549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.398142 (E_RNA) where: Base-Base interactions energy: -403.758 where: short stacking energy: -150.210 Base-Backbone interact. energy: -0.004 local terms energy: -151.636122 where: bonds (distance) C4'-P energy: -21.150 bonds (distance) P-C4' energy: -32.873 flat angles C4'-P-C4' energy: -29.697 flat angles P-C4'-P energy: -20.575 tors. eta vs tors. theta energy: -47.342 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: 5 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -470.981541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.981541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.617671 (E_RNA) where: Base-Base interactions energy: -344.590 where: short stacking energy: -128.351 Base-Backbone interact. energy: -0.248 local terms energy: -133.186196 where: bonds (distance) C4'-P energy: -26.608 bonds (distance) P-C4' energy: -27.022 flat angles C4'-P-C4' energy: -21.945 flat angles P-C4'-P energy: -21.115 tors. eta vs tors. theta energy: -36.496 Dist. restrs. and SS energy: 5.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.407 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -501.886615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.886615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.747296 (E_RNA) where: Base-Base interactions energy: -359.759 where: short stacking energy: -134.849 Base-Backbone interact. energy: -1.057 local terms energy: -146.931217 where: bonds (distance) C4'-P energy: -26.382 bonds (distance) P-C4' energy: -28.735 flat angles C4'-P-C4' energy: -33.087 flat angles P-C4'-P energy: -18.495 tors. eta vs tors. theta energy: -40.232 Dist. restrs. and SS energy: 5.861 (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: 6 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -469.612789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.612789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.779051 (E_RNA) where: Base-Base interactions energy: -344.278 where: short stacking energy: -123.747 Base-Backbone interact. energy: -0.449 local terms energy: -129.052267 where: bonds (distance) C4'-P energy: -20.491 bonds (distance) P-C4' energy: -24.237 flat angles C4'-P-C4' energy: -27.006 flat angles P-C4'-P energy: -21.478 tors. eta vs tors. theta energy: -35.840 Dist. restrs. and SS energy: 4.166 (S_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: 52 Temperature: 1.350000 Total energy: -465.636541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.636541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.336897 (E_RNA) where: Base-Base interactions energy: -348.151 where: short stacking energy: -125.885 Base-Backbone interact. energy: -0.193 local terms energy: -117.992924 where: bonds (distance) C4'-P energy: -18.232 bonds (distance) P-C4' energy: -20.662 flat angles C4'-P-C4' energy: -28.006 flat angles P-C4'-P energy: -13.509 tors. eta vs tors. theta energy: -37.584 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: 7 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -582.742708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.742708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.989363 (E_RNA) where: Base-Base interactions energy: -420.881 where: short stacking energy: -159.654 Base-Backbone interact. energy: -0.122 local terms energy: -161.986508 where: bonds (distance) C4'-P energy: -22.811 bonds (distance) P-C4' energy: -25.741 flat angles C4'-P-C4' energy: -36.274 flat angles P-C4'-P energy: -26.298 tors. eta vs tors. theta energy: -50.863 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: 2, replica: 10 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -581.759014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.759014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.813190 (E_RNA) where: Base-Base interactions energy: -425.727 where: short stacking energy: -159.739 Base-Backbone interact. energy: -0.008 local terms energy: -156.078586 where: bonds (distance) C4'-P energy: -26.243 bonds (distance) P-C4' energy: -23.943 flat angles C4'-P-C4' energy: -30.842 flat angles P-C4'-P energy: -24.298 tors. eta vs tors. theta energy: -50.753 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: 9 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -581.569714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.569714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.807382 (E_RNA) where: Base-Base interactions energy: -415.822 where: short stacking energy: -161.591 Base-Backbone interact. energy: -0.112 local terms energy: -165.874028 where: bonds (distance) C4'-P energy: -28.034 bonds (distance) P-C4' energy: -30.558 flat angles C4'-P-C4' energy: -32.306 flat angles P-C4'-P energy: -22.928 tors. eta vs tors. theta energy: -52.048 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: 2 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -556.211779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.211779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.357568 (E_RNA) where: Base-Base interactions energy: -401.248 where: short stacking energy: -144.338 Base-Backbone interact. energy: -0.103 local terms energy: -155.006702 where: bonds (distance) C4'-P energy: -25.809 bonds (distance) P-C4' energy: -30.550 flat angles C4'-P-C4' energy: -28.062 flat angles P-C4'-P energy: -26.278 tors. eta vs tors. theta energy: -44.308 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: 5, replica: 1 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -541.114983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.114983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.245849 (E_RNA) where: Base-Base interactions energy: -398.277 where: short stacking energy: -145.429 Base-Backbone interact. energy: -0.037 local terms energy: -142.931353 where: bonds (distance) C4'-P energy: -20.666 bonds (distance) P-C4' energy: -30.587 flat angles C4'-P-C4' energy: -29.648 flat angles P-C4'-P energy: -21.246 tors. eta vs tors. theta energy: -40.784 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -552.726998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.726998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.793484 (E_RNA) where: Base-Base interactions energy: -411.488 where: short stacking energy: -152.749 Base-Backbone interact. energy: -0.002 local terms energy: -141.302618 where: bonds (distance) C4'-P energy: -19.663 bonds (distance) P-C4' energy: -23.883 flat angles C4'-P-C4' energy: -32.136 flat angles P-C4'-P energy: -18.454 tors. eta vs tors. theta energy: -47.167 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: 7, replica: 5 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -478.212321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.212321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.481581 (E_RNA) where: Base-Base interactions energy: -355.330 where: short stacking energy: -133.466 Base-Backbone interact. energy: -0.583 local terms energy: -125.744269 where: bonds (distance) C4'-P energy: -25.267 bonds (distance) P-C4' energy: -16.325 flat angles C4'-P-C4' energy: -24.586 flat angles P-C4'-P energy: -18.968 tors. eta vs tors. theta energy: -40.599 Dist. restrs. and SS energy: 3.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -478.315575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.315575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.975282 (E_RNA) where: Base-Base interactions energy: -351.505 where: short stacking energy: -134.387 Base-Backbone interact. energy: 0.503 local terms energy: -130.973630 where: bonds (distance) C4'-P energy: -23.972 bonds (distance) P-C4' energy: -29.114 flat angles C4'-P-C4' energy: -24.744 flat angles P-C4'-P energy: -16.581 tors. eta vs tors. theta energy: -36.562 Dist. restrs. and SS energy: 3.660 (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: 8 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -466.256939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.256939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.497967 (E_RNA) where: Base-Base interactions energy: -342.269 where: short stacking energy: -119.896 Base-Backbone interact. energy: -0.322 local terms energy: -130.906955 where: bonds (distance) C4'-P energy: -25.269 bonds (distance) P-C4' energy: -21.884 flat angles C4'-P-C4' energy: -29.296 flat angles P-C4'-P energy: -15.014 tors. eta vs tors. theta energy: -39.444 Dist. restrs. and SS energy: 7.241 (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: 4 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -463.564697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.564697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.573667 (E_RNA) where: Base-Base interactions energy: -336.531 where: short stacking energy: -123.119 Base-Backbone interact. energy: -1.590 local terms energy: -126.452295 where: bonds (distance) C4'-P energy: -25.255 bonds (distance) P-C4' energy: -24.264 flat angles C4'-P-C4' energy: -24.746 flat angles P-C4'-P energy: -18.216 tors. eta vs tors. theta energy: -33.970 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: 1, replica: 10 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -597.747834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.747834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.996319 (E_RNA) where: Base-Base interactions energy: -426.090 where: short stacking energy: -169.569 Base-Backbone interact. energy: -0.003 local terms energy: -171.904054 where: bonds (distance) C4'-P energy: -29.336 bonds (distance) P-C4' energy: -34.628 flat angles C4'-P-C4' energy: -31.858 flat angles P-C4'-P energy: -24.101 tors. eta vs tors. theta energy: -51.981 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: 7 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -583.616898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.616898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.124458 (E_RNA) where: Base-Base interactions energy: -415.907 where: short stacking energy: -161.464 Base-Backbone interact. energy: -0.001 local terms energy: -168.217145 where: bonds (distance) C4'-P energy: -29.129 bonds (distance) P-C4' energy: -32.587 flat angles C4'-P-C4' energy: -31.398 flat angles P-C4'-P energy: -27.585 tors. eta vs tors. theta energy: -47.519 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: 3, replica: 2 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -557.452043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.452043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.553656 (E_RNA) where: Base-Base interactions energy: -410.933 where: short stacking energy: -154.813 Base-Backbone interact. energy: 0.083 local terms energy: -146.703778 where: bonds (distance) C4'-P energy: -28.275 bonds (distance) P-C4' energy: -24.293 flat angles C4'-P-C4' energy: -29.431 flat angles P-C4'-P energy: -19.054 tors. eta vs tors. theta energy: -45.650 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: 4, replica: 9 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -566.294537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.294537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.588884 (E_RNA) where: Base-Base interactions energy: -409.472 where: short stacking energy: -158.998 Base-Backbone interact. energy: -0.010 local terms energy: -157.107148 where: bonds (distance) C4'-P energy: -28.069 bonds (distance) P-C4' energy: -28.694 flat angles C4'-P-C4' energy: -33.204 flat angles P-C4'-P energy: -20.793 tors. eta vs tors. theta energy: -46.347 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: 54 Temperature: 1.100000 Total energy: -557.962768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.962768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.035984 (E_RNA) where: Base-Base interactions energy: -415.045 where: short stacking energy: -156.790 Base-Backbone interact. energy: -0.006 local terms energy: -143.088947 where: bonds (distance) C4'-P energy: -20.570 bonds (distance) P-C4' energy: -28.100 flat angles C4'-P-C4' energy: -24.679 flat angles P-C4'-P energy: -21.973 tors. eta vs tors. theta energy: -47.767 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -528.157247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.157247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.686564 (E_RNA) where: Base-Base interactions energy: -387.182 where: short stacking energy: -146.520 Base-Backbone interact. energy: -0.209 local terms energy: -141.295997 where: bonds (distance) C4'-P energy: -20.704 bonds (distance) P-C4' energy: -32.676 flat angles C4'-P-C4' energy: -27.311 flat angles P-C4'-P energy: -18.825 tors. eta vs tors. theta energy: -41.780 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: 7, replica: 6 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -488.417045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.417045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.120544 (E_RNA) where: Base-Base interactions energy: -359.983 where: short stacking energy: -141.192 Base-Backbone interact. energy: -0.282 local terms energy: -129.855808 where: bonds (distance) C4'-P energy: -21.861 bonds (distance) P-C4' energy: -26.427 flat angles C4'-P-C4' energy: -26.732 flat angles P-C4'-P energy: -16.713 tors. eta vs tors. theta energy: -38.123 Dist. restrs. and SS energy: 1.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -471.785457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.785457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.352247 (E_RNA) where: Base-Base interactions energy: -337.799 where: short stacking energy: -125.015 Base-Backbone interact. energy: -0.635 local terms energy: -137.589327 where: bonds (distance) C4'-P energy: -24.047 bonds (distance) P-C4' energy: -26.444 flat angles C4'-P-C4' energy: -25.403 flat angles P-C4'-P energy: -26.368 tors. eta vs tors. theta energy: -35.327 Dist. restrs. and SS energy: 3.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.671 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -457.910435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.910435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.238918 (E_RNA) where: Base-Base interactions energy: -346.590 where: short stacking energy: -127.064 Base-Backbone interact. energy: 2.200 local terms energy: -121.848758 where: bonds (distance) C4'-P energy: -25.530 bonds (distance) P-C4' energy: -21.914 flat angles C4'-P-C4' energy: -22.373 flat angles P-C4'-P energy: -14.838 tors. eta vs tors. theta energy: -37.194 Dist. restrs. and SS energy: 8.328 (S_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: 54 Temperature: 1.350000 Total energy: -461.506064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.506064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.761537 (E_RNA) where: Base-Base interactions energy: -334.197 where: short stacking energy: -113.476 Base-Backbone interact. energy: 1.367 local terms energy: -129.931213 where: bonds (distance) C4'-P energy: -22.529 bonds (distance) P-C4' energy: -32.736 flat angles C4'-P-C4' energy: -20.791 flat angles P-C4'-P energy: -15.465 tors. eta vs tors. theta energy: -38.411 Dist. restrs. and SS energy: 1.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -587.701437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.701437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.926821 (E_RNA) where: Base-Base interactions energy: -432.030 where: short stacking energy: -168.809 Base-Backbone interact. energy: 0.042 local terms energy: -155.939197 where: bonds (distance) C4'-P energy: -27.744 bonds (distance) P-C4' energy: -25.220 flat angles C4'-P-C4' energy: -31.031 flat angles P-C4'-P energy: -22.539 tors. eta vs tors. theta energy: -49.406 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: 7 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -587.516973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.516973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.811128 (E_RNA) where: Base-Base interactions energy: -425.484 where: short stacking energy: -164.329 Base-Backbone interact. energy: -0.003 local terms energy: -162.324206 where: bonds (distance) C4'-P energy: -28.789 bonds (distance) P-C4' energy: -27.893 flat angles C4'-P-C4' energy: -32.157 flat angles P-C4'-P energy: -23.939 tors. eta vs tors. theta energy: -49.546 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -553.597032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.597032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.067722 (E_RNA) where: Base-Base interactions energy: -400.676 where: short stacking energy: -151.798 Base-Backbone interact. energy: -0.753 local terms energy: -152.638873 where: bonds (distance) C4'-P energy: -28.253 bonds (distance) P-C4' energy: -29.819 flat angles C4'-P-C4' energy: -30.433 flat angles P-C4'-P energy: -18.938 tors. eta vs tors. theta energy: -45.195 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: 4, replica: 9 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -565.379358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.379358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.631341 (E_RNA) where: Base-Base interactions energy: -412.402 where: short stacking energy: -165.588 Base-Backbone interact. energy: -0.001 local terms energy: -153.227648 where: bonds (distance) C4'-P energy: -23.751 bonds (distance) P-C4' energy: -26.730 flat angles C4'-P-C4' energy: -29.644 flat angles P-C4'-P energy: -23.893 tors. eta vs tors. theta energy: -49.210 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: 3 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -561.326791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.326791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.717857 (E_RNA) where: Base-Base interactions energy: -407.888 where: short stacking energy: -157.691 Base-Backbone interact. energy: -0.002 local terms energy: -153.827307 where: bonds (distance) C4'-P energy: -24.455 bonds (distance) P-C4' energy: -27.711 flat angles C4'-P-C4' energy: -31.350 flat angles P-C4'-P energy: -22.035 tors. eta vs tors. theta energy: -48.277 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: 1 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -524.552018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.552018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.109536 (E_RNA) where: Base-Base interactions energy: -378.820 where: short stacking energy: -134.312 Base-Backbone interact. energy: -0.672 local terms energy: -145.617490 where: bonds (distance) C4'-P energy: -27.116 bonds (distance) P-C4' energy: -26.802 flat angles C4'-P-C4' energy: -27.798 flat angles P-C4'-P energy: -20.648 tors. eta vs tors. theta energy: -43.253 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: 6 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -489.485090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.485090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.469785 (E_RNA) where: Base-Base interactions energy: -357.892 where: short stacking energy: -133.040 Base-Backbone interact. energy: -0.385 local terms energy: -134.192781 where: bonds (distance) C4'-P energy: -27.062 bonds (distance) P-C4' energy: -25.569 flat angles C4'-P-C4' energy: -26.114 flat angles P-C4'-P energy: -20.612 tors. eta vs tors. theta energy: -34.835 Dist. restrs. and SS energy: 2.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -496.868803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.868803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.151530 (E_RNA) where: Base-Base interactions energy: -360.414 where: short stacking energy: -136.125 Base-Backbone interact. energy: 0.220 local terms energy: -138.957992 where: bonds (distance) C4'-P energy: -21.614 bonds (distance) P-C4' energy: -33.959 flat angles C4'-P-C4' energy: -28.382 flat angles P-C4'-P energy: -15.768 tors. eta vs tors. theta energy: -39.235 Dist. restrs. and SS energy: 2.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -471.818032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.818032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.567340 (E_RNA) where: Base-Base interactions energy: -351.685 where: short stacking energy: -130.991 Base-Backbone interact. energy: -1.021 local terms energy: -126.860893 where: bonds (distance) C4'-P energy: -25.473 bonds (distance) P-C4' energy: -29.364 flat angles C4'-P-C4' energy: -21.427 flat angles P-C4'-P energy: -10.813 tors. eta vs tors. theta energy: -39.784 Dist. restrs. and SS energy: 7.749 (S_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: 55 Temperature: 1.350000 Total energy: -476.306669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.306669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.351821 (E_RNA) where: Base-Base interactions energy: -352.729 where: short stacking energy: -131.750 Base-Backbone interact. energy: 0.869 local terms energy: -125.491454 where: bonds (distance) C4'-P energy: -22.985 bonds (distance) P-C4' energy: -20.553 flat angles C4'-P-C4' energy: -25.623 flat angles P-C4'-P energy: -19.576 tors. eta vs tors. theta energy: -36.754 Dist. restrs. and SS energy: 1.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -590.274217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.274217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.532671 (E_RNA) where: Base-Base interactions energy: -421.589 where: short stacking energy: -163.901 Base-Backbone interact. energy: -0.009 local terms energy: -168.934020 where: bonds (distance) C4'-P energy: -29.629 bonds (distance) P-C4' energy: -30.906 flat angles C4'-P-C4' energy: -34.746 flat angles P-C4'-P energy: -21.208 tors. eta vs tors. theta energy: -52.444 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: 10 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -586.053021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.053021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.139048 (E_RNA) where: Base-Base interactions energy: -424.436 where: short stacking energy: -161.626 Base-Backbone interact. energy: -0.001 local terms energy: -161.701251 where: bonds (distance) C4'-P energy: -26.172 bonds (distance) P-C4' energy: -23.238 flat angles C4'-P-C4' energy: -35.414 flat angles P-C4'-P energy: -24.814 tors. eta vs tors. theta energy: -52.063 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: 9 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -581.758856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.758856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.256221 (E_RNA) where: Base-Base interactions energy: -414.955 where: short stacking energy: -156.776 Base-Backbone interact. energy: 0.831 local terms energy: -168.132569 where: bonds (distance) C4'-P energy: -31.652 bonds (distance) P-C4' energy: -31.932 flat angles C4'-P-C4' energy: -30.263 flat angles P-C4'-P energy: -22.321 tors. eta vs tors. theta energy: -51.965 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: 2 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -552.884196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.884196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.269525 (E_RNA) where: Base-Base interactions energy: -399.151 where: short stacking energy: -152.270 Base-Backbone interact. energy: -0.020 local terms energy: -154.098029 where: bonds (distance) C4'-P energy: -19.524 bonds (distance) P-C4' energy: -27.432 flat angles C4'-P-C4' energy: -32.165 flat angles P-C4'-P energy: -26.826 tors. eta vs tors. theta energy: -48.150 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: 5, replica: 3 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -562.561594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.561594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.955463 (E_RNA) where: Base-Base interactions energy: -403.950 where: short stacking energy: -152.731 Base-Backbone interact. energy: -0.001 local terms energy: -159.155923 where: bonds (distance) C4'-P energy: -27.497 bonds (distance) P-C4' energy: -29.851 flat angles C4'-P-C4' energy: -27.075 flat angles P-C4'-P energy: -23.222 tors. eta vs tors. theta energy: -51.512 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -534.546816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.546816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.751256 (E_RNA) where: Base-Base interactions energy: -400.417 where: short stacking energy: -146.989 Base-Backbone interact. energy: 0.180 local terms energy: -134.514315 where: bonds (distance) C4'-P energy: -22.141 bonds (distance) P-C4' energy: -24.480 flat angles C4'-P-C4' energy: -29.507 flat angles P-C4'-P energy: -16.019 tors. eta vs tors. theta energy: -42.368 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: 7, replica: 8 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -485.251763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.251763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.254448 (E_RNA) where: Base-Base interactions energy: -361.112 where: short stacking energy: -130.273 Base-Backbone interact. energy: -0.369 local terms energy: -128.772642 where: bonds (distance) C4'-P energy: -19.670 bonds (distance) P-C4' energy: -25.582 flat angles C4'-P-C4' energy: -29.073 flat angles P-C4'-P energy: -14.400 tors. eta vs tors. theta energy: -40.048 Dist. restrs. and SS energy: 5.003 (S_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: 56 Temperature: 1.250000 Total energy: -468.545619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.545619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.318663 (E_RNA) where: Base-Base interactions energy: -341.395 where: short stacking energy: -130.125 Base-Backbone interact. energy: 1.259 local terms energy: -130.183330 where: bonds (distance) C4'-P energy: -22.852 bonds (distance) P-C4' energy: -19.174 flat angles C4'-P-C4' energy: -26.715 flat angles P-C4'-P energy: -22.248 tors. eta vs tors. theta energy: -39.194 Dist. restrs. and SS energy: 1.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -477.972215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.972215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.168659 (E_RNA) where: Base-Base interactions energy: -360.587 where: short stacking energy: -126.795 Base-Backbone interact. energy: -0.369 local terms energy: -117.212817 where: bonds (distance) C4'-P energy: -16.200 bonds (distance) P-C4' energy: -25.282 flat angles C4'-P-C4' energy: -24.930 flat angles P-C4'-P energy: -13.715 tors. eta vs tors. theta energy: -37.086 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -476.339806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.339806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.512670 (E_RNA) where: Base-Base interactions energy: -347.880 where: short stacking energy: -128.311 Base-Backbone interact. energy: -1.174 local terms energy: -129.458598 where: bonds (distance) C4'-P energy: -26.050 bonds (distance) P-C4' energy: -25.114 flat angles C4'-P-C4' energy: -23.335 flat angles P-C4'-P energy: -18.595 tors. eta vs tors. theta energy: -36.365 Dist. restrs. and SS energy: 2.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -592.800727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.800727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.169494 (E_RNA) where: Base-Base interactions energy: -430.484 where: short stacking energy: -170.806 Base-Backbone interact. energy: -0.001 local terms energy: -162.684450 where: bonds (distance) C4'-P energy: -26.624 bonds (distance) P-C4' energy: -29.236 flat angles C4'-P-C4' energy: -32.186 flat angles P-C4'-P energy: -24.951 tors. eta vs tors. theta energy: -49.688 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -578.983685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.983685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.087105 (E_RNA) where: Base-Base interactions energy: -425.252 where: short stacking energy: -161.233 Base-Backbone interact. energy: -0.009 local terms energy: -153.826323 where: bonds (distance) C4'-P energy: -25.196 bonds (distance) P-C4' energy: -29.374 flat angles C4'-P-C4' energy: -34.072 flat angles P-C4'-P energy: -18.732 tors. eta vs tors. theta energy: -46.452 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: 9 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -577.090380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.090380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.266321 (E_RNA) where: Base-Base interactions energy: -417.015 where: short stacking energy: -162.918 Base-Backbone interact. energy: -0.003 local terms energy: -160.248215 where: bonds (distance) C4'-P energy: -24.939 bonds (distance) P-C4' energy: -32.893 flat angles C4'-P-C4' energy: -31.534 flat angles P-C4'-P energy: -21.843 tors. eta vs tors. theta energy: -49.039 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -571.669674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.669674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.359482 (E_RNA) where: Base-Base interactions energy: -412.519 where: short stacking energy: -162.819 Base-Backbone interact. energy: -0.001 local terms energy: -159.839660 where: bonds (distance) C4'-P energy: -24.533 bonds (distance) P-C4' energy: -27.330 flat angles C4'-P-C4' energy: -34.082 flat angles P-C4'-P energy: -23.497 tors. eta vs tors. theta energy: -50.396 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -543.050752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.050752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.212891 (E_RNA) where: Base-Base interactions energy: -405.883 where: short stacking energy: -154.452 Base-Backbone interact. energy: -0.193 local terms energy: -137.137392 where: bonds (distance) C4'-P energy: -19.084 bonds (distance) P-C4' energy: -20.099 flat angles C4'-P-C4' energy: -34.276 flat angles P-C4'-P energy: -18.014 tors. eta vs tors. theta energy: -45.664 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: 6, replica: 1 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -539.929385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.929385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.434439 (E_RNA) where: Base-Base interactions energy: -396.075 where: short stacking energy: -146.979 Base-Backbone interact. energy: 0.640 local terms energy: -144.999690 where: bonds (distance) C4'-P energy: -19.721 bonds (distance) P-C4' energy: -29.998 flat angles C4'-P-C4' energy: -34.552 flat angles P-C4'-P energy: -21.283 tors. eta vs tors. theta energy: -39.445 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: 7, replica: 8 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -491.356286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.356286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.530834 (E_RNA) where: Base-Base interactions energy: -367.931 where: short stacking energy: -140.710 Base-Backbone interact. energy: 0.437 local terms energy: -130.037071 where: bonds (distance) C4'-P energy: -18.018 bonds (distance) P-C4' energy: -25.068 flat angles C4'-P-C4' energy: -28.167 flat angles P-C4'-P energy: -21.347 tors. eta vs tors. theta energy: -37.437 Dist. restrs. and SS energy: 6.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -478.466913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.466913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.981651 (E_RNA) where: Base-Base interactions energy: -346.315 where: short stacking energy: -125.143 Base-Backbone interact. energy: 2.183 local terms energy: -135.850288 where: bonds (distance) C4'-P energy: -23.567 bonds (distance) P-C4' energy: -27.284 flat angles C4'-P-C4' energy: -26.733 flat angles P-C4'-P energy: -23.803 tors. eta vs tors. theta energy: -34.463 Dist. restrs. and SS energy: 1.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -483.505145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.505145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.898556 (E_RNA) where: Base-Base interactions energy: -359.289 where: short stacking energy: -129.559 Base-Backbone interact. energy: 1.099 local terms energy: -126.708548 where: bonds (distance) C4'-P energy: -21.014 bonds (distance) P-C4' energy: -26.025 flat angles C4'-P-C4' energy: -24.651 flat angles P-C4'-P energy: -19.520 tors. eta vs tors. theta energy: -35.499 Dist. restrs. and SS energy: 1.393 (S_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: 57 Temperature: 1.350000 Total energy: -433.770087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.770087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.528727 (E_RNA) where: Base-Base interactions energy: -322.477 where: short stacking energy: -114.809 Base-Backbone interact. energy: -0.034 local terms energy: -112.018094 where: bonds (distance) C4'-P energy: -13.282 bonds (distance) P-C4' energy: -23.344 flat angles C4'-P-C4' energy: -22.733 flat angles P-C4'-P energy: -13.179 tors. eta vs tors. theta energy: -39.480 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: 10 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -593.315347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.315347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.530891 (E_RNA) where: Base-Base interactions energy: -433.162 where: short stacking energy: -169.689 Base-Backbone interact. energy: -0.003 local terms energy: -160.366756 where: bonds (distance) C4'-P energy: -27.406 bonds (distance) P-C4' energy: -27.832 flat angles C4'-P-C4' energy: -29.172 flat angles P-C4'-P energy: -23.945 tors. eta vs tors. theta energy: -52.011 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: 7 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -591.543567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.543567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.625363 (E_RNA) where: Base-Base interactions energy: -429.702 where: short stacking energy: -163.355 Base-Backbone interact. energy: -0.009 local terms energy: -161.914370 where: bonds (distance) C4'-P energy: -28.873 bonds (distance) P-C4' energy: -26.841 flat angles C4'-P-C4' energy: -32.076 flat angles P-C4'-P energy: -23.727 tors. eta vs tors. theta energy: -50.397 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -581.516833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.516833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.536056 (E_RNA) where: Base-Base interactions energy: -422.600 where: short stacking energy: -162.307 Base-Backbone interact. energy: -0.129 local terms energy: -158.806858 where: bonds (distance) C4'-P energy: -24.061 bonds (distance) P-C4' energy: -27.065 flat angles C4'-P-C4' energy: -32.845 flat angles P-C4'-P energy: -23.312 tors. eta vs tors. theta energy: -51.524 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: 4, replica: 9 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -574.273416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.273416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.343379 (E_RNA) where: Base-Base interactions energy: -410.334 where: short stacking energy: -157.851 Base-Backbone interact. energy: -0.122 local terms energy: -163.887500 where: bonds (distance) C4'-P energy: -32.169 bonds (distance) P-C4' energy: -24.476 flat angles C4'-P-C4' energy: -31.750 flat angles P-C4'-P energy: -26.031 tors. eta vs tors. theta energy: -49.461 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -538.908801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.908801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.415544 (E_RNA) where: Base-Base interactions energy: -388.437 where: short stacking energy: -137.756 Base-Backbone interact. energy: -0.417 local terms energy: -150.560845 where: bonds (distance) C4'-P energy: -22.616 bonds (distance) P-C4' energy: -33.589 flat angles C4'-P-C4' energy: -28.883 flat angles P-C4'-P energy: -20.101 tors. eta vs tors. theta energy: -45.371 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: 1 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -533.694767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.694767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.396894 (E_RNA) where: Base-Base interactions energy: -393.854 where: short stacking energy: -144.192 Base-Backbone interact. energy: 0.519 local terms energy: -141.062582 where: bonds (distance) C4'-P energy: -22.882 bonds (distance) P-C4' energy: -26.254 flat angles C4'-P-C4' energy: -28.715 flat angles P-C4'-P energy: -19.957 tors. eta vs tors. theta energy: -43.256 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: 7, replica: 8 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -495.483213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.483213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.040346 (E_RNA) where: Base-Base interactions energy: -365.881 where: short stacking energy: -135.425 Base-Backbone interact. energy: 3.528 local terms energy: -140.687927 where: bonds (distance) C4'-P energy: -24.736 bonds (distance) P-C4' energy: -24.733 flat angles C4'-P-C4' energy: -25.596 flat angles P-C4'-P energy: -24.135 tors. eta vs tors. theta energy: -41.488 Dist. restrs. and SS energy: 7.557 (S_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: 58 Temperature: 1.250000 Total energy: -473.382973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.382973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.791606 (E_RNA) where: Base-Base interactions energy: -351.411 where: short stacking energy: -119.936 Base-Backbone interact. energy: -1.042 local terms energy: -125.338715 where: bonds (distance) C4'-P energy: -21.040 bonds (distance) P-C4' energy: -25.617 flat angles C4'-P-C4' energy: -26.720 flat angles P-C4'-P energy: -17.233 tors. eta vs tors. theta energy: -34.728 Dist. restrs. and SS energy: 4.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -461.198830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.198830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.857779 (E_RNA) where: Base-Base interactions energy: -351.971 where: short stacking energy: -129.576 Base-Backbone interact. energy: 3.825 local terms energy: -114.711528 where: bonds (distance) C4'-P energy: -22.206 bonds (distance) P-C4' energy: -23.961 flat angles C4'-P-C4' energy: -15.425 flat angles P-C4'-P energy: -12.147 tors. eta vs tors. theta energy: -40.972 Dist. restrs. and SS energy: 1.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -458.666302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.666302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.122321 (E_RNA) where: Base-Base interactions energy: -340.611 where: short stacking energy: -129.588 Base-Backbone interact. energy: 0.158 local terms energy: -120.669905 where: bonds (distance) C4'-P energy: -19.702 bonds (distance) P-C4' energy: -20.996 flat angles C4'-P-C4' energy: -24.679 flat angles P-C4'-P energy: -17.973 tors. eta vs tors. theta energy: -37.320 Dist. restrs. and SS energy: 2.456 (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: 10 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -597.946461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.946461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.183559 (E_RNA) where: Base-Base interactions energy: -431.845 where: short stacking energy: -168.970 Base-Backbone interact. energy: -0.004 local terms energy: -166.334376 where: bonds (distance) C4'-P energy: -28.927 bonds (distance) P-C4' energy: -29.010 flat angles C4'-P-C4' energy: -33.081 flat angles P-C4'-P energy: -23.845 tors. eta vs tors. theta energy: -51.471 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: 59 Temperature: 0.950000 Total energy: -590.054331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.054331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.369049 (E_RNA) where: Base-Base interactions energy: -418.459 where: short stacking energy: -158.036 Base-Backbone interact. energy: -0.001 local terms energy: -171.909306 where: bonds (distance) C4'-P energy: -29.298 bonds (distance) P-C4' energy: -32.319 flat angles C4'-P-C4' energy: -33.254 flat angles P-C4'-P energy: -28.170 tors. eta vs tors. theta energy: -48.869 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -591.614476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.614476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.656740 (E_RNA) where: Base-Base interactions energy: -427.594 where: short stacking energy: -162.354 Base-Backbone interact. energy: -0.007 local terms energy: -164.200930 where: bonds (distance) C4'-P energy: -25.696 bonds (distance) P-C4' energy: -29.466 flat angles C4'-P-C4' energy: -33.497 flat angles P-C4'-P energy: -24.554 tors. eta vs tors. theta energy: -50.988 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -560.991572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.991572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.310314 (E_RNA) where: Base-Base interactions energy: -410.298 where: short stacking energy: -157.274 Base-Backbone interact. energy: -0.011 local terms energy: -151.001077 where: bonds (distance) C4'-P energy: -26.949 bonds (distance) P-C4' energy: -29.529 flat angles C4'-P-C4' energy: -32.577 flat angles P-C4'-P energy: -17.439 tors. eta vs tors. theta energy: -44.508 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: 9 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -566.730476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.730476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.963678 (E_RNA) where: Base-Base interactions energy: -416.413 where: short stacking energy: -158.471 Base-Backbone interact. energy: -0.001 local terms energy: -150.549963 where: bonds (distance) C4'-P energy: -21.729 bonds (distance) P-C4' energy: -21.324 flat angles C4'-P-C4' energy: -33.430 flat angles P-C4'-P energy: -23.599 tors. eta vs tors. theta energy: -50.467 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: 1 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -523.657273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.657273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.502899 (E_RNA) where: Base-Base interactions energy: -383.078 where: short stacking energy: -141.358 Base-Backbone interact. energy: 1.154 local terms energy: -142.579633 where: bonds (distance) C4'-P energy: -25.253 bonds (distance) P-C4' energy: -27.473 flat angles C4'-P-C4' energy: -30.650 flat angles P-C4'-P energy: -17.848 tors. eta vs tors. theta energy: -41.355 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -490.422681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.422681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.106210 (E_RNA) where: Base-Base interactions energy: -354.610 where: short stacking energy: -131.735 Base-Backbone interact. energy: -0.725 local terms energy: -137.770659 where: bonds (distance) C4'-P energy: -27.637 bonds (distance) P-C4' energy: -26.871 flat angles C4'-P-C4' energy: -27.632 flat angles P-C4'-P energy: -15.931 tors. eta vs tors. theta energy: -39.700 Dist. restrs. and SS energy: 2.684 (S_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: 59 Temperature: 1.250000 Total energy: -481.428037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.428037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.440954 (E_RNA) where: Base-Base interactions energy: -348.809 where: short stacking energy: -131.602 Base-Backbone interact. energy: -0.104 local terms energy: -138.527781 where: bonds (distance) C4'-P energy: -28.142 bonds (distance) P-C4' energy: -27.751 flat angles C4'-P-C4' energy: -25.007 flat angles P-C4'-P energy: -19.290 tors. eta vs tors. theta energy: -38.338 Dist. restrs. and SS energy: 6.013 (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: 6 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -473.890105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.890105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.085541 (E_RNA) where: Base-Base interactions energy: -357.277 where: short stacking energy: -131.333 Base-Backbone interact. energy: 0.658 local terms energy: -119.466968 where: bonds (distance) C4'-P energy: -20.744 bonds (distance) P-C4' energy: -22.391 flat angles C4'-P-C4' energy: -25.322 flat angles P-C4'-P energy: -16.599 tors. eta vs tors. theta energy: -34.412 Dist. restrs. and SS energy: 2.195 (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: 4 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -447.981691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.981691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.760222 (E_RNA) where: Base-Base interactions energy: -335.013 where: short stacking energy: -122.027 Base-Backbone interact. energy: -0.187 local terms energy: -117.560932 where: bonds (distance) C4'-P energy: -27.472 bonds (distance) P-C4' energy: -22.733 flat angles C4'-P-C4' energy: -20.770 flat angles P-C4'-P energy: -12.453 tors. eta vs tors. theta energy: -34.132 Dist. restrs. and SS energy: 4.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -598.639293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.639293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.690706 (E_RNA) where: Base-Base interactions energy: -427.907 where: short stacking energy: -163.716 Base-Backbone interact. energy: -0.001 local terms energy: -170.783275 where: bonds (distance) C4'-P energy: -30.193 bonds (distance) P-C4' energy: -32.259 flat angles C4'-P-C4' energy: -31.498 flat angles P-C4'-P energy: -27.102 tors. eta vs tors. theta energy: -49.732 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -584.393662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.393662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.542469 (E_RNA) where: Base-Base interactions energy: -426.147 where: short stacking energy: -164.328 Base-Backbone interact. energy: -0.001 local terms energy: -158.394765 where: bonds (distance) C4'-P energy: -26.698 bonds (distance) P-C4' energy: -28.784 flat angles C4'-P-C4' energy: -28.753 flat angles P-C4'-P energy: -25.383 tors. eta vs tors. theta energy: -48.778 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -560.065816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.065816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.488207 (E_RNA) where: Base-Base interactions energy: -403.066 where: short stacking energy: -147.768 Base-Backbone interact. energy: -0.056 local terms energy: -157.366232 where: bonds (distance) C4'-P energy: -28.988 bonds (distance) P-C4' energy: -28.604 flat angles C4'-P-C4' energy: -33.261 flat angles P-C4'-P energy: -21.548 tors. eta vs tors. theta energy: -44.966 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: 4, replica: 3 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -576.229725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.229725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.608228 (E_RNA) where: Base-Base interactions energy: -416.441 where: short stacking energy: -158.273 Base-Backbone interact. energy: -0.003 local terms energy: -160.164624 where: bonds (distance) C4'-P energy: -28.455 bonds (distance) P-C4' energy: -27.065 flat angles C4'-P-C4' energy: -32.570 flat angles P-C4'-P energy: -22.802 tors. eta vs tors. theta energy: -49.274 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: 9 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -566.388089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.388089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.539220 (E_RNA) where: Base-Base interactions energy: -413.979 where: short stacking energy: -158.777 Base-Backbone interact. energy: -0.184 local terms energy: -152.376410 where: bonds (distance) C4'-P energy: -23.578 bonds (distance) P-C4' energy: -28.507 flat angles C4'-P-C4' energy: -32.202 flat angles P-C4'-P energy: -20.587 tors. eta vs tors. theta energy: -47.503 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: 6, replica: 1 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -516.575835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.575835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.225378 (E_RNA) where: Base-Base interactions energy: -403.786 where: short stacking energy: -144.960 Base-Backbone interact. energy: -0.022 local terms energy: -113.417034 where: bonds (distance) C4'-P energy: -20.943 bonds (distance) P-C4' energy: -6.138 flat angles C4'-P-C4' energy: -25.944 flat angles P-C4'-P energy: -20.263 tors. eta vs tors. theta energy: -40.128 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: 60 Temperature: 1.200000 Total energy: -496.199498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.199498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.171660 (E_RNA) where: Base-Base interactions energy: -363.421 where: short stacking energy: -136.297 Base-Backbone interact. energy: 1.097 local terms energy: -136.847820 where: bonds (distance) C4'-P energy: -24.061 bonds (distance) P-C4' energy: -22.272 flat angles C4'-P-C4' energy: -28.254 flat angles P-C4'-P energy: -19.801 tors. eta vs tors. theta energy: -42.459 Dist. restrs. and SS energy: 2.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -495.781828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.781828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.258916 (E_RNA) where: Base-Base interactions energy: -363.279 where: short stacking energy: -136.281 Base-Backbone interact. energy: 7.613 local terms energy: -143.592244 where: bonds (distance) C4'-P energy: -26.194 bonds (distance) P-C4' energy: -25.664 flat angles C4'-P-C4' energy: -30.071 flat angles P-C4'-P energy: -21.862 tors. eta vs tors. theta energy: -39.801 Dist. restrs. and SS energy: 3.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -467.432299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.432299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.237237 (E_RNA) where: Base-Base interactions energy: -346.824 where: short stacking energy: -128.350 Base-Backbone interact. energy: -0.464 local terms energy: -122.948985 where: bonds (distance) C4'-P energy: -21.482 bonds (distance) P-C4' energy: -17.411 flat angles C4'-P-C4' energy: -27.815 flat angles P-C4'-P energy: -22.545 tors. eta vs tors. theta energy: -33.696 Dist. restrs. and SS energy: 2.805 (S_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: 60 Temperature: 1.350000 Total energy: -468.094048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.094048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.322731 (E_RNA) where: Base-Base interactions energy: -343.197 where: short stacking energy: -119.807 Base-Backbone interact. energy: -0.574 local terms energy: -125.552380 where: bonds (distance) C4'-P energy: -28.574 bonds (distance) P-C4' energy: -13.130 flat angles C4'-P-C4' energy: -26.015 flat angles P-C4'-P energy: -22.093 tors. eta vs tors. theta energy: -35.742 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: 1, replica: 7 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -593.150129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.150129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.246763 (E_RNA) where: Base-Base interactions energy: -436.990 where: short stacking energy: -168.189 Base-Backbone interact. energy: -0.000 local terms energy: -156.256111 where: bonds (distance) C4'-P energy: -27.349 bonds (distance) P-C4' energy: -27.588 flat angles C4'-P-C4' energy: -29.449 flat angles P-C4'-P energy: -23.832 tors. eta vs tors. theta energy: -48.037 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: 2 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -563.555160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.555160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.731722 (E_RNA) where: Base-Base interactions energy: -409.792 where: short stacking energy: -152.696 Base-Backbone interact. energy: -0.076 local terms energy: -153.863310 where: bonds (distance) C4'-P energy: -32.839 bonds (distance) P-C4' energy: -22.710 flat angles C4'-P-C4' energy: -29.554 flat angles P-C4'-P energy: -24.838 tors. eta vs tors. theta energy: -43.922 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: 3, replica: 10 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -580.893733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.893733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.251012 (E_RNA) where: Base-Base interactions energy: -422.098 where: short stacking energy: -160.715 Base-Backbone interact. energy: -0.001 local terms energy: -159.151814 where: bonds (distance) C4'-P energy: -27.420 bonds (distance) P-C4' energy: -25.547 flat angles C4'-P-C4' energy: -32.018 flat angles P-C4'-P energy: -24.374 tors. eta vs tors. theta energy: -49.793 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: 9 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -565.867529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.867529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.157538 (E_RNA) where: Base-Base interactions energy: -411.011 where: short stacking energy: -161.315 Base-Backbone interact. energy: -0.073 local terms energy: -155.073291 where: bonds (distance) C4'-P energy: -25.425 bonds (distance) P-C4' energy: -30.479 flat angles C4'-P-C4' energy: -33.741 flat angles P-C4'-P energy: -14.933 tors. eta vs tors. theta energy: -50.495 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: 3 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -573.065103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.065103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.387567 (E_RNA) where: Base-Base interactions energy: -415.389 where: short stacking energy: -159.041 Base-Backbone interact. energy: 0.599 local terms energy: -158.596658 where: bonds (distance) C4'-P energy: -23.520 bonds (distance) P-C4' energy: -28.502 flat angles C4'-P-C4' energy: -34.431 flat angles P-C4'-P energy: -22.299 tors. eta vs tors. theta energy: -49.845 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: 5 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -514.066698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.066698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.989065 (E_RNA) where: Base-Base interactions energy: -381.757 where: short stacking energy: -135.359 Base-Backbone interact. energy: 0.329 local terms energy: -134.560701 where: bonds (distance) C4'-P energy: -27.295 bonds (distance) P-C4' energy: -23.944 flat angles C4'-P-C4' energy: -27.930 flat angles P-C4'-P energy: -13.050 tors. eta vs tors. theta energy: -42.342 Dist. restrs. and SS energy: 1.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -510.198300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.198300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.789531 (E_RNA) where: Base-Base interactions energy: -366.235 where: short stacking energy: -138.273 Base-Backbone interact. energy: 1.501 local terms energy: -147.055530 where: bonds (distance) C4'-P energy: -26.516 bonds (distance) P-C4' energy: -28.447 flat angles C4'-P-C4' energy: -30.716 flat angles P-C4'-P energy: -21.465 tors. eta vs tors. theta energy: -39.911 Dist. restrs. and SS energy: 1.591 (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: 8 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -486.658220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.658220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.944821 (E_RNA) where: Base-Base interactions energy: -364.534 where: short stacking energy: -135.644 Base-Backbone interact. energy: -0.716 local terms energy: -127.694891 where: bonds (distance) C4'-P energy: -22.889 bonds (distance) P-C4' energy: -22.546 flat angles C4'-P-C4' energy: -22.774 flat angles P-C4'-P energy: -15.360 tors. eta vs tors. theta energy: -44.126 Dist. restrs. and SS energy: 6.287 (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: 6 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -475.255923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.255923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.931003 (E_RNA) where: Base-Base interactions energy: -356.890 where: short stacking energy: -128.894 Base-Backbone interact. energy: 2.444 local terms energy: -122.484362 where: bonds (distance) C4'-P energy: -17.078 bonds (distance) P-C4' energy: -26.346 flat angles C4'-P-C4' energy: -21.699 flat angles P-C4'-P energy: -22.477 tors. eta vs tors. theta energy: -34.884 Dist. restrs. and SS energy: 1.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -453.978694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.978694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.730393 (E_RNA) where: Base-Base interactions energy: -332.415 where: short stacking energy: -120.583 Base-Backbone interact. energy: -0.655 local terms energy: -122.660811 where: bonds (distance) C4'-P energy: -19.942 bonds (distance) P-C4' energy: -19.176 flat angles C4'-P-C4' energy: -26.526 flat angles P-C4'-P energy: -18.126 tors. eta vs tors. theta energy: -38.892 Dist. restrs. and SS energy: 1.752 (S_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: 62 Temperature: 0.900000 Total energy: -586.666168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.666168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.840077 (E_RNA) where: Base-Base interactions energy: -432.980 where: short stacking energy: -166.747 Base-Backbone interact. energy: -0.001 local terms energy: -153.859061 where: bonds (distance) C4'-P energy: -20.599 bonds (distance) P-C4' energy: -27.884 flat angles C4'-P-C4' energy: -32.291 flat angles P-C4'-P energy: -23.553 tors. eta vs tors. theta energy: -49.531 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -570.968858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.968858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.263166 (E_RNA) where: Base-Base interactions energy: -406.313 where: short stacking energy: -151.069 Base-Backbone interact. energy: -0.007 local terms energy: -164.942595 where: bonds (distance) C4'-P energy: -28.010 bonds (distance) P-C4' energy: -32.037 flat angles C4'-P-C4' energy: -30.099 flat angles P-C4'-P energy: -27.872 tors. eta vs tors. theta energy: -46.924 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -565.313238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.313238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.734681 (E_RNA) where: Base-Base interactions energy: -412.072 where: short stacking energy: -163.943 Base-Backbone interact. energy: -0.044 local terms energy: -153.619027 where: bonds (distance) C4'-P energy: -27.681 bonds (distance) P-C4' energy: -25.148 flat angles C4'-P-C4' energy: -29.451 flat angles P-C4'-P energy: -22.584 tors. eta vs tors. theta energy: -48.756 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: 4, replica: 10 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -578.223246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.223246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.518893 (E_RNA) where: Base-Base interactions energy: -416.966 where: short stacking energy: -157.670 Base-Backbone interact. energy: -0.004 local terms energy: -161.548936 where: bonds (distance) C4'-P energy: -29.649 bonds (distance) P-C4' energy: -27.476 flat angles C4'-P-C4' energy: -29.258 flat angles P-C4'-P energy: -22.793 tors. eta vs tors. theta energy: -52.373 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -574.794728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.794728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.235161 (E_RNA) where: Base-Base interactions energy: -415.101 where: short stacking energy: -158.155 Base-Backbone interact. energy: -0.001 local terms energy: -160.133528 where: bonds (distance) C4'-P energy: -27.050 bonds (distance) P-C4' energy: -25.562 flat angles C4'-P-C4' energy: -34.482 flat angles P-C4'-P energy: -23.517 tors. eta vs tors. theta energy: -49.523 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -523.072849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.072849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.444332 (E_RNA) where: Base-Base interactions energy: -388.574 where: short stacking energy: -144.516 Base-Backbone interact. energy: -0.510 local terms energy: -134.359780 where: bonds (distance) C4'-P energy: -26.950 bonds (distance) P-C4' energy: -20.032 flat angles C4'-P-C4' energy: -24.487 flat angles P-C4'-P energy: -18.510 tors. eta vs tors. theta energy: -44.381 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: 1 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -503.954145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.954145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.051619 (E_RNA) where: Base-Base interactions energy: -367.854 where: short stacking energy: -132.397 Base-Backbone interact. energy: 0.040 local terms energy: -138.238448 where: bonds (distance) C4'-P energy: -18.037 bonds (distance) P-C4' energy: -29.250 flat angles C4'-P-C4' energy: -30.434 flat angles P-C4'-P energy: -16.241 tors. eta vs tors. theta energy: -44.276 Dist. restrs. and SS energy: 2.097 (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: 8 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -477.429273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.429273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.126568 (E_RNA) where: Base-Base interactions energy: -356.569 where: short stacking energy: -136.574 Base-Backbone interact. energy: -0.492 local terms energy: -123.066277 where: bonds (distance) C4'-P energy: -23.863 bonds (distance) P-C4' energy: -20.570 flat angles C4'-P-C4' energy: -21.754 flat angles P-C4'-P energy: -21.684 tors. eta vs tors. theta energy: -35.197 Dist. restrs. and SS energy: 2.697 (S_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: 62 Temperature: 1.300000 Total energy: -469.068815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.068815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.908562 (E_RNA) where: Base-Base interactions energy: -360.589 where: short stacking energy: -132.657 Base-Backbone interact. energy: 0.925 local terms energy: -115.244709 where: bonds (distance) C4'-P energy: -14.456 bonds (distance) P-C4' energy: -23.415 flat angles C4'-P-C4' energy: -26.248 flat angles P-C4'-P energy: -16.875 tors. eta vs tors. theta energy: -34.251 Dist. restrs. and SS energy: 5.840 (S_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: 62 Temperature: 1.350000 Total energy: -455.589213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.589213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.604416 (E_RNA) where: Base-Base interactions energy: -339.327 where: short stacking energy: -122.045 Base-Backbone interact. energy: -0.543 local terms energy: -120.733816 where: bonds (distance) C4'-P energy: -23.640 bonds (distance) P-C4' energy: -13.229 flat angles C4'-P-C4' energy: -28.679 flat angles P-C4'-P energy: -16.210 tors. eta vs tors. theta energy: -38.976 Dist. restrs. and SS energy: 5.015 (S_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: 63 Temperature: 0.900000 Total energy: -587.109439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.109439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.226703 (E_RNA) where: Base-Base interactions energy: -420.238 where: short stacking energy: -160.614 Base-Backbone interact. energy: -0.042 local terms energy: -166.946637 where: bonds (distance) C4'-P energy: -27.332 bonds (distance) P-C4' energy: -33.130 flat angles C4'-P-C4' energy: -32.522 flat angles P-C4'-P energy: -24.263 tors. eta vs tors. theta energy: -49.700 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: 9 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -584.992917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.992917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.238630 (E_RNA) where: Base-Base interactions energy: -426.367 where: short stacking energy: -164.131 Base-Backbone interact. energy: -0.009 local terms energy: -158.862770 where: bonds (distance) C4'-P energy: -27.389 bonds (distance) P-C4' energy: -30.421 flat angles C4'-P-C4' energy: -27.626 flat angles P-C4'-P energy: -23.718 tors. eta vs tors. theta energy: -49.710 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: 3, replica: 2 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -563.220827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.220827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.411352 (E_RNA) where: Base-Base interactions energy: -420.138 where: short stacking energy: -150.489 Base-Backbone interact. energy: -0.638 local terms energy: -142.635329 where: bonds (distance) C4'-P energy: -21.671 bonds (distance) P-C4' energy: -22.539 flat angles C4'-P-C4' energy: -29.823 flat angles P-C4'-P energy: -19.983 tors. eta vs tors. theta energy: -48.619 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: 3 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -582.530643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.530643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.768022 (E_RNA) where: Base-Base interactions energy: -412.205 where: short stacking energy: -163.792 Base-Backbone interact. energy: -0.005 local terms energy: -170.558785 where: bonds (distance) C4'-P energy: -25.236 bonds (distance) P-C4' energy: -33.494 flat angles C4'-P-C4' energy: -31.934 flat angles P-C4'-P energy: -27.444 tors. eta vs tors. theta energy: -52.451 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: 10 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -565.094843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.094843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.341549 (E_RNA) where: Base-Base interactions energy: -416.915 where: short stacking energy: -161.766 Base-Backbone interact. energy: -0.241 local terms energy: -148.185476 where: bonds (distance) C4'-P energy: -20.095 bonds (distance) P-C4' energy: -25.780 flat angles C4'-P-C4' energy: -30.611 flat angles P-C4'-P energy: -23.042 tors. eta vs tors. theta energy: -48.658 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: 5 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -525.266637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.266637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.434019 (E_RNA) where: Base-Base interactions energy: -390.508 where: short stacking energy: -145.342 Base-Backbone interact. energy: -0.342 local terms energy: -136.141791 where: bonds (distance) C4'-P energy: -23.491 bonds (distance) P-C4' energy: -28.788 flat angles C4'-P-C4' energy: -24.371 flat angles P-C4'-P energy: -14.994 tors. eta vs tors. theta energy: -44.497 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.558 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -494.817135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.817135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.142909 (E_RNA) where: Base-Base interactions energy: -376.708 where: short stacking energy: -147.976 Base-Backbone interact. energy: -0.131 local terms energy: -120.304387 where: bonds (distance) C4'-P energy: -25.858 bonds (distance) P-C4' energy: -17.260 flat angles C4'-P-C4' energy: -26.650 flat angles P-C4'-P energy: -12.816 tors. eta vs tors. theta energy: -37.720 Dist. restrs. and SS energy: 2.326 (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: 6 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -486.878659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.878659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.653464 (E_RNA) where: Base-Base interactions energy: -356.111 where: short stacking energy: -126.883 Base-Backbone interact. energy: 2.489 local terms energy: -137.031527 where: bonds (distance) C4'-P energy: -28.837 bonds (distance) P-C4' energy: -28.938 flat angles C4'-P-C4' energy: -20.650 flat angles P-C4'-P energy: -21.905 tors. eta vs tors. theta energy: -36.702 Dist. restrs. and SS energy: 3.775 (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: 8 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -486.616362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.616362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.527090 (E_RNA) where: Base-Base interactions energy: -350.529 where: short stacking energy: -127.132 Base-Backbone interact. energy: -0.035 local terms energy: -138.962831 where: bonds (distance) C4'-P energy: -23.272 bonds (distance) P-C4' energy: -24.575 flat angles C4'-P-C4' energy: -30.135 flat angles P-C4'-P energy: -20.418 tors. eta vs tors. theta energy: -40.563 Dist. restrs. and SS energy: 2.911 (S_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: 63 Temperature: 1.350000 Total energy: -429.021254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.021254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.858669 (E_RNA) where: Base-Base interactions energy: -314.443 where: short stacking energy: -113.150 Base-Backbone interact. energy: 0.779 local terms energy: -120.194051 where: bonds (distance) C4'-P energy: -23.718 bonds (distance) P-C4' energy: -19.651 flat angles C4'-P-C4' energy: -23.253 flat angles P-C4'-P energy: -19.528 tors. eta vs tors. theta energy: -34.043 Dist. restrs. and SS energy: 4.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -590.874554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.874554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.059771 (E_RNA) where: Base-Base interactions energy: -430.535 where: short stacking energy: -164.569 Base-Backbone interact. energy: -0.001 local terms energy: -160.524160 where: bonds (distance) C4'-P energy: -29.993 bonds (distance) P-C4' energy: -23.436 flat angles C4'-P-C4' energy: -30.753 flat angles P-C4'-P energy: -26.015 tors. eta vs tors. theta energy: -50.328 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: 9 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -585.974525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.974525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.293141 (E_RNA) where: Base-Base interactions energy: -420.980 where: short stacking energy: -163.339 Base-Backbone interact. energy: -0.037 local terms energy: -165.276122 where: bonds (distance) C4'-P energy: -29.022 bonds (distance) P-C4' energy: -31.569 flat angles C4'-P-C4' energy: -29.514 flat angles P-C4'-P energy: -23.797 tors. eta vs tors. theta energy: -51.374 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: 3, replica: 3 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -580.685340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.685340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.945038 (E_RNA) where: Base-Base interactions energy: -426.863 where: short stacking energy: -157.381 Base-Backbone interact. energy: -0.001 local terms energy: -154.081780 where: bonds (distance) C4'-P energy: -25.868 bonds (distance) P-C4' energy: -17.671 flat angles C4'-P-C4' energy: -34.352 flat angles P-C4'-P energy: -25.967 tors. eta vs tors. theta energy: -50.224 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -557.291181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.291181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.629667 (E_RNA) where: Base-Base interactions energy: -399.134 where: short stacking energy: -150.628 Base-Backbone interact. energy: -0.332 local terms energy: -158.162776 where: bonds (distance) C4'-P energy: -19.469 bonds (distance) P-C4' energy: -33.108 flat angles C4'-P-C4' energy: -34.625 flat angles P-C4'-P energy: -22.366 tors. eta vs tors. theta energy: -48.596 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: 5, replica: 10 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -552.901608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.901608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.165911 (E_RNA) where: Base-Base interactions energy: -406.047 where: short stacking energy: -146.722 Base-Backbone interact. energy: -0.001 local terms energy: -147.118039 where: bonds (distance) C4'-P energy: -25.234 bonds (distance) P-C4' energy: -22.082 flat angles C4'-P-C4' energy: -30.590 flat angles P-C4'-P energy: -23.552 tors. eta vs tors. theta energy: -45.660 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -525.826069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.826069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.386904 (E_RNA) where: Base-Base interactions energy: -378.003 where: short stacking energy: -136.477 Base-Backbone interact. energy: -0.303 local terms energy: -148.080980 where: bonds (distance) C4'-P energy: -24.285 bonds (distance) P-C4' energy: -24.658 flat angles C4'-P-C4' energy: -33.710 flat angles P-C4'-P energy: -22.383 tors. eta vs tors. theta energy: -43.044 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -497.533619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.533619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.702969 (E_RNA) where: Base-Base interactions energy: -370.068 where: short stacking energy: -132.681 Base-Backbone interact. energy: -0.896 local terms energy: -128.738734 where: bonds (distance) C4'-P energy: -17.399 bonds (distance) P-C4' energy: -25.587 flat angles C4'-P-C4' energy: -27.117 flat angles P-C4'-P energy: -22.113 tors. eta vs tors. theta energy: -36.524 Dist. restrs. and SS energy: 2.169 (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: 1 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -497.941804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.941804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.100600 (E_RNA) where: Base-Base interactions energy: -367.216 where: short stacking energy: -141.096 Base-Backbone interact. energy: -0.095 local terms energy: -132.788912 where: bonds (distance) C4'-P energy: -28.303 bonds (distance) P-C4' energy: -23.262 flat angles C4'-P-C4' energy: -26.102 flat angles P-C4'-P energy: -14.276 tors. eta vs tors. theta energy: -40.845 Dist. restrs. and SS energy: 2.159 (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: 4 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -447.371521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.371521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.329274 (E_RNA) where: Base-Base interactions energy: -330.178 where: short stacking energy: -125.727 Base-Backbone interact. energy: -1.240 local terms energy: -118.910768 where: bonds (distance) C4'-P energy: -29.120 bonds (distance) P-C4' energy: -11.216 flat angles C4'-P-C4' energy: -27.758 flat angles P-C4'-P energy: -17.274 tors. eta vs tors. theta energy: -33.543 Dist. restrs. and SS energy: 2.958 (S_DIST_RNA) chem. 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: -458.992257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.992257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.843696 (E_RNA) where: Base-Base interactions energy: -341.265 where: short stacking energy: -122.160 Base-Backbone interact. energy: -0.389 local terms energy: -121.189817 where: bonds (distance) C4'-P energy: -17.447 bonds (distance) P-C4' energy: -19.121 flat angles C4'-P-C4' energy: -29.950 flat angles P-C4'-P energy: -16.503 tors. eta vs tors. theta energy: -38.168 Dist. restrs. and SS energy: 3.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -585.640951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.640951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.727146 (E_RNA) where: Base-Base interactions energy: -412.958 where: short stacking energy: -158.620 Base-Backbone interact. energy: -0.000 local terms energy: -172.768792 where: bonds (distance) C4'-P energy: -29.897 bonds (distance) P-C4' energy: -32.908 flat angles C4'-P-C4' energy: -35.074 flat angles P-C4'-P energy: -23.789 tors. eta vs tors. theta energy: -51.101 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: 2, replica: 3 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -584.855303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.855303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.982765 (E_RNA) where: Base-Base interactions energy: -422.733 where: short stacking energy: -164.016 Base-Backbone interact. energy: 0.205 local terms energy: -162.455108 where: bonds (distance) C4'-P energy: -28.157 bonds (distance) P-C4' energy: -28.211 flat angles C4'-P-C4' energy: -31.894 flat angles P-C4'-P energy: -24.738 tors. eta vs tors. theta energy: -49.454 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: 9 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -581.261271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.261271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.370444 (E_RNA) where: Base-Base interactions energy: -419.657 where: short stacking energy: -157.936 Base-Backbone interact. energy: -0.001 local terms energy: -161.712531 where: bonds (distance) C4'-P energy: -24.223 bonds (distance) P-C4' energy: -31.393 flat angles C4'-P-C4' energy: -32.100 flat angles P-C4'-P energy: -22.227 tors. eta vs tors. theta energy: -51.770 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: 65 Temperature: 1.050000 Total energy: -568.648007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.648007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.127709 (E_RNA) where: Base-Base interactions energy: -412.969 where: short stacking energy: -159.808 Base-Backbone interact. energy: -0.298 local terms energy: -155.859772 where: bonds (distance) C4'-P energy: -20.662 bonds (distance) P-C4' energy: -28.127 flat angles C4'-P-C4' energy: -33.023 flat angles P-C4'-P energy: -24.211 tors. eta vs tors. theta energy: -49.837 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -541.619038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.619038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.777286 (E_RNA) where: Base-Base interactions energy: -398.514 where: short stacking energy: -149.283 Base-Backbone interact. energy: -0.003 local terms energy: -143.260104 where: bonds (distance) C4'-P energy: -28.706 bonds (distance) P-C4' energy: -23.684 flat angles C4'-P-C4' energy: -27.520 flat angles P-C4'-P energy: -19.930 tors. eta vs tors. theta energy: -43.421 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -495.835175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.835175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.414578 (E_RNA) where: Base-Base interactions energy: -364.963 where: short stacking energy: -134.520 Base-Backbone interact. energy: 0.108 local terms energy: -132.559152 where: bonds (distance) C4'-P energy: -28.921 bonds (distance) P-C4' energy: -20.834 flat angles C4'-P-C4' energy: -25.881 flat angles P-C4'-P energy: -19.151 tors. eta vs tors. theta energy: -37.771 Dist. restrs. and SS energy: 1.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -532.191230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.191230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.471357 (E_RNA) where: Base-Base interactions energy: -383.802 where: short stacking energy: -146.462 Base-Backbone interact. energy: -0.366 local terms energy: -148.303450 where: bonds (distance) C4'-P energy: -25.990 bonds (distance) P-C4' energy: -25.488 flat angles C4'-P-C4' energy: -31.756 flat angles P-C4'-P energy: -21.007 tors. eta vs tors. theta energy: -44.062 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: 1 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -485.714892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.714892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.772682 (E_RNA) where: Base-Base interactions energy: -370.880 where: short stacking energy: -138.097 Base-Backbone interact. energy: 0.113 local terms energy: -117.005168 where: bonds (distance) C4'-P energy: -25.916 bonds (distance) P-C4' energy: -24.611 flat angles C4'-P-C4' energy: -21.566 flat angles P-C4'-P energy: -9.628 tors. eta vs tors. theta energy: -35.284 Dist. restrs. and SS energy: 2.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -460.038270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.038270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.263909 (E_RNA) where: Base-Base interactions energy: -343.066 where: short stacking energy: -118.437 Base-Backbone interact. energy: 1.967 local terms energy: -123.165459 where: bonds (distance) C4'-P energy: -21.500 bonds (distance) P-C4' energy: -20.261 flat angles C4'-P-C4' energy: -27.462 flat angles P-C4'-P energy: -19.829 tors. eta vs tors. theta energy: -34.114 Dist. restrs. and SS energy: 4.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -462.266618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.266618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.460521 (E_RNA) where: Base-Base interactions energy: -348.815 where: short stacking energy: -131.640 Base-Backbone interact. energy: -0.241 local terms energy: -118.404093 where: bonds (distance) C4'-P energy: -12.733 bonds (distance) P-C4' energy: -22.147 flat angles C4'-P-C4' energy: -20.444 flat angles P-C4'-P energy: -23.276 tors. eta vs tors. theta energy: -39.805 Dist. restrs. and SS energy: 5.194 (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: 7 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -584.229216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.229216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.332369 (E_RNA) where: Base-Base interactions energy: -426.533 where: short stacking energy: -160.513 Base-Backbone interact. energy: -0.001 local terms energy: -157.798341 where: bonds (distance) C4'-P energy: -24.633 bonds (distance) P-C4' energy: -26.365 flat angles C4'-P-C4' energy: -34.434 flat angles P-C4'-P energy: -22.339 tors. eta vs tors. theta energy: -50.026 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: 3 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -584.966393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.966393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.136724 (E_RNA) where: Base-Base interactions energy: -419.584 where: short stacking energy: -163.994 Base-Backbone interact. energy: -0.002 local terms energy: -165.550316 where: bonds (distance) C4'-P energy: -28.351 bonds (distance) P-C4' energy: -29.020 flat angles C4'-P-C4' energy: -32.689 flat angles P-C4'-P energy: -23.764 tors. eta vs tors. theta energy: -51.727 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: 10 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -575.411969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.411969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.591230 (E_RNA) where: Base-Base interactions energy: -419.248 where: short stacking energy: -157.487 Base-Backbone interact. energy: -0.003 local terms energy: -156.339687 where: bonds (distance) C4'-P energy: -27.143 bonds (distance) P-C4' energy: -30.242 flat angles C4'-P-C4' energy: -27.995 flat angles P-C4'-P energy: -23.062 tors. eta vs tors. theta energy: -47.898 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: 4, replica: 9 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -571.478166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.478166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.696434 (E_RNA) where: Base-Base interactions energy: -422.353 where: short stacking energy: -164.910 Base-Backbone interact. energy: -0.002 local terms energy: -149.341352 where: bonds (distance) C4'-P energy: -27.127 bonds (distance) P-C4' energy: -22.053 flat angles C4'-P-C4' energy: -28.953 flat angles P-C4'-P energy: -23.045 tors. eta vs tors. theta energy: -48.163 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: 5, replica: 2 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -548.275267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.275267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.434902 (E_RNA) where: Base-Base interactions energy: -400.466 where: short stacking energy: -149.243 Base-Backbone interact. energy: -0.084 local terms energy: -147.884944 where: bonds (distance) C4'-P energy: -22.224 bonds (distance) P-C4' energy: -26.073 flat angles C4'-P-C4' energy: -29.291 flat angles P-C4'-P energy: -24.993 tors. eta vs tors. theta energy: -45.304 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: 6, replica: 6 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -496.965875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.965875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.965758 (E_RNA) where: Base-Base interactions energy: -368.093 where: short stacking energy: -136.778 Base-Backbone interact. energy: 1.306 local terms energy: -131.178780 where: bonds (distance) C4'-P energy: -20.661 bonds (distance) P-C4' energy: -21.703 flat angles C4'-P-C4' energy: -29.044 flat angles P-C4'-P energy: -22.260 tors. eta vs tors. theta energy: -37.510 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -523.792272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.792272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.155761 (E_RNA) where: Base-Base interactions energy: -377.155 where: short stacking energy: -140.593 Base-Backbone interact. energy: -0.497 local terms energy: -146.503169 where: bonds (distance) C4'-P energy: -19.799 bonds (distance) P-C4' energy: -29.635 flat angles C4'-P-C4' energy: -32.658 flat angles P-C4'-P energy: -21.936 tors. eta vs tors. theta energy: -42.476 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: 8, replica: 1 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -473.430907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.430907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.152559 (E_RNA) where: Base-Base interactions energy: -358.318 where: short stacking energy: -130.640 Base-Backbone interact. energy: -0.071 local terms energy: -116.763571 where: bonds (distance) C4'-P energy: -21.346 bonds (distance) P-C4' energy: -25.356 flat angles C4'-P-C4' energy: -25.549 flat angles P-C4'-P energy: -10.455 tors. eta vs tors. theta energy: -34.058 Dist. restrs. and SS energy: 1.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -472.713907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.713907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.436502 (E_RNA) where: Base-Base interactions energy: -357.620 where: short stacking energy: -124.105 Base-Backbone interact. energy: 0.291 local terms energy: -120.107726 where: bonds (distance) C4'-P energy: -21.755 bonds (distance) P-C4' energy: -19.791 flat angles C4'-P-C4' energy: -22.790 flat angles P-C4'-P energy: -19.116 tors. eta vs tors. theta energy: -36.655 Dist. restrs. and SS energy: 4.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -458.528193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.528193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.068088 (E_RNA) where: Base-Base interactions energy: -334.362 where: short stacking energy: -117.099 Base-Backbone interact. energy: -0.409 local terms energy: -127.297286 where: bonds (distance) C4'-P energy: -28.185 bonds (distance) P-C4' energy: -17.725 flat angles C4'-P-C4' energy: -27.164 flat angles P-C4'-P energy: -14.012 tors. eta vs tors. theta energy: -40.211 Dist. restrs. and SS energy: 3.540 (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: 7 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -586.687603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.687603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.867395 (E_RNA) where: Base-Base interactions energy: -423.689 where: short stacking energy: -165.479 Base-Backbone interact. energy: -0.002 local terms energy: -163.176992 where: bonds (distance) C4'-P energy: -21.059 bonds (distance) P-C4' energy: -30.540 flat angles C4'-P-C4' energy: -33.067 flat angles P-C4'-P energy: -26.578 tors. eta vs tors. theta energy: -51.934 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: 2, replica: 3 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -595.047270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.047270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.473368 (E_RNA) where: Base-Base interactions energy: -426.354 where: short stacking energy: -161.018 Base-Backbone interact. energy: -0.289 local terms energy: -168.830248 where: bonds (distance) C4'-P energy: -27.871 bonds (distance) P-C4' energy: -29.487 flat angles C4'-P-C4' energy: -31.685 flat angles P-C4'-P energy: -29.115 tors. eta vs tors. theta energy: -50.671 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -575.930013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.930013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.245091 (E_RNA) where: Base-Base interactions energy: -412.930 where: short stacking energy: -161.340 Base-Backbone interact. energy: -0.280 local terms energy: -163.035481 where: bonds (distance) C4'-P energy: -26.858 bonds (distance) P-C4' energy: -30.221 flat angles C4'-P-C4' energy: -34.375 flat angles P-C4'-P energy: -20.642 tors. eta vs tors. theta energy: -50.939 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -567.494943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.494943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.613442 (E_RNA) where: Base-Base interactions energy: -413.794 where: short stacking energy: -158.329 Base-Backbone interact. energy: -0.007 local terms energy: -153.812654 where: bonds (distance) C4'-P energy: -25.684 bonds (distance) P-C4' energy: -23.524 flat angles C4'-P-C4' energy: -31.969 flat angles P-C4'-P energy: -23.066 tors. eta vs tors. theta energy: -49.570 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: 2 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -561.519628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.519628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.738613 (E_RNA) where: Base-Base interactions energy: -417.684 where: short stacking energy: -163.125 Base-Backbone interact. energy: 0.570 local terms energy: -144.623895 where: bonds (distance) C4'-P energy: -20.362 bonds (distance) P-C4' energy: -28.346 flat angles C4'-P-C4' energy: -23.925 flat angles P-C4'-P energy: -24.142 tors. eta vs tors. theta energy: -47.849 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: 5 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -534.280212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.280212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.660874 (E_RNA) where: Base-Base interactions energy: -398.399 where: short stacking energy: -149.221 Base-Backbone interact. energy: -0.564 local terms energy: -135.817437 where: bonds (distance) C4'-P energy: -23.807 bonds (distance) P-C4' energy: -17.959 flat angles C4'-P-C4' energy: -25.837 flat angles P-C4'-P energy: -22.538 tors. eta vs tors. theta energy: -45.677 Dist. restrs. and SS energy: 0.381 (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: 6 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -484.465681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.465681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.305397 (E_RNA) where: Base-Base interactions energy: -355.541 where: short stacking energy: -128.769 Base-Backbone interact. energy: -0.238 local terms energy: -130.526417 where: bonds (distance) C4'-P energy: -19.432 bonds (distance) P-C4' energy: -26.376 flat angles C4'-P-C4' energy: -29.964 flat angles P-C4'-P energy: -17.592 tors. eta vs tors. theta energy: -37.162 Dist. restrs. and SS energy: 1.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -463.193000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.193000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.423111 (E_RNA) where: Base-Base interactions energy: -357.774 where: short stacking energy: -124.551 Base-Backbone interact. energy: -1.433 local terms energy: -110.216021 where: bonds (distance) C4'-P energy: -21.382 bonds (distance) P-C4' energy: -20.398 flat angles C4'-P-C4' energy: -20.436 flat angles P-C4'-P energy: -13.225 tors. eta vs tors. theta energy: -34.774 Dist. restrs. and SS energy: 6.230 (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: 1 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -481.549804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.549804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.106960 (E_RNA) where: Base-Base interactions energy: -355.734 where: short stacking energy: -140.087 Base-Backbone interact. energy: -0.228 local terms energy: -129.144677 where: bonds (distance) C4'-P energy: -22.819 bonds (distance) P-C4' energy: -17.182 flat angles C4'-P-C4' energy: -32.566 flat angles P-C4'-P energy: -17.743 tors. eta vs tors. theta energy: -38.835 Dist. restrs. and SS energy: 3.557 (S_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: 67 Temperature: 1.350000 Total energy: -458.708458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.708458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.881109 (E_RNA) where: Base-Base interactions energy: -344.831 where: short stacking energy: -118.581 Base-Backbone interact. energy: -0.138 local terms energy: -118.912749 where: bonds (distance) C4'-P energy: -19.994 bonds (distance) P-C4' energy: -21.706 flat angles C4'-P-C4' energy: -24.056 flat angles P-C4'-P energy: -15.680 tors. eta vs tors. theta energy: -37.477 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: 1, replica: 7 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -591.376455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.376455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.481115 (E_RNA) where: Base-Base interactions energy: -424.475 where: short stacking energy: -164.282 Base-Backbone interact. energy: -0.002 local terms energy: -167.004383 where: bonds (distance) C4'-P energy: -25.903 bonds (distance) P-C4' energy: -31.512 flat angles C4'-P-C4' energy: -32.396 flat angles P-C4'-P energy: -26.414 tors. eta vs tors. theta energy: -50.779 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: 3 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -587.536997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.536997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.108061 (E_RNA) where: Base-Base interactions energy: -420.478 where: short stacking energy: -161.707 Base-Backbone interact. energy: -0.002 local terms energy: -167.628568 where: bonds (distance) C4'-P energy: -32.950 bonds (distance) P-C4' energy: -24.482 flat angles C4'-P-C4' energy: -35.434 flat angles P-C4'-P energy: -25.080 tors. eta vs tors. theta energy: -49.682 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -573.497230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.497230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.634178 (E_RNA) where: Base-Base interactions energy: -420.349 where: short stacking energy: -161.999 Base-Backbone interact. energy: -0.006 local terms energy: -153.279336 where: bonds (distance) C4'-P energy: -21.469 bonds (distance) P-C4' energy: -29.592 flat angles C4'-P-C4' energy: -26.988 flat angles P-C4'-P energy: -24.603 tors. eta vs tors. theta energy: -50.628 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: 10 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -577.840154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.840154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.167912 (E_RNA) where: Base-Base interactions energy: -414.743 where: short stacking energy: -159.128 Base-Backbone interact. energy: -0.285 local terms energy: -163.139906 where: bonds (distance) C4'-P energy: -25.220 bonds (distance) P-C4' energy: -28.192 flat angles C4'-P-C4' energy: -35.579 flat angles P-C4'-P energy: -23.222 tors. eta vs tors. theta energy: -50.927 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: 5 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -542.806858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.806858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.061276 (E_RNA) where: Base-Base interactions energy: -403.087 where: short stacking energy: -151.060 Base-Backbone interact. energy: -0.258 local terms energy: -139.716193 where: bonds (distance) C4'-P energy: -29.003 bonds (distance) P-C4' energy: -25.954 flat angles C4'-P-C4' energy: -21.467 flat angles P-C4'-P energy: -18.241 tors. eta vs tors. theta energy: -45.050 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -559.947761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.947761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.106732 (E_RNA) where: Base-Base interactions energy: -410.952 where: short stacking energy: -162.661 Base-Backbone interact. energy: -0.005 local terms energy: -149.149699 where: bonds (distance) C4'-P energy: -24.818 bonds (distance) P-C4' energy: -21.296 flat angles C4'-P-C4' energy: -30.226 flat angles P-C4'-P energy: -21.898 tors. eta vs tors. theta energy: -50.912 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -479.998837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.998837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.003702 (E_RNA) where: Base-Base interactions energy: -365.206 where: short stacking energy: -133.829 Base-Backbone interact. energy: 0.324 local terms energy: -120.120983 where: bonds (distance) C4'-P energy: -23.723 bonds (distance) P-C4' energy: -26.535 flat angles C4'-P-C4' energy: -15.582 flat angles P-C4'-P energy: -17.052 tors. eta vs tors. theta energy: -37.230 Dist. restrs. and SS energy: 5.005 (S_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: 68 Temperature: 1.250000 Total energy: -490.844573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.844573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.113978 (E_RNA) where: Base-Base interactions energy: -358.275 where: short stacking energy: -127.649 Base-Backbone interact. energy: 0.523 local terms energy: -134.361751 where: bonds (distance) C4'-P energy: -16.970 bonds (distance) P-C4' energy: -28.864 flat angles C4'-P-C4' energy: -30.329 flat angles P-C4'-P energy: -23.261 tors. eta vs tors. theta energy: -34.938 Dist. restrs. and SS energy: 1.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -467.837055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.837055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.664813 (E_RNA) where: Base-Base interactions energy: -352.899 where: short stacking energy: -128.302 Base-Backbone interact. energy: -0.564 local terms energy: -115.201881 where: bonds (distance) C4'-P energy: -19.544 bonds (distance) P-C4' energy: -16.493 flat angles C4'-P-C4' energy: -21.271 flat angles P-C4'-P energy: -19.601 tors. eta vs tors. theta energy: -38.294 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: 10, replica: 1 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -472.348463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.348463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.275958 (E_RNA) where: Base-Base interactions energy: -347.908 where: short stacking energy: -130.890 Base-Backbone interact. energy: -0.569 local terms energy: -125.799008 where: bonds (distance) C4'-P energy: -23.461 bonds (distance) P-C4' energy: -24.998 flat angles C4'-P-C4' energy: -28.359 flat angles P-C4'-P energy: -10.755 tors. eta vs tors. theta energy: -38.226 Dist. restrs. and SS energy: 1.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -599.163884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.163884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.419435 (E_RNA) where: Base-Base interactions energy: -425.112 where: short stacking energy: -164.106 Base-Backbone interact. energy: -0.005 local terms energy: -174.302118 where: bonds (distance) C4'-P energy: -27.900 bonds (distance) P-C4' energy: -32.278 flat angles C4'-P-C4' energy: -34.717 flat angles P-C4'-P energy: -28.008 tors. eta vs tors. theta energy: -51.399 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -578.156670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.156670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.267120 (E_RNA) where: Base-Base interactions energy: -411.336 where: short stacking energy: -157.573 Base-Backbone interact. energy: -0.001 local terms energy: -166.929566 where: bonds (distance) C4'-P energy: -27.943 bonds (distance) P-C4' energy: -27.815 flat angles C4'-P-C4' energy: -33.733 flat angles P-C4'-P energy: -25.288 tors. eta vs tors. theta energy: -52.151 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: 3 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -572.382005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.382005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.575606 (E_RNA) where: Base-Base interactions energy: -416.128 where: short stacking energy: -156.978 Base-Backbone interact. energy: -0.007 local terms energy: -156.440842 where: bonds (distance) C4'-P energy: -23.399 bonds (distance) P-C4' energy: -26.365 flat angles C4'-P-C4' energy: -30.021 flat angles P-C4'-P energy: -24.842 tors. eta vs tors. theta energy: -51.815 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: 4, replica: 5 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -556.275560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.275560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.664815 (E_RNA) where: Base-Base interactions energy: -404.829 where: short stacking energy: -152.942 Base-Backbone interact. energy: 0.501 local terms energy: -152.336739 where: bonds (distance) C4'-P energy: -29.994 bonds (distance) P-C4' energy: -31.435 flat angles C4'-P-C4' energy: -26.603 flat angles P-C4'-P energy: -19.212 tors. eta vs tors. theta energy: -45.092 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -571.010727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.010727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.575830 (E_RNA) where: Base-Base interactions energy: -414.227 where: short stacking energy: -158.272 Base-Backbone interact. energy: -0.001 local terms energy: -157.348187 where: bonds (distance) C4'-P energy: -21.755 bonds (distance) P-C4' energy: -30.744 flat angles C4'-P-C4' energy: -32.026 flat angles P-C4'-P energy: -24.615 tors. eta vs tors. theta energy: -48.209 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: 6, replica: 2 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -546.653894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.653894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.774719 (E_RNA) where: Base-Base interactions energy: -403.572 where: short stacking energy: -150.852 Base-Backbone interact. energy: -0.003 local terms energy: -143.200132 where: bonds (distance) C4'-P energy: -21.987 bonds (distance) P-C4' energy: -27.315 flat angles C4'-P-C4' energy: -28.769 flat angles P-C4'-P energy: -17.557 tors. eta vs tors. theta energy: -47.572 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -501.967441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.967441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.624209 (E_RNA) where: Base-Base interactions energy: -363.821 where: short stacking energy: -135.103 Base-Backbone interact. energy: -0.575 local terms energy: -144.228197 where: bonds (distance) C4'-P energy: -29.501 bonds (distance) P-C4' energy: -25.386 flat angles C4'-P-C4' energy: -27.141 flat angles P-C4'-P energy: -21.083 tors. eta vs tors. theta energy: -41.117 Dist. restrs. and SS energy: 6.657 (S_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: 69 Temperature: 1.250000 Total energy: -460.408791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.408791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.967479 (E_RNA) where: Base-Base interactions energy: -340.977 where: short stacking energy: -122.117 Base-Backbone interact. energy: 0.322 local terms energy: -123.312054 where: bonds (distance) C4'-P energy: -7.671 bonds (distance) P-C4' energy: -25.489 flat angles C4'-P-C4' energy: -32.282 flat angles P-C4'-P energy: -18.787 tors. eta vs tors. theta energy: -39.084 Dist. restrs. and SS energy: 3.559 (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: 6 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -459.621816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.621816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.063680 (E_RNA) where: Base-Base interactions energy: -345.326 where: short stacking energy: -132.552 Base-Backbone interact. energy: 0.182 local terms energy: -121.919309 where: bonds (distance) C4'-P energy: -19.102 bonds (distance) P-C4' energy: -18.936 flat angles C4'-P-C4' energy: -25.350 flat angles P-C4'-P energy: -20.804 tors. eta vs tors. theta energy: -37.727 Dist. restrs. and SS energy: 7.442 (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: 1 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -478.325744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.325744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.494155 (E_RNA) where: Base-Base interactions energy: -344.167 where: short stacking energy: -127.336 Base-Backbone interact. energy: -0.058 local terms energy: -136.269087 where: bonds (distance) C4'-P energy: -26.768 bonds (distance) P-C4' energy: -30.931 flat angles C4'-P-C4' energy: -22.094 flat angles P-C4'-P energy: -19.263 tors. eta vs tors. theta energy: -37.213 Dist. restrs. and SS energy: 2.168 (S_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: 70 Temperature: 0.900000 Total energy: -588.500741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.500741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.754855 (E_RNA) where: Base-Base interactions energy: -422.504 where: short stacking energy: -163.934 Base-Backbone interact. energy: -0.004 local terms energy: -166.246909 where: bonds (distance) C4'-P energy: -29.661 bonds (distance) P-C4' energy: -32.631 flat angles C4'-P-C4' energy: -28.213 flat angles P-C4'-P energy: -26.125 tors. eta vs tors. theta energy: -49.617 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: 7 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -587.162219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.162219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.207263 (E_RNA) where: Base-Base interactions energy: -428.055 where: short stacking energy: -163.256 Base-Backbone interact. energy: -0.003 local terms energy: -159.148696 where: bonds (distance) C4'-P energy: -26.119 bonds (distance) P-C4' energy: -32.188 flat angles C4'-P-C4' energy: -29.877 flat angles P-C4'-P energy: -18.684 tors. eta vs tors. theta energy: -52.280 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -575.673845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.673845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.097592 (E_RNA) where: Base-Base interactions energy: -416.506 where: short stacking energy: -166.544 Base-Backbone interact. energy: -0.001 local terms energy: -159.590088 where: bonds (distance) C4'-P energy: -27.093 bonds (distance) P-C4' energy: -29.750 flat angles C4'-P-C4' energy: -30.552 flat angles P-C4'-P energy: -21.424 tors. eta vs tors. theta energy: -50.772 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -552.395854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.395854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.684594 (E_RNA) where: Base-Base interactions energy: -398.256 where: short stacking energy: -148.808 Base-Backbone interact. energy: -1.406 local terms energy: -153.022418 where: bonds (distance) C4'-P energy: -24.044 bonds (distance) P-C4' energy: -28.448 flat angles C4'-P-C4' energy: -28.782 flat angles P-C4'-P energy: -25.268 tors. eta vs tors. theta energy: -46.481 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: 10 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -570.562935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.562935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.781128 (E_RNA) where: Base-Base interactions energy: -420.010 where: short stacking energy: -163.370 Base-Backbone interact. energy: -0.002 local terms energy: -150.769096 where: bonds (distance) C4'-P energy: -21.013 bonds (distance) P-C4' energy: -28.551 flat angles C4'-P-C4' energy: -30.612 flat angles P-C4'-P energy: -20.916 tors. eta vs tors. theta energy: -49.677 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: 2 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -561.713021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.713021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.871747 (E_RNA) where: Base-Base interactions energy: -412.862 where: short stacking energy: -160.138 Base-Backbone interact. energy: -0.157 local terms energy: -148.852871 where: bonds (distance) C4'-P energy: -25.576 bonds (distance) P-C4' energy: -24.197 flat angles C4'-P-C4' energy: -29.217 flat angles P-C4'-P energy: -21.696 tors. eta vs tors. theta energy: -48.167 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -496.192157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.192157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.060238 (E_RNA) where: Base-Base interactions energy: -363.087 where: short stacking energy: -129.520 Base-Backbone interact. energy: 0.548 local terms energy: -136.520882 where: bonds (distance) C4'-P energy: -24.455 bonds (distance) P-C4' energy: -16.624 flat angles C4'-P-C4' energy: -33.578 flat angles P-C4'-P energy: -20.988 tors. eta vs tors. theta energy: -40.876 Dist. restrs. and SS energy: 2.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -496.537652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.537652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.169716 (E_RNA) where: Base-Base interactions energy: -363.862 where: short stacking energy: -136.466 Base-Backbone interact. energy: -0.381 local terms energy: -135.926700 where: bonds (distance) C4'-P energy: -27.240 bonds (distance) P-C4' energy: -26.147 flat angles C4'-P-C4' energy: -24.335 flat angles P-C4'-P energy: -17.781 tors. eta vs tors. theta energy: -40.424 Dist. restrs. and SS energy: 3.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -477.352551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.352551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.057043 (E_RNA) where: Base-Base interactions energy: -349.804 where: short stacking energy: -125.876 Base-Backbone interact. energy: 1.102 local terms energy: -132.355663 where: bonds (distance) C4'-P energy: -18.576 bonds (distance) P-C4' energy: -27.424 flat angles C4'-P-C4' energy: -29.058 flat angles P-C4'-P energy: -19.945 tors. eta vs tors. theta energy: -37.353 Dist. restrs. and SS energy: 3.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -492.164265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.164265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.596632 (E_RNA) where: Base-Base interactions energy: -355.089 where: short stacking energy: -134.869 Base-Backbone interact. energy: -0.107 local terms energy: -139.401252 where: bonds (distance) C4'-P energy: -18.782 bonds (distance) P-C4' energy: -30.039 flat angles C4'-P-C4' energy: -30.811 flat angles P-C4'-P energy: -22.534 tors. eta vs tors. theta energy: -37.236 Dist. restrs. and SS energy: 2.432 (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: 9 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -591.582465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.582465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.971504 (E_RNA) where: Base-Base interactions energy: -432.903 where: short stacking energy: -166.947 Base-Backbone interact. energy: -0.048 local terms energy: -159.019950 where: bonds (distance) C4'-P energy: -24.989 bonds (distance) P-C4' energy: -29.573 flat angles C4'-P-C4' energy: -29.524 flat angles P-C4'-P energy: -24.416 tors. eta vs tors. theta energy: -50.517 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -588.077358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.077358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.538371 (E_RNA) where: Base-Base interactions energy: -430.741 where: short stacking energy: -166.436 Base-Backbone interact. energy: -0.001 local terms energy: -157.796527 where: bonds (distance) C4'-P energy: -23.958 bonds (distance) P-C4' energy: -25.677 flat angles C4'-P-C4' energy: -34.307 flat angles P-C4'-P energy: -22.074 tors. eta vs tors. theta energy: -51.781 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -579.380806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.380806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.957230 (E_RNA) where: Base-Base interactions energy: -420.684 where: short stacking energy: -162.409 Base-Backbone interact. energy: -0.000 local terms energy: -159.272576 where: bonds (distance) C4'-P energy: -19.414 bonds (distance) P-C4' energy: -28.906 flat angles C4'-P-C4' energy: -30.373 flat angles P-C4'-P energy: -28.267 tors. eta vs tors. theta energy: -52.314 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: 4, replica: 10 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -583.288519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.288519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.631709 (E_RNA) where: Base-Base interactions energy: -427.443 where: short stacking energy: -166.758 Base-Backbone interact. energy: -0.005 local terms energy: -156.183406 where: bonds (distance) C4'-P energy: -21.557 bonds (distance) P-C4' energy: -29.064 flat angles C4'-P-C4' energy: -32.225 flat angles P-C4'-P energy: -22.349 tors. eta vs tors. theta energy: -50.988 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: 5 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -541.253612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.253612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.658369 (E_RNA) where: Base-Base interactions energy: -398.614 where: short stacking energy: -150.652 Base-Backbone interact. energy: -0.214 local terms energy: -147.349603 where: bonds (distance) C4'-P energy: -25.658 bonds (distance) P-C4' energy: -22.516 flat angles C4'-P-C4' energy: -31.597 flat angles P-C4'-P energy: -23.527 tors. eta vs tors. theta energy: -44.052 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.519 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -563.475446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.475446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.822615 (E_RNA) where: Base-Base interactions energy: -419.447 where: short stacking energy: -160.133 Base-Backbone interact. energy: -0.002 local terms energy: -144.373838 where: bonds (distance) C4'-P energy: -21.355 bonds (distance) P-C4' energy: -22.539 flat angles C4'-P-C4' energy: -27.524 flat angles P-C4'-P energy: -23.347 tors. eta vs tors. theta energy: -49.608 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: 4 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -487.221413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.221413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.612904 (E_RNA) where: Base-Base interactions energy: -364.774 where: short stacking energy: -129.871 Base-Backbone interact. energy: 5.542 local terms energy: -130.380926 where: bonds (distance) C4'-P energy: -24.848 bonds (distance) P-C4' energy: -15.205 flat angles C4'-P-C4' energy: -30.604 flat angles P-C4'-P energy: -20.581 tors. eta vs tors. theta energy: -39.142 Dist. restrs. and SS energy: 2.391 (S_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: 71 Temperature: 1.250000 Total energy: -478.705177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.705177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.586951 (E_RNA) where: Base-Base interactions energy: -350.071 where: short stacking energy: -122.266 Base-Backbone interact. energy: -0.287 local terms energy: -131.228801 where: bonds (distance) C4'-P energy: -25.611 bonds (distance) P-C4' energy: -21.899 flat angles C4'-P-C4' energy: -23.479 flat angles P-C4'-P energy: -19.910 tors. eta vs tors. theta energy: -40.329 Dist. restrs. and SS energy: 2.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -479.433750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.433750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.992104 (E_RNA) where: Base-Base interactions energy: -348.613 where: short stacking energy: -123.126 Base-Backbone interact. energy: -0.345 local terms energy: -138.034100 where: bonds (distance) C4'-P energy: -29.733 bonds (distance) P-C4' energy: -28.245 flat angles C4'-P-C4' energy: -25.094 flat angles P-C4'-P energy: -17.472 tors. eta vs tors. theta energy: -37.490 Dist. restrs. and SS energy: 7.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -462.805150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.805150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.147191 (E_RNA) where: Base-Base interactions energy: -351.878 where: short stacking energy: -129.658 Base-Backbone interact. energy: 4.561 local terms energy: -116.830359 where: bonds (distance) C4'-P energy: -13.379 bonds (distance) P-C4' energy: -25.218 flat angles C4'-P-C4' energy: -28.992 flat angles P-C4'-P energy: -10.882 tors. eta vs tors. theta energy: -38.359 Dist. restrs. and SS energy: 1.342 (S_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: 72 Temperature: 0.900000 Total energy: -597.742245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.742245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.146700 (E_RNA) where: Base-Base interactions energy: -432.877 where: short stacking energy: -168.070 Base-Backbone interact. energy: -0.002 local terms energy: -165.267182 where: bonds (distance) C4'-P energy: -29.493 bonds (distance) P-C4' energy: -25.344 flat angles C4'-P-C4' energy: -34.143 flat angles P-C4'-P energy: -24.559 tors. eta vs tors. theta energy: -51.727 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: 2, replica: 9 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -590.022551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.022551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.134105 (E_RNA) where: Base-Base interactions energy: -426.654 where: short stacking energy: -164.958 Base-Backbone interact. energy: -0.001 local terms energy: -163.479240 where: bonds (distance) C4'-P energy: -26.060 bonds (distance) P-C4' energy: -26.962 flat angles C4'-P-C4' energy: -34.172 flat angles P-C4'-P energy: -24.889 tors. eta vs tors. theta energy: -51.396 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: 10 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -576.967342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.967342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.012968 (E_RNA) where: Base-Base interactions energy: -424.979 where: short stacking energy: -157.660 Base-Backbone interact. energy: -0.246 local terms energy: -151.811675 where: bonds (distance) C4'-P energy: -30.274 bonds (distance) P-C4' energy: -22.564 flat angles C4'-P-C4' energy: -27.400 flat angles P-C4'-P energy: -23.456 tors. eta vs tors. theta energy: -48.117 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -578.288497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.288497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.455707 (E_RNA) where: Base-Base interactions energy: -417.485 where: short stacking energy: -160.211 Base-Backbone interact. energy: -0.001 local terms energy: -160.970002 where: bonds (distance) C4'-P energy: -28.980 bonds (distance) P-C4' energy: -26.269 flat angles C4'-P-C4' energy: -32.556 flat angles P-C4'-P energy: -21.085 tors. eta vs tors. theta energy: -52.079 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: 5, replica: 2 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -559.789695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.789695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.805368 (E_RNA) where: Base-Base interactions energy: -415.282 where: short stacking energy: -159.160 Base-Backbone interact. energy: -0.000 local terms energy: -145.523199 where: bonds (distance) C4'-P energy: -19.892 bonds (distance) P-C4' energy: -26.705 flat angles C4'-P-C4' energy: -30.425 flat angles P-C4'-P energy: -19.248 tors. eta vs tors. theta energy: -49.253 Dist. restrs. and SS energy: 1.016 (S_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: 72 Temperature: 1.150000 Total energy: -542.496907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.496907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.795418 (E_RNA) where: Base-Base interactions energy: -409.310 where: short stacking energy: -155.459 Base-Backbone interact. energy: -0.702 local terms energy: -137.386197 where: bonds (distance) C4'-P energy: -27.503 bonds (distance) P-C4' energy: -10.821 flat angles C4'-P-C4' energy: -35.146 flat angles P-C4'-P energy: -18.097 tors. eta vs tors. theta energy: -45.820 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.603 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -511.351183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.351183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.782281 (E_RNA) where: Base-Base interactions energy: -380.342 where: short stacking energy: -130.930 Base-Backbone interact. energy: 1.154 local terms energy: -132.594481 where: bonds (distance) C4'-P energy: -21.282 bonds (distance) P-C4' energy: -25.796 flat angles C4'-P-C4' energy: -27.344 flat angles P-C4'-P energy: -18.175 tors. eta vs tors. theta energy: -39.998 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: 8, replica: 6 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -489.249870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.249870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.647035 (E_RNA) where: Base-Base interactions energy: -366.915 where: short stacking energy: -136.082 Base-Backbone interact. energy: -0.070 local terms energy: -122.661829 where: bonds (distance) C4'-P energy: -19.925 bonds (distance) P-C4' energy: -21.675 flat angles C4'-P-C4' energy: -21.312 flat angles P-C4'-P energy: -20.459 tors. eta vs tors. theta energy: -39.291 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -462.624591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.624591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.483370 (E_RNA) where: Base-Base interactions energy: -334.650 where: short stacking energy: -117.092 Base-Backbone interact. energy: -0.034 local terms energy: -129.799336 where: bonds (distance) C4'-P energy: -29.819 bonds (distance) P-C4' energy: -20.222 flat angles C4'-P-C4' energy: -30.511 flat angles P-C4'-P energy: -12.954 tors. eta vs tors. theta energy: -36.294 Dist. restrs. and SS energy: 1.859 (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: 72 Temperature: 1.350000 Total energy: -495.826353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.826353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.020167 (E_RNA) where: Base-Base interactions energy: -369.651 where: short stacking energy: -135.093 Base-Backbone interact. energy: -0.428 local terms energy: -129.941686 where: bonds (distance) C4'-P energy: -14.835 bonds (distance) P-C4' energy: -20.404 flat angles C4'-P-C4' energy: -29.798 flat angles P-C4'-P energy: -21.548 tors. eta vs tors. theta energy: -43.356 Dist. restrs. and SS energy: 4.194 (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: 3 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -594.497118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.497118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.042901 (E_RNA) where: Base-Base interactions energy: -437.016 where: short stacking energy: -173.166 Base-Backbone interact. energy: -0.001 local terms energy: -158.025223 where: bonds (distance) C4'-P energy: -24.207 bonds (distance) P-C4' energy: -25.363 flat angles C4'-P-C4' energy: -31.803 flat angles P-C4'-P energy: -24.527 tors. eta vs tors. theta energy: -52.125 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -588.712474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.712474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.905917 (E_RNA) where: Base-Base interactions energy: -427.803 where: short stacking energy: -163.391 Base-Backbone interact. energy: -0.005 local terms energy: -161.098500 where: bonds (distance) C4'-P energy: -25.154 bonds (distance) P-C4' energy: -29.835 flat angles C4'-P-C4' energy: -31.351 flat angles P-C4'-P energy: -25.644 tors. eta vs tors. theta energy: -49.115 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: 73 Temperature: 1.000000 Total energy: -580.118121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.118121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.398645 (E_RNA) where: Base-Base interactions energy: -415.808 where: short stacking energy: -159.910 Base-Backbone interact. energy: -0.042 local terms energy: -164.549125 where: bonds (distance) C4'-P energy: -31.790 bonds (distance) P-C4' energy: -28.551 flat angles C4'-P-C4' energy: -30.498 flat angles P-C4'-P energy: -25.277 tors. eta vs tors. theta energy: -48.433 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: 4, replica: 7 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -573.682022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.682022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.866467 (E_RNA) where: Base-Base interactions energy: -414.754 where: short stacking energy: -158.289 Base-Backbone interact. energy: -0.003 local terms energy: -159.109284 where: bonds (distance) C4'-P energy: -27.187 bonds (distance) P-C4' energy: -24.274 flat angles C4'-P-C4' energy: -34.368 flat angles P-C4'-P energy: -22.481 tors. eta vs tors. theta energy: -50.800 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: 5, replica: 2 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -566.945722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.945722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.359202 (E_RNA) where: Base-Base interactions energy: -412.130 where: short stacking energy: -156.169 Base-Backbone interact. energy: -0.001 local terms energy: -155.228748 where: bonds (distance) C4'-P energy: -27.566 bonds (distance) P-C4' energy: -26.190 flat angles C4'-P-C4' energy: -30.497 flat angles P-C4'-P energy: -23.257 tors. eta vs tors. theta energy: -47.719 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: 5 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -531.421369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.421369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.608061 (E_RNA) where: Base-Base interactions energy: -387.549 where: short stacking energy: -140.488 Base-Backbone interact. energy: -0.278 local terms energy: -143.987975 where: bonds (distance) C4'-P energy: -31.224 bonds (distance) P-C4' energy: -27.093 flat angles C4'-P-C4' energy: -24.238 flat angles P-C4'-P energy: -14.321 tors. eta vs tors. theta energy: -47.112 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -511.051120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.051120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.761959 (E_RNA) where: Base-Base interactions energy: -372.707 where: short stacking energy: -131.583 Base-Backbone interact. energy: -0.358 local terms energy: -139.696929 where: bonds (distance) C4'-P energy: -23.771 bonds (distance) P-C4' energy: -18.942 flat angles C4'-P-C4' energy: -31.781 flat angles P-C4'-P energy: -23.957 tors. eta vs tors. theta energy: -41.246 Dist. restrs. and SS energy: 1.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -475.510142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.510142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.833653 (E_RNA) where: Base-Base interactions energy: -355.782 where: short stacking energy: -130.682 Base-Backbone interact. energy: -1.137 local terms energy: -123.451365 where: bonds (distance) C4'-P energy: -22.972 bonds (distance) P-C4' energy: -23.310 flat angles C4'-P-C4' energy: -20.611 flat angles P-C4'-P energy: -18.172 tors. eta vs tors. theta energy: -38.387 Dist. restrs. and SS energy: 4.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.537 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -465.441257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.441257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.567763 (E_RNA) where: Base-Base interactions energy: -351.473 where: short stacking energy: -125.927 Base-Backbone interact. energy: 3.899 local terms energy: -120.993195 where: bonds (distance) C4'-P energy: -25.403 bonds (distance) P-C4' energy: -12.768 flat angles C4'-P-C4' energy: -26.839 flat angles P-C4'-P energy: -15.663 tors. eta vs tors. theta energy: -40.320 Dist. restrs. and SS energy: 3.127 (S_DIST_RNA) chem. 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: -473.231086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.231086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.448302 (E_RNA) where: Base-Base interactions energy: -348.580 where: short stacking energy: -123.526 Base-Backbone interact. energy: -0.318 local terms energy: -129.550486 where: bonds (distance) C4'-P energy: -23.830 bonds (distance) P-C4' energy: -22.421 flat angles C4'-P-C4' energy: -29.486 flat angles P-C4'-P energy: -14.885 tors. eta vs tors. theta energy: -38.927 Dist. restrs. and SS energy: 5.217 (S_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: 74 Temperature: 0.900000 Total energy: -590.848712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.848712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.114752 (E_RNA) where: Base-Base interactions energy: -426.203 where: short stacking energy: -162.605 Base-Backbone interact. energy: -0.001 local terms energy: -164.910958 where: bonds (distance) C4'-P energy: -24.429 bonds (distance) P-C4' energy: -30.927 flat angles C4'-P-C4' energy: -35.439 flat angles P-C4'-P energy: -23.308 tors. eta vs tors. theta energy: -50.808 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: 10 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -590.847719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.847719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.986725 (E_RNA) where: Base-Base interactions energy: -430.486 where: short stacking energy: -169.882 Base-Backbone interact. energy: -0.001 local terms energy: -160.499621 where: bonds (distance) C4'-P energy: -26.806 bonds (distance) P-C4' energy: -30.282 flat angles C4'-P-C4' energy: -31.646 flat angles P-C4'-P energy: -22.261 tors. eta vs tors. theta energy: -49.505 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: 74 Temperature: 1.000000 Total energy: -585.281675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.281675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.376783 (E_RNA) where: Base-Base interactions energy: -422.191 where: short stacking energy: -162.439 Base-Backbone interact. energy: -0.001 local terms energy: -163.884964 where: bonds (distance) C4'-P energy: -28.485 bonds (distance) P-C4' energy: -28.446 flat angles C4'-P-C4' energy: -33.480 flat angles P-C4'-P energy: -22.006 tors. eta vs tors. theta energy: -51.469 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.700 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -569.926465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.926465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.943143 (E_RNA) where: Base-Base interactions energy: -411.397 where: short stacking energy: -152.160 Base-Backbone interact. energy: -0.005 local terms energy: -158.540698 where: bonds (distance) C4'-P energy: -27.973 bonds (distance) P-C4' energy: -30.170 flat angles C4'-P-C4' energy: -28.168 flat angles P-C4'-P energy: -23.244 tors. eta vs tors. theta energy: -48.985 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: 5, replica: 2 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -560.364168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.364168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.884455 (E_RNA) where: Base-Base interactions energy: -413.153 where: short stacking energy: -158.764 Base-Backbone interact. energy: -0.142 local terms energy: -147.589911 where: bonds (distance) C4'-P energy: -17.139 bonds (distance) P-C4' energy: -26.899 flat angles C4'-P-C4' energy: -31.589 flat angles P-C4'-P energy: -23.159 tors. eta vs tors. theta energy: -48.805 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: 5 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -542.522431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.522431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.863708 (E_RNA) where: Base-Base interactions energy: -396.382 where: short stacking energy: -148.758 Base-Backbone interact. energy: -0.293 local terms energy: -147.335626 where: bonds (distance) C4'-P energy: -18.398 bonds (distance) P-C4' energy: -31.601 flat angles C4'-P-C4' energy: -28.393 flat angles P-C4'-P energy: -20.552 tors. eta vs tors. theta energy: -48.391 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.147 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -497.844375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.844375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.082193 (E_RNA) where: Base-Base interactions energy: -373.116 where: short stacking energy: -135.768 Base-Backbone interact. energy: 0.477 local terms energy: -125.443757 where: bonds (distance) C4'-P energy: -19.475 bonds (distance) P-C4' energy: -24.657 flat angles C4'-P-C4' energy: -24.871 flat angles P-C4'-P energy: -17.072 tors. eta vs tors. theta energy: -39.370 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: 8, replica: 1 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -468.149489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.149489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.358814 (E_RNA) where: Base-Base interactions energy: -357.593 where: short stacking energy: -137.285 Base-Backbone interact. energy: -0.215 local terms energy: -117.550666 where: bonds (distance) C4'-P energy: -8.348 bonds (distance) P-C4' energy: -23.205 flat angles C4'-P-C4' energy: -29.470 flat angles P-C4'-P energy: -18.959 tors. eta vs tors. theta energy: -37.569 Dist. restrs. and SS energy: 7.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -486.397393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.397393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.230155 (E_RNA) where: Base-Base interactions energy: -362.316 where: short stacking energy: -127.221 Base-Backbone interact. energy: -0.191 local terms energy: -124.723168 where: bonds (distance) C4'-P energy: -19.858 bonds (distance) P-C4' energy: -23.692 flat angles C4'-P-C4' energy: -27.909 flat angles P-C4'-P energy: -15.225 tors. eta vs tors. theta energy: -38.039 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -473.673399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.673399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.547573 (E_RNA) where: Base-Base interactions energy: -353.357 where: short stacking energy: -128.284 Base-Backbone interact. energy: 0.327 local terms energy: -121.517608 where: bonds (distance) C4'-P energy: -21.731 bonds (distance) P-C4' energy: -19.391 flat angles C4'-P-C4' energy: -26.385 flat angles P-C4'-P energy: -17.709 tors. eta vs tors. theta energy: -36.302 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: 1, replica: 3 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -596.616608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.616608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.771382 (E_RNA) where: Base-Base interactions energy: -430.055 where: short stacking energy: -165.759 Base-Backbone interact. energy: -0.045 local terms energy: -166.671213 where: bonds (distance) C4'-P energy: -28.499 bonds (distance) P-C4' energy: -26.951 flat angles C4'-P-C4' energy: -34.175 flat angles P-C4'-P energy: -26.147 tors. eta vs tors. theta energy: -50.899 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -585.461438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.461438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.016978 (E_RNA) where: Base-Base interactions energy: -422.266 where: short stacking energy: -165.922 Base-Backbone interact. energy: -0.000 local terms energy: -163.750138 where: bonds (distance) C4'-P energy: -28.768 bonds (distance) P-C4' energy: -26.567 flat angles C4'-P-C4' energy: -34.907 flat angles P-C4'-P energy: -23.185 tors. eta vs tors. theta energy: -50.323 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: 10 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -571.629256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.629256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.691280 (E_RNA) where: Base-Base interactions energy: -416.203 where: short stacking energy: -158.840 Base-Backbone interact. energy: -0.002 local terms energy: -155.486363 where: bonds (distance) C4'-P energy: -28.377 bonds (distance) P-C4' energy: -30.258 flat angles C4'-P-C4' energy: -28.570 flat angles P-C4'-P energy: -20.333 tors. eta vs tors. theta energy: -47.949 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -573.891322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.891322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.677857 (E_RNA) where: Base-Base interactions energy: -411.617 where: short stacking energy: -157.983 Base-Backbone interact. energy: -0.115 local terms energy: -162.946449 where: bonds (distance) C4'-P energy: -30.273 bonds (distance) P-C4' energy: -30.480 flat angles C4'-P-C4' energy: -31.355 flat angles P-C4'-P energy: -21.453 tors. eta vs tors. theta energy: -49.386 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: 5, replica: 2 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -559.549457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.549457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.123648 (E_RNA) where: Base-Base interactions energy: -396.977 where: short stacking energy: -153.533 Base-Backbone interact. energy: -0.071 local terms energy: -163.075862 where: bonds (distance) C4'-P energy: -27.848 bonds (distance) P-C4' energy: -30.463 flat angles C4'-P-C4' energy: -26.478 flat angles P-C4'-P energy: -27.866 tors. eta vs tors. theta energy: -50.420 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -527.339558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.339558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.724531 (E_RNA) where: Base-Base interactions energy: -401.589 where: short stacking energy: -151.328 Base-Backbone interact. energy: -0.015 local terms energy: -126.120355 where: bonds (distance) C4'-P energy: -16.129 bonds (distance) P-C4' energy: -19.277 flat angles C4'-P-C4' energy: -26.712 flat angles P-C4'-P energy: -15.507 tors. eta vs tors. theta energy: -48.495 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: 4 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -510.291167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.291167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.601997 (E_RNA) where: Base-Base interactions energy: -370.039 where: short stacking energy: -141.351 Base-Backbone interact. energy: 0.673 local terms energy: -142.235882 where: bonds (distance) C4'-P energy: -21.933 bonds (distance) P-C4' energy: -23.929 flat angles C4'-P-C4' energy: -32.428 flat angles P-C4'-P energy: -21.815 tors. eta vs tors. theta energy: -42.130 Dist. restrs. and SS energy: 1.311 (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: 8 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -508.643138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.643138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.889131 (E_RNA) where: Base-Base interactions energy: -378.747 where: short stacking energy: -131.946 Base-Backbone interact. energy: -0.296 local terms energy: -129.845676 where: bonds (distance) C4'-P energy: -26.274 bonds (distance) P-C4' energy: -18.284 flat angles C4'-P-C4' energy: -24.392 flat angles P-C4'-P energy: -20.086 tors. eta vs tors. theta energy: -40.811 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: 1 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -473.481343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.481343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.936824 (E_RNA) where: Base-Base interactions energy: -348.635 where: short stacking energy: -134.281 Base-Backbone interact. energy: -0.108 local terms energy: -132.193686 where: bonds (distance) C4'-P energy: -24.698 bonds (distance) P-C4' energy: -24.259 flat angles C4'-P-C4' energy: -24.884 flat angles P-C4'-P energy: -17.573 tors. eta vs tors. theta energy: -40.781 Dist. restrs. and SS energy: 7.455 (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: 6 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -464.915875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.915875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.499300 (E_RNA) where: Base-Base interactions energy: -345.284 where: short stacking energy: -121.438 Base-Backbone interact. energy: 2.209 local terms energy: -123.424628 where: bonds (distance) C4'-P energy: -15.450 bonds (distance) P-C4' energy: -22.514 flat angles C4'-P-C4' energy: -28.537 flat angles P-C4'-P energy: -20.231 tors. eta vs tors. theta energy: -36.694 Dist. restrs. and SS energy: 1.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -596.100606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.100606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.336446 (E_RNA) where: Base-Base interactions energy: -430.309 where: short stacking energy: -162.058 Base-Backbone interact. energy: -0.001 local terms energy: -166.026706 where: bonds (distance) C4'-P energy: -24.868 bonds (distance) P-C4' energy: -32.221 flat angles C4'-P-C4' energy: -33.839 flat angles P-C4'-P energy: -24.945 tors. eta vs tors. theta energy: -50.153 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: 76 Temperature: 0.950000 Total energy: -590.891746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.891746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.057446 (E_RNA) where: Base-Base interactions energy: -422.390 where: short stacking energy: -165.534 Base-Backbone interact. energy: -0.175 local terms energy: -168.492520 where: bonds (distance) C4'-P energy: -29.912 bonds (distance) P-C4' energy: -31.112 flat angles C4'-P-C4' energy: -32.648 flat angles P-C4'-P energy: -23.090 tors. eta vs tors. theta energy: -51.730 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: 7 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -580.483623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.483623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.791244 (E_RNA) where: Base-Base interactions energy: -417.575 where: short stacking energy: -158.921 Base-Backbone interact. energy: -0.036 local terms energy: -163.180912 where: bonds (distance) C4'-P energy: -29.488 bonds (distance) P-C4' energy: -33.393 flat angles C4'-P-C4' energy: -27.903 flat angles P-C4'-P energy: -22.786 tors. eta vs tors. theta energy: -49.611 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: 10 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -568.981375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.981375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.238144 (E_RNA) where: Base-Base interactions energy: -411.266 where: short stacking energy: -158.225 Base-Backbone interact. energy: -0.004 local terms energy: -157.967918 where: bonds (distance) C4'-P energy: -28.183 bonds (distance) P-C4' energy: -26.525 flat angles C4'-P-C4' energy: -34.228 flat angles P-C4'-P energy: -21.615 tors. eta vs tors. theta energy: -47.416 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: 5, replica: 5 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -547.461206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.461206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.831585 (E_RNA) where: Base-Base interactions energy: -405.162 where: short stacking energy: -153.061 Base-Backbone interact. energy: -0.307 local terms energy: -144.242917 where: bonds (distance) C4'-P energy: -26.699 bonds (distance) P-C4' energy: -31.050 flat angles C4'-P-C4' energy: -23.994 flat angles P-C4'-P energy: -14.445 tors. eta vs tors. theta energy: -48.055 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.881 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -559.755789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.755789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.045316 (E_RNA) where: Base-Base interactions energy: -401.722 where: short stacking energy: -150.941 Base-Backbone interact. energy: -0.004 local terms energy: -158.319128 where: bonds (distance) C4'-P energy: -23.047 bonds (distance) P-C4' energy: -27.607 flat angles C4'-P-C4' energy: -33.665 flat angles P-C4'-P energy: -23.704 tors. eta vs tors. theta energy: -50.295 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -517.888489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.888489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.583023 (E_RNA) where: Base-Base interactions energy: -377.387 where: short stacking energy: -141.018 Base-Backbone interact. energy: -0.333 local terms energy: -140.862967 where: bonds (distance) C4'-P energy: -30.405 bonds (distance) P-C4' energy: -23.769 flat angles C4'-P-C4' energy: -26.204 flat angles P-C4'-P energy: -15.356 tors. eta vs tors. theta energy: -45.129 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -492.145201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.145201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.312885 (E_RNA) where: Base-Base interactions energy: -354.537 where: short stacking energy: -130.078 Base-Backbone interact. energy: -0.643 local terms energy: -141.132830 where: bonds (distance) C4'-P energy: -21.828 bonds (distance) P-C4' energy: -28.287 flat angles C4'-P-C4' energy: -27.924 flat angles P-C4'-P energy: -19.279 tors. eta vs tors. theta energy: -43.814 Dist. restrs. and SS energy: 4.168 (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: 76 Temperature: 1.300000 Total energy: -490.914338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.914338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.628898 (E_RNA) where: Base-Base interactions energy: -362.444 where: short stacking energy: -127.516 Base-Backbone interact. energy: 4.424 local terms energy: -133.609435 where: bonds (distance) C4'-P energy: -20.610 bonds (distance) P-C4' energy: -25.082 flat angles C4'-P-C4' energy: -29.482 flat angles P-C4'-P energy: -20.148 tors. eta vs tors. theta energy: -38.288 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: 10, replica: 1 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -466.138269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.138269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.916499 (E_RNA) where: Base-Base interactions energy: -336.960 where: short stacking energy: -119.644 Base-Backbone interact. energy: -0.530 local terms energy: -131.426115 where: bonds (distance) C4'-P energy: -22.716 bonds (distance) P-C4' energy: -29.362 flat angles C4'-P-C4' energy: -27.901 flat angles P-C4'-P energy: -14.254 tors. eta vs tors. theta energy: -37.194 Dist. restrs. and SS energy: 2.778 (S_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: 77 Temperature: 0.900000 Total energy: -599.108482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.108482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.587645 (E_RNA) where: Base-Base interactions energy: -428.808 where: short stacking energy: -166.786 Base-Backbone interact. energy: -0.000 local terms energy: -170.779909 where: bonds (distance) C4'-P energy: -25.724 bonds (distance) P-C4' energy: -32.345 flat angles C4'-P-C4' energy: -35.964 flat angles P-C4'-P energy: -26.271 tors. eta vs tors. theta energy: -50.476 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -582.425055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.425055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.853830 (E_RNA) where: Base-Base interactions energy: -424.360 where: short stacking energy: -163.695 Base-Backbone interact. energy: -0.413 local terms energy: -158.080827 where: bonds (distance) C4'-P energy: -25.320 bonds (distance) P-C4' energy: -25.943 flat angles C4'-P-C4' energy: -31.725 flat angles P-C4'-P energy: -25.437 tors. eta vs tors. theta energy: -49.656 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: 3, replica: 3 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -576.946076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.946076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.669333 (E_RNA) where: Base-Base interactions energy: -415.888 where: short stacking energy: -162.635 Base-Backbone interact. energy: -0.003 local terms energy: -161.778683 where: bonds (distance) C4'-P energy: -28.978 bonds (distance) P-C4' energy: -27.366 flat angles C4'-P-C4' energy: -31.287 flat angles P-C4'-P energy: -23.572 tors. eta vs tors. theta energy: -50.576 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -567.218586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.218586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.729824 (E_RNA) where: Base-Base interactions energy: -420.210 where: short stacking energy: -157.029 Base-Backbone interact. energy: -0.001 local terms energy: -147.519261 where: bonds (distance) C4'-P energy: -19.345 bonds (distance) P-C4' energy: -28.152 flat angles C4'-P-C4' energy: -26.379 flat angles P-C4'-P energy: -23.677 tors. eta vs tors. theta energy: -49.966 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -561.798161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.798161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.122102 (E_RNA) where: Base-Base interactions energy: -412.159 where: short stacking energy: -153.969 Base-Backbone interact. energy: -0.002 local terms energy: -150.067541 where: bonds (distance) C4'-P energy: -21.619 bonds (distance) P-C4' energy: -30.468 flat angles C4'-P-C4' energy: -28.321 flat angles P-C4'-P energy: -22.385 tors. eta vs tors. theta energy: -47.275 Dist. restrs. and SS energy: 0.324 (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: 77 Temperature: 1.150000 Total energy: -565.698071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.698071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.366528 (E_RNA) where: Base-Base interactions energy: -401.149 where: short stacking energy: -151.527 Base-Backbone interact. energy: -0.001 local terms energy: -166.394061 where: bonds (distance) C4'-P energy: -29.815 bonds (distance) P-C4' energy: -31.774 flat angles C4'-P-C4' energy: -30.133 flat angles P-C4'-P energy: -24.298 tors. eta vs tors. theta energy: -50.374 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.178 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -529.573410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.573410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.797683 (E_RNA) where: Base-Base interactions energy: -398.138 where: short stacking energy: -150.898 Base-Backbone interact. energy: -0.593 local terms energy: -131.066307 where: bonds (distance) C4'-P energy: -14.015 bonds (distance) P-C4' energy: -24.503 flat angles C4'-P-C4' energy: -32.609 flat angles P-C4'-P energy: -15.977 tors. eta vs tors. theta energy: -43.961 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: 77 Temperature: 1.250000 Total energy: -482.356428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.356428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.311168 (E_RNA) where: Base-Base interactions energy: -357.357 where: short stacking energy: -127.334 Base-Backbone interact. energy: 0.639 local terms energy: -126.593087 where: bonds (distance) C4'-P energy: -16.839 bonds (distance) P-C4' energy: -22.090 flat angles C4'-P-C4' energy: -29.239 flat angles P-C4'-P energy: -19.421 tors. eta vs tors. theta energy: -39.004 Dist. restrs. and SS energy: 0.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -470.137964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.137964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.766995 (E_RNA) where: Base-Base interactions energy: -348.059 where: short stacking energy: -128.087 Base-Backbone interact. energy: -0.277 local terms energy: -125.431018 where: bonds (distance) C4'-P energy: -24.066 bonds (distance) P-C4' energy: -23.993 flat angles C4'-P-C4' energy: -29.473 flat angles P-C4'-P energy: -13.053 tors. eta vs tors. theta energy: -34.846 Dist. restrs. and SS energy: 3.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -464.296144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.296144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.041099 (E_RNA) where: Base-Base interactions energy: -345.897 where: short stacking energy: -121.559 Base-Backbone interact. energy: 0.004 local terms energy: -120.147747 where: bonds (distance) C4'-P energy: -26.239 bonds (distance) P-C4' energy: -12.094 flat angles C4'-P-C4' energy: -29.730 flat angles P-C4'-P energy: -16.697 tors. eta vs tors. theta energy: -35.387 Dist. restrs. and SS energy: 1.745 (S_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: 78 Temperature: 0.900000 Total energy: -600.020724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.020724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.055123 (E_RNA) where: Base-Base interactions energy: -434.086 where: short stacking energy: -166.458 Base-Backbone interact. energy: -0.000 local terms energy: -165.968859 where: bonds (distance) C4'-P energy: -28.879 bonds (distance) P-C4' energy: -23.583 flat angles C4'-P-C4' energy: -35.090 flat angles P-C4'-P energy: -27.403 tors. eta vs tors. theta energy: -51.014 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -586.950912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.950912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.211508 (E_RNA) where: Base-Base interactions energy: -427.117 where: short stacking energy: -166.413 Base-Backbone interact. energy: -0.006 local terms energy: -160.088822 where: bonds (distance) C4'-P energy: -26.227 bonds (distance) P-C4' energy: -26.956 flat angles C4'-P-C4' energy: -32.790 flat angles P-C4'-P energy: -24.155 tors. eta vs tors. theta energy: -49.960 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: 10 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -576.894168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.894168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.103977 (E_RNA) where: Base-Base interactions energy: -416.591 where: short stacking energy: -152.851 Base-Backbone interact. energy: -0.000 local terms energy: -160.512839 where: bonds (distance) C4'-P energy: -27.891 bonds (distance) P-C4' energy: -31.751 flat angles C4'-P-C4' energy: -30.535 flat angles P-C4'-P energy: -20.572 tors. eta vs tors. theta energy: -49.764 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: 4, replica: 3 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -570.927444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.927444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.030044 (E_RNA) where: Base-Base interactions energy: -409.077 where: short stacking energy: -154.407 Base-Backbone interact. energy: -0.123 local terms energy: -161.830129 where: bonds (distance) C4'-P energy: -29.846 bonds (distance) P-C4' energy: -28.012 flat angles C4'-P-C4' energy: -32.721 flat angles P-C4'-P energy: -21.871 tors. eta vs tors. theta energy: -49.380 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: 2 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -568.859257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.859257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.237277 (E_RNA) where: Base-Base interactions energy: -417.532 where: short stacking energy: -159.625 Base-Backbone interact. energy: -0.001 local terms energy: -151.704569 where: bonds (distance) C4'-P energy: -21.658 bonds (distance) P-C4' energy: -26.149 flat angles C4'-P-C4' energy: -28.995 flat angles P-C4'-P energy: -24.382 tors. eta vs tors. theta energy: -50.520 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: 6, replica: 5 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -553.566858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.566858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.697022 (E_RNA) where: Base-Base interactions energy: -408.233 where: short stacking energy: -155.199 Base-Backbone interact. energy: -0.047 local terms energy: -145.532790 where: bonds (distance) C4'-P energy: -21.236 bonds (distance) P-C4' energy: -25.809 flat angles C4'-P-C4' energy: -28.799 flat angles P-C4'-P energy: -20.077 tors. eta vs tors. theta energy: -49.611 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -533.775671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.775671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.370121 (E_RNA) where: Base-Base interactions energy: -410.625 where: short stacking energy: -151.697 Base-Backbone interact. energy: -0.312 local terms energy: -125.425799 where: bonds (distance) C4'-P energy: -22.013 bonds (distance) P-C4' energy: -13.094 flat angles C4'-P-C4' energy: -27.674 flat angles P-C4'-P energy: -20.176 tors. eta vs tors. theta energy: -42.470 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.993 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -470.940918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.940918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.768858 (E_RNA) where: Base-Base interactions energy: -357.679 where: short stacking energy: -125.168 Base-Backbone interact. energy: 5.325 local terms energy: -120.414608 where: bonds (distance) C4'-P energy: -22.760 bonds (distance) P-C4' energy: -18.556 flat angles C4'-P-C4' energy: -24.906 flat angles P-C4'-P energy: -16.700 tors. eta vs tors. theta energy: -37.492 Dist. restrs. and SS energy: 1.828 (S_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: 78 Temperature: 1.300000 Total energy: -466.943179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.943179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.309390 (E_RNA) where: Base-Base interactions energy: -346.805 where: short stacking energy: -123.131 Base-Backbone interact. energy: -1.344 local terms energy: -120.223534 where: bonds (distance) C4'-P energy: -16.897 bonds (distance) P-C4' energy: -26.522 flat angles C4'-P-C4' energy: -22.702 flat angles P-C4'-P energy: -19.637 tors. eta vs tors. theta energy: -34.466 Dist. restrs. and SS energy: 1.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -477.881662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.881662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.945348 (E_RNA) where: Base-Base interactions energy: -352.575 where: short stacking energy: -136.578 Base-Backbone interact. energy: -0.204 local terms energy: -129.645269 where: bonds (distance) C4'-P energy: -23.962 bonds (distance) P-C4' energy: -21.698 flat angles C4'-P-C4' energy: -31.249 flat angles P-C4'-P energy: -17.570 tors. eta vs tors. theta energy: -35.166 Dist. restrs. and SS energy: 3.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.479 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -594.962098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.962098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.312610 (E_RNA) where: Base-Base interactions energy: -430.669 where: short stacking energy: -164.498 Base-Backbone interact. energy: -0.165 local terms energy: -164.478278 where: bonds (distance) C4'-P energy: -25.946 bonds (distance) P-C4' energy: -30.686 flat angles C4'-P-C4' energy: -32.098 flat angles P-C4'-P energy: -26.714 tors. eta vs tors. theta energy: -49.033 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: 2, replica: 10 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -592.853345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.853345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.989399 (E_RNA) where: Base-Base interactions energy: -420.737 where: short stacking energy: -163.294 Base-Backbone interact. energy: -0.001 local terms energy: -172.251788 where: bonds (distance) C4'-P energy: -28.999 bonds (distance) P-C4' energy: -31.303 flat angles C4'-P-C4' energy: -35.815 flat angles P-C4'-P energy: -22.784 tors. eta vs tors. theta energy: -53.351 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -585.643694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.643694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.110201 (E_RNA) where: Base-Base interactions energy: -423.639 where: short stacking energy: -166.257 Base-Backbone interact. energy: -0.296 local terms energy: -162.175061 where: bonds (distance) C4'-P energy: -26.527 bonds (distance) P-C4' energy: -27.998 flat angles C4'-P-C4' energy: -32.662 flat angles P-C4'-P energy: -23.862 tors. eta vs tors. theta energy: -51.126 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: 2 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -565.784112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.784112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.979467 (E_RNA) where: Base-Base interactions energy: -412.360 where: short stacking energy: -147.502 Base-Backbone interact. energy: -0.041 local terms energy: -153.845285 where: bonds (distance) C4'-P energy: -28.530 bonds (distance) P-C4' energy: -19.374 flat angles C4'-P-C4' energy: -30.541 flat angles P-C4'-P energy: -25.497 tors. eta vs tors. theta energy: -49.904 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -563.759893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.759893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.935155 (E_RNA) where: Base-Base interactions energy: -417.132 where: short stacking energy: -155.462 Base-Backbone interact. energy: -0.001 local terms energy: -146.802109 where: bonds (distance) C4'-P energy: -18.241 bonds (distance) P-C4' energy: -19.970 flat angles C4'-P-C4' energy: -35.051 flat angles P-C4'-P energy: -24.413 tors. eta vs tors. theta energy: -49.128 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: 6, replica: 5 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -551.996057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.996057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.161265 (E_RNA) where: Base-Base interactions energy: -394.462 where: short stacking energy: -150.119 Base-Backbone interact. energy: -0.005 local terms energy: -157.694121 where: bonds (distance) C4'-P energy: -24.824 bonds (distance) P-C4' energy: -31.319 flat angles C4'-P-C4' energy: -29.471 flat angles P-C4'-P energy: -23.320 tors. eta vs tors. theta energy: -48.760 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: 8 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -536.381566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.381566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.691729 (E_RNA) where: Base-Base interactions energy: -404.865 where: short stacking energy: -149.252 Base-Backbone interact. energy: -0.291 local terms energy: -131.536144 where: bonds (distance) C4'-P energy: -24.114 bonds (distance) P-C4' energy: -21.816 flat angles C4'-P-C4' energy: -25.716 flat angles P-C4'-P energy: -16.816 tors. eta vs tors. theta energy: -43.073 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -473.391189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.391189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.215608 (E_RNA) where: Base-Base interactions energy: -349.672 where: short stacking energy: -127.765 Base-Backbone interact. energy: 2.512 local terms energy: -131.054855 where: bonds (distance) C4'-P energy: -24.465 bonds (distance) P-C4' energy: -23.200 flat angles C4'-P-C4' energy: -27.017 flat angles P-C4'-P energy: -19.297 tors. eta vs tors. theta energy: -37.075 Dist. restrs. and SS energy: 4.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -504.645279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.645279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.709240 (E_RNA) where: Base-Base interactions energy: -370.949 where: short stacking energy: -135.384 Base-Backbone interact. energy: -0.299 local terms energy: -134.461081 where: bonds (distance) C4'-P energy: -20.475 bonds (distance) P-C4' energy: -29.061 flat angles C4'-P-C4' energy: -27.051 flat angles P-C4'-P energy: -20.553 tors. eta vs tors. theta energy: -37.320 Dist. restrs. and SS energy: 1.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -472.340645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.340645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.765721 (E_RNA) where: Base-Base interactions energy: -339.462 where: short stacking energy: -126.104 Base-Backbone interact. energy: -0.084 local terms energy: -137.220057 where: bonds (distance) C4'-P energy: -23.803 bonds (distance) P-C4' energy: -25.552 flat angles C4'-P-C4' energy: -30.469 flat angles P-C4'-P energy: -19.933 tors. eta vs tors. theta energy: -37.463 Dist. restrs. and SS energy: 4.425 (S_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: 80 Temperature: 0.900000 Total energy: -597.468817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.468817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.840483 (E_RNA) where: Base-Base interactions energy: -432.122 where: short stacking energy: -168.722 Base-Backbone interact. energy: -0.002 local terms energy: -165.716653 where: bonds (distance) C4'-P energy: -26.334 bonds (distance) P-C4' energy: -31.051 flat angles C4'-P-C4' energy: -31.868 flat angles P-C4'-P energy: -26.916 tors. eta vs tors. theta energy: -49.548 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: 2, replica: 10 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -589.817124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.817124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.104712 (E_RNA) where: Base-Base interactions energy: -427.211 where: short stacking energy: -165.241 Base-Backbone interact. energy: -0.011 local terms energy: -162.882697 where: bonds (distance) C4'-P energy: -22.492 bonds (distance) P-C4' energy: -29.314 flat angles C4'-P-C4' energy: -34.774 flat angles P-C4'-P energy: -23.619 tors. eta vs tors. theta energy: -52.684 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: 80 Temperature: 1.000000 Total energy: -571.257544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.257544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.259690 (E_RNA) where: Base-Base interactions energy: -415.958 where: short stacking energy: -155.190 Base-Backbone interact. energy: -0.002 local terms energy: -155.621221 where: bonds (distance) C4'-P energy: -24.439 bonds (distance) P-C4' energy: -21.429 flat angles C4'-P-C4' energy: -34.074 flat angles P-C4'-P energy: -26.195 tors. eta vs tors. theta energy: -49.484 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.321 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -570.349030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.349030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.728057 (E_RNA) where: Base-Base interactions energy: -412.159 where: short stacking energy: -154.047 Base-Backbone interact. energy: -0.000 local terms energy: -158.568460 where: bonds (distance) C4'-P energy: -28.494 bonds (distance) P-C4' energy: -26.962 flat angles C4'-P-C4' energy: -30.970 flat angles P-C4'-P energy: -23.931 tors. eta vs tors. theta energy: -48.212 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -565.373318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.373318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.850680 (E_RNA) where: Base-Base interactions energy: -417.410 where: short stacking energy: -167.249 Base-Backbone interact. energy: -0.000 local terms energy: -148.440698 where: bonds (distance) C4'-P energy: -23.288 bonds (distance) P-C4' energy: -18.309 flat angles C4'-P-C4' energy: -30.451 flat angles P-C4'-P energy: -26.309 tors. eta vs tors. theta energy: -50.083 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: 5 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -560.865627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.865627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.783493 (E_RNA) where: Base-Base interactions energy: -397.056 where: short stacking energy: -150.791 Base-Backbone interact. energy: -0.000 local terms energy: -165.955885 where: bonds (distance) C4'-P energy: -30.496 bonds (distance) P-C4' energy: -27.625 flat angles C4'-P-C4' energy: -33.707 flat angles P-C4'-P energy: -25.021 tors. eta vs tors. theta energy: -49.106 Dist. restrs. and SS energy: 0.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.229 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -540.738572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.738572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.085779 (E_RNA) where: Base-Base interactions energy: -392.340 where: short stacking energy: -144.989 Base-Backbone interact. energy: -0.145 local terms energy: -148.600348 where: bonds (distance) C4'-P energy: -28.601 bonds (distance) P-C4' energy: -25.984 flat angles C4'-P-C4' energy: -26.273 flat angles P-C4'-P energy: -24.055 tors. eta vs tors. theta energy: -43.688 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -488.587834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.587834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.657469 (E_RNA) where: Base-Base interactions energy: -357.931 where: short stacking energy: -129.412 Base-Backbone interact. energy: 1.707 local terms energy: -133.833025 where: bonds (distance) C4'-P energy: -17.763 bonds (distance) P-C4' energy: -29.572 flat angles C4'-P-C4' energy: -26.964 flat angles P-C4'-P energy: -20.282 tors. eta vs tors. theta energy: -39.252 Dist. restrs. and SS energy: 1.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.400 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -478.578261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.578261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.985778 (E_RNA) where: Base-Base interactions energy: -367.863 where: short stacking energy: -137.501 Base-Backbone interact. energy: 8.712 local terms energy: -120.834958 where: bonds (distance) C4'-P energy: -28.966 bonds (distance) P-C4' energy: -20.016 flat angles C4'-P-C4' energy: -18.299 flat angles P-C4'-P energy: -18.275 tors. eta vs tors. theta energy: -35.279 Dist. restrs. and SS energy: 1.408 (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: 6 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -468.960841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.960841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.366402 (E_RNA) where: Base-Base interactions energy: -344.836 where: short stacking energy: -129.165 Base-Backbone interact. energy: -0.311 local terms energy: -128.219511 where: bonds (distance) C4'-P energy: -29.982 bonds (distance) P-C4' energy: -20.217 flat angles C4'-P-C4' energy: -21.308 flat angles P-C4'-P energy: -20.549 tors. eta vs tors. theta energy: -36.164 Dist. restrs. and SS energy: 4.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -593.497729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.497729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.531617 (E_RNA) where: Base-Base interactions energy: -422.911 where: short stacking energy: -160.174 Base-Backbone interact. energy: -0.001 local terms energy: -170.620248 where: bonds (distance) C4'-P energy: -31.194 bonds (distance) P-C4' energy: -32.545 flat angles C4'-P-C4' energy: -34.026 flat angles P-C4'-P energy: -22.098 tors. eta vs tors. theta energy: -50.757 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -583.280805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.280805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.851446 (E_RNA) where: Base-Base interactions energy: -423.982 where: short stacking energy: -164.697 Base-Backbone interact. energy: -0.259 local terms energy: -160.123876 where: bonds (distance) C4'-P energy: -23.642 bonds (distance) P-C4' energy: -29.932 flat angles C4'-P-C4' energy: -31.671 flat angles P-C4'-P energy: -27.261 tors. eta vs tors. theta energy: -47.619 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.513 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -577.676459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.676459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.006852 (E_RNA) where: Base-Base interactions energy: -432.948 where: short stacking energy: -164.252 Base-Backbone interact. energy: -0.003 local terms energy: -145.055442 where: bonds (distance) C4'-P energy: -26.918 bonds (distance) P-C4' energy: -22.505 flat angles C4'-P-C4' energy: -29.502 flat angles P-C4'-P energy: -17.510 tors. eta vs tors. theta energy: -48.622 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -568.748450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.748450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.131824 (E_RNA) where: Base-Base interactions energy: -418.938 where: short stacking energy: -157.655 Base-Backbone interact. energy: -0.002 local terms energy: -151.069803 where: bonds (distance) C4'-P energy: -29.061 bonds (distance) P-C4' energy: -20.498 flat angles C4'-P-C4' energy: -27.116 flat angles P-C4'-P energy: -25.442 tors. eta vs tors. theta energy: -48.953 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.878 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -571.261930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.261930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.814400 (E_RNA) where: Base-Base interactions energy: -413.362 where: short stacking energy: -162.537 Base-Backbone interact. energy: -0.666 local terms energy: -157.786562 where: bonds (distance) C4'-P energy: -25.042 bonds (distance) P-C4' energy: -30.238 flat angles C4'-P-C4' energy: -29.189 flat angles P-C4'-P energy: -22.963 tors. eta vs tors. theta energy: -50.355 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: 6, replica: 8 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -543.436215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.436215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.667239 (E_RNA) where: Base-Base interactions energy: -398.621 where: short stacking energy: -149.858 Base-Backbone interact. energy: -0.292 local terms energy: -144.753660 where: bonds (distance) C4'-P energy: -24.487 bonds (distance) P-C4' energy: -22.870 flat angles C4'-P-C4' energy: -28.737 flat angles P-C4'-P energy: -23.560 tors. eta vs tors. theta energy: -45.099 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: 5 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -543.458722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.458722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.645702 (E_RNA) where: Base-Base interactions energy: -407.852 where: short stacking energy: -158.190 Base-Backbone interact. energy: -0.002 local terms energy: -136.323155 where: bonds (distance) C4'-P energy: -22.738 bonds (distance) P-C4' energy: -23.482 flat angles C4'-P-C4' energy: -24.471 flat angles P-C4'-P energy: -17.079 tors. eta vs tors. theta energy: -48.554 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.531 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -486.584823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.584823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.453449 (E_RNA) where: Base-Base interactions energy: -366.368 where: short stacking energy: -137.263 Base-Backbone interact. energy: 0.665 local terms energy: -121.750708 where: bonds (distance) C4'-P energy: -23.504 bonds (distance) P-C4' energy: -25.486 flat angles C4'-P-C4' energy: -22.805 flat angles P-C4'-P energy: -12.669 tors. eta vs tors. theta energy: -37.286 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: 9, replica: 1 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -487.059718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.059718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.493421 (E_RNA) where: Base-Base interactions energy: -356.610 where: short stacking energy: -128.807 Base-Backbone interact. energy: 0.199 local terms energy: -132.082981 where: bonds (distance) C4'-P energy: -26.765 bonds (distance) P-C4' energy: -22.900 flat angles C4'-P-C4' energy: -29.346 flat angles P-C4'-P energy: -17.302 tors. eta vs tors. theta energy: -35.769 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: 10, replica: 6 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -488.177554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.177554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.831739 (E_RNA) where: Base-Base interactions energy: -356.769 where: short stacking energy: -131.033 Base-Backbone interact. energy: -1.355 local terms energy: -130.707909 where: bonds (distance) C4'-P energy: -26.669 bonds (distance) P-C4' energy: -23.305 flat angles C4'-P-C4' energy: -23.958 flat angles P-C4'-P energy: -16.781 tors. eta vs tors. theta energy: -39.995 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: 1, replica: 9 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -598.358962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.358962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.477857 (E_RNA) where: Base-Base interactions energy: -430.155 where: short stacking energy: -170.229 Base-Backbone interact. energy: -0.020 local terms energy: -168.302373 where: bonds (distance) C4'-P energy: -26.607 bonds (distance) P-C4' energy: -30.184 flat angles C4'-P-C4' energy: -32.725 flat angles P-C4'-P energy: -27.479 tors. eta vs tors. theta energy: -51.307 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: 2 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -587.610795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.610795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.884064 (E_RNA) where: Base-Base interactions energy: -426.966 where: short stacking energy: -161.896 Base-Backbone interact. energy: -0.001 local terms energy: -160.917231 where: bonds (distance) C4'-P energy: -22.032 bonds (distance) P-C4' energy: -30.724 flat angles C4'-P-C4' energy: -31.991 flat angles P-C4'-P energy: -24.395 tors. eta vs tors. theta energy: -51.775 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: 3, replica: 3 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -577.561787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.561787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.786297 (E_RNA) where: Base-Base interactions energy: -417.779 where: short stacking energy: -158.365 Base-Backbone interact. energy: -0.005 local terms energy: -160.001882 where: bonds (distance) C4'-P energy: -25.480 bonds (distance) P-C4' energy: -30.563 flat angles C4'-P-C4' energy: -29.606 flat angles P-C4'-P energy: -23.378 tors. eta vs tors. theta energy: -50.975 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -571.253427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.253427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.744415 (E_RNA) where: Base-Base interactions energy: -410.421 where: short stacking energy: -157.864 Base-Backbone interact. energy: -0.001 local terms energy: -162.517583 where: bonds (distance) C4'-P energy: -26.735 bonds (distance) P-C4' energy: -30.316 flat angles C4'-P-C4' energy: -32.786 flat angles P-C4'-P energy: -23.340 tors. eta vs tors. theta energy: -49.341 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.196 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -552.057684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.057684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.589425 (E_RNA) where: Base-Base interactions energy: -408.250 where: short stacking energy: -152.924 Base-Backbone interact. energy: 0.172 local terms energy: -144.512152 where: bonds (distance) C4'-P energy: -25.615 bonds (distance) P-C4' energy: -22.577 flat angles C4'-P-C4' energy: -27.247 flat angles P-C4'-P energy: -23.890 tors. eta vs tors. theta energy: -45.183 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -570.246141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.246141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.766150 (E_RNA) where: Base-Base interactions energy: -409.805 where: short stacking energy: -159.051 Base-Backbone interact. energy: -0.005 local terms energy: -160.956884 where: bonds (distance) C4'-P energy: -24.452 bonds (distance) P-C4' energy: -31.615 flat angles C4'-P-C4' energy: -34.363 flat angles P-C4'-P energy: -19.197 tors. eta vs tors. theta energy: -51.330 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: 7, replica: 5 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -541.087284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.087284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.181283 (E_RNA) where: Base-Base interactions energy: -398.371 where: short stacking energy: -154.178 Base-Backbone interact. energy: -0.002 local terms energy: -143.808212 where: bonds (distance) C4'-P energy: -22.679 bonds (distance) P-C4' energy: -23.355 flat angles C4'-P-C4' energy: -26.162 flat angles P-C4'-P energy: -22.637 tors. eta vs tors. theta energy: -48.975 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: 4 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -495.529197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.529197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.850023 (E_RNA) where: Base-Base interactions energy: -373.041 where: short stacking energy: -130.311 Base-Backbone interact. energy: -0.650 local terms energy: -122.159008 where: bonds (distance) C4'-P energy: -18.566 bonds (distance) P-C4' energy: -21.865 flat angles C4'-P-C4' energy: -24.568 flat angles P-C4'-P energy: -21.713 tors. eta vs tors. theta energy: -35.447 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: 6 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -483.317325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.317325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.577055 (E_RNA) where: Base-Base interactions energy: -354.734 where: short stacking energy: -132.472 Base-Backbone interact. energy: -1.535 local terms energy: -130.308333 where: bonds (distance) C4'-P energy: -22.320 bonds (distance) P-C4' energy: -25.454 flat angles C4'-P-C4' energy: -23.413 flat angles P-C4'-P energy: -19.169 tors. eta vs tors. theta energy: -39.952 Dist. restrs. and SS energy: 3.260 (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: 1 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -477.457894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.457894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.464277 (E_RNA) where: Base-Base interactions energy: -365.633 where: short stacking energy: -130.844 Base-Backbone interact. energy: 2.474 local terms energy: -116.305491 where: bonds (distance) C4'-P energy: -24.592 bonds (distance) P-C4' energy: -15.190 flat angles C4'-P-C4' energy: -23.124 flat angles P-C4'-P energy: -13.029 tors. eta vs tors. theta energy: -40.370 Dist. restrs. and SS energy: 2.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -597.641648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.641648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.227048 (E_RNA) where: Base-Base interactions energy: -428.745 where: short stacking energy: -165.841 Base-Backbone interact. energy: -0.002 local terms energy: -169.479496 where: bonds (distance) C4'-P energy: -23.928 bonds (distance) P-C4' energy: -31.857 flat angles C4'-P-C4' energy: -34.405 flat angles P-C4'-P energy: -28.986 tors. eta vs tors. theta energy: -50.304 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: 3 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -576.266843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.266843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.555664 (E_RNA) where: Base-Base interactions energy: -423.119 where: short stacking energy: -159.722 Base-Backbone interact. energy: -0.246 local terms energy: -153.190946 where: bonds (distance) C4'-P energy: -26.845 bonds (distance) P-C4' energy: -25.192 flat angles C4'-P-C4' energy: -31.226 flat angles P-C4'-P energy: -21.177 tors. eta vs tors. theta energy: -48.751 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -574.077178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.077178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.263116 (E_RNA) where: Base-Base interactions energy: -415.359 where: short stacking energy: -159.965 Base-Backbone interact. energy: -0.006 local terms energy: -158.898517 where: bonds (distance) C4'-P energy: -30.143 bonds (distance) P-C4' energy: -29.146 flat angles C4'-P-C4' energy: -28.751 flat angles P-C4'-P energy: -20.468 tors. eta vs tors. theta energy: -50.390 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: 8 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -555.950439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.950439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.185274 (E_RNA) where: Base-Base interactions energy: -407.337 where: short stacking energy: -154.160 Base-Backbone interact. energy: -0.147 local terms energy: -148.701081 where: bonds (distance) C4'-P energy: -26.702 bonds (distance) P-C4' energy: -30.317 flat angles C4'-P-C4' energy: -23.293 flat angles P-C4'-P energy: -24.647 tors. eta vs tors. theta energy: -43.741 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: 5, replica: 10 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -566.758455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.758455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.910307 (E_RNA) where: Base-Base interactions energy: -412.643 where: short stacking energy: -159.494 Base-Backbone interact. energy: -0.240 local terms energy: -157.529122 where: bonds (distance) C4'-P energy: -23.938 bonds (distance) P-C4' energy: -24.520 flat angles C4'-P-C4' energy: -33.740 flat angles P-C4'-P energy: -24.634 tors. eta vs tors. theta energy: -50.697 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.502 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -560.020616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.020616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.400895 (E_RNA) where: Base-Base interactions energy: -406.127 where: short stacking energy: -154.937 Base-Backbone interact. energy: -0.001 local terms energy: -154.272076 where: bonds (distance) C4'-P energy: -28.388 bonds (distance) P-C4' energy: -20.996 flat angles C4'-P-C4' energy: -34.280 flat angles P-C4'-P energy: -23.059 tors. eta vs tors. theta energy: -47.550 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: 5 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -547.875595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.875595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.647886 (E_RNA) where: Base-Base interactions energy: -403.177 where: short stacking energy: -153.104 Base-Backbone interact. energy: -0.004 local terms energy: -145.466882 where: bonds (distance) C4'-P energy: -27.579 bonds (distance) P-C4' energy: -25.376 flat angles C4'-P-C4' energy: -25.811 flat angles P-C4'-P energy: -20.177 tors. eta vs tors. theta energy: -46.523 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -507.785363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.785363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.270012 (E_RNA) where: Base-Base interactions energy: -374.034 where: short stacking energy: -140.311 Base-Backbone interact. energy: -0.472 local terms energy: -134.763774 where: bonds (distance) C4'-P energy: -23.068 bonds (distance) P-C4' energy: -20.830 flat angles C4'-P-C4' energy: -29.122 flat angles P-C4'-P energy: -22.173 tors. eta vs tors. theta energy: -39.572 Dist. restrs. and SS energy: 1.485 (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: 4 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -468.090822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.090822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.348867 (E_RNA) where: Base-Base interactions energy: -354.231 where: short stacking energy: -127.206 Base-Backbone interact. energy: -3.053 local terms energy: -113.064935 where: bonds (distance) C4'-P energy: -20.688 bonds (distance) P-C4' energy: -8.209 flat angles C4'-P-C4' energy: -28.808 flat angles P-C4'-P energy: -15.519 tors. eta vs tors. theta energy: -39.841 Dist. restrs. and SS energy: 2.258 (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: 1 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -466.560495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.560495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.343103 (E_RNA) where: Base-Base interactions energy: -343.982 where: short stacking energy: -126.498 Base-Backbone interact. energy: 1.595 local terms energy: -126.955704 where: bonds (distance) C4'-P energy: -12.126 bonds (distance) P-C4' energy: -26.466 flat angles C4'-P-C4' energy: -28.566 flat angles P-C4'-P energy: -21.088 tors. eta vs tors. theta energy: -38.710 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: 1, replica: 3 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -577.139095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.139095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.546440 (E_RNA) where: Base-Base interactions energy: -422.756 where: short stacking energy: -156.958 Base-Backbone interact. energy: -0.109 local terms energy: -154.681036 where: bonds (distance) C4'-P energy: -25.899 bonds (distance) P-C4' energy: -31.065 flat angles C4'-P-C4' energy: -29.798 flat angles P-C4'-P energy: -19.012 tors. eta vs tors. theta energy: -48.907 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -583.616927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.616927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.185538 (E_RNA) where: Base-Base interactions energy: -419.082 where: short stacking energy: -162.908 Base-Backbone interact. energy: -0.045 local terms energy: -165.058267 where: bonds (distance) C4'-P energy: -28.211 bonds (distance) P-C4' energy: -31.100 flat angles C4'-P-C4' energy: -33.328 flat angles P-C4'-P energy: -19.133 tors. eta vs tors. theta energy: -53.285 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: 8 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -566.122314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.122314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.379125 (E_RNA) where: Base-Base interactions energy: -417.682 where: short stacking energy: -154.242 Base-Backbone interact. energy: -0.005 local terms energy: -148.692636 where: bonds (distance) C4'-P energy: -21.372 bonds (distance) P-C4' energy: -20.977 flat angles C4'-P-C4' energy: -32.982 flat angles P-C4'-P energy: -24.744 tors. eta vs tors. theta energy: -48.618 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: 4, replica: 2 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -577.804130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.804130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.986707 (E_RNA) where: Base-Base interactions energy: -422.255 where: short stacking energy: -159.588 Base-Backbone interact. energy: -0.290 local terms energy: -155.441270 where: bonds (distance) C4'-P energy: -28.044 bonds (distance) P-C4' energy: -24.131 flat angles C4'-P-C4' energy: -30.780 flat angles P-C4'-P energy: -21.763 tors. eta vs tors. theta energy: -50.722 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: 5, replica: 7 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -556.394910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.394910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.867815 (E_RNA) where: Base-Base interactions energy: -409.158 where: short stacking energy: -163.806 Base-Backbone interact. energy: -0.003 local terms energy: -147.707374 where: bonds (distance) C4'-P energy: -21.026 bonds (distance) P-C4' energy: -20.445 flat angles C4'-P-C4' energy: -32.020 flat angles P-C4'-P energy: -23.771 tors. eta vs tors. theta energy: -50.445 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: 10 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -559.592340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.592340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.765941 (E_RNA) where: Base-Base interactions energy: -411.811 where: short stacking energy: -162.040 Base-Backbone interact. energy: -0.003 local terms energy: -147.951563 where: bonds (distance) C4'-P energy: -27.366 bonds (distance) P-C4' energy: -21.278 flat angles C4'-P-C4' energy: -30.288 flat angles P-C4'-P energy: -21.280 tors. eta vs tors. theta energy: -47.739 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: 84 Temperature: 1.200000 Total energy: -554.612681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.612681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.896762 (E_RNA) where: Base-Base interactions energy: -392.397 where: short stacking energy: -148.087 Base-Backbone interact. energy: -0.000 local terms energy: -162.500134 where: bonds (distance) C4'-P energy: -26.152 bonds (distance) P-C4' energy: -30.895 flat angles C4'-P-C4' energy: -29.324 flat angles P-C4'-P energy: -26.020 tors. eta vs tors. theta energy: -50.109 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: 6 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -500.254277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.254277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.035606 (E_RNA) where: Base-Base interactions energy: -368.561 where: short stacking energy: -136.831 Base-Backbone interact. energy: 5.315 local terms energy: -137.789302 where: bonds (distance) C4'-P energy: -21.586 bonds (distance) P-C4' energy: -27.895 flat angles C4'-P-C4' energy: -26.672 flat angles P-C4'-P energy: -20.428 tors. eta vs tors. theta energy: -41.208 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -486.644803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.644803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.562076 (E_RNA) where: Base-Base interactions energy: -354.591 where: short stacking energy: -126.473 Base-Backbone interact. energy: -0.719 local terms energy: -133.252350 where: bonds (distance) C4'-P energy: -13.864 bonds (distance) P-C4' energy: -30.247 flat angles C4'-P-C4' energy: -31.640 flat angles P-C4'-P energy: -18.371 tors. eta vs tors. theta energy: -39.132 Dist. restrs. and SS energy: 1.917 (S_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: 84 Temperature: 1.350000 Total energy: -474.303400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.303400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.380114 (E_RNA) where: Base-Base interactions energy: -357.386 where: short stacking energy: -127.452 Base-Backbone interact. energy: -0.380 local terms energy: -119.613558 where: bonds (distance) C4'-P energy: -24.123 bonds (distance) P-C4' energy: -13.794 flat angles C4'-P-C4' energy: -25.173 flat angles P-C4'-P energy: -21.292 tors. eta vs tors. theta energy: -35.231 Dist. restrs. and SS energy: 3.077 (S_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: 85 Temperature: 0.900000 Total energy: -578.903287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.903287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.343458 (E_RNA) where: Base-Base interactions energy: -414.995 where: short stacking energy: -159.196 Base-Backbone interact. energy: -0.194 local terms energy: -164.154413 where: bonds (distance) C4'-P energy: -33.925 bonds (distance) P-C4' energy: -26.594 flat angles C4'-P-C4' energy: -31.500 flat angles P-C4'-P energy: -21.641 tors. eta vs tors. theta energy: -50.495 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: 2, replica: 9 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -584.777516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.777516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.933203 (E_RNA) where: Base-Base interactions energy: -422.211 where: short stacking energy: -164.182 Base-Backbone interact. energy: -0.004 local terms energy: -162.718727 where: bonds (distance) C4'-P energy: -26.099 bonds (distance) P-C4' energy: -29.960 flat angles C4'-P-C4' energy: -31.104 flat angles P-C4'-P energy: -22.949 tors. eta vs tors. theta energy: -52.607 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: 8 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -573.195872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.195872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.343460 (E_RNA) where: Base-Base interactions energy: -416.762 where: short stacking energy: -162.223 Base-Backbone interact. energy: -0.027 local terms energy: -156.554102 where: bonds (distance) C4'-P energy: -27.989 bonds (distance) P-C4' energy: -26.411 flat angles C4'-P-C4' energy: -30.745 flat angles P-C4'-P energy: -24.632 tors. eta vs tors. theta energy: -46.776 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: 7 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -581.365402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.365402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.823550 (E_RNA) where: Base-Base interactions energy: -420.721 where: short stacking energy: -167.454 Base-Backbone interact. energy: -0.006 local terms energy: -161.095629 where: bonds (distance) C4'-P energy: -26.732 bonds (distance) P-C4' energy: -29.525 flat angles C4'-P-C4' energy: -32.745 flat angles P-C4'-P energy: -20.943 tors. eta vs tors. theta energy: -51.150 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: 2 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -546.814183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.814183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.431183 (E_RNA) where: Base-Base interactions energy: -403.121 where: short stacking energy: -154.705 Base-Backbone interact. energy: -0.006 local terms energy: -146.591613 where: bonds (distance) C4'-P energy: -20.559 bonds (distance) P-C4' energy: -28.401 flat angles C4'-P-C4' energy: -27.648 flat angles P-C4'-P energy: -23.186 tors. eta vs tors. theta energy: -46.797 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.288 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -558.897516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.897516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.045171 (E_RNA) where: Base-Base interactions energy: -416.196 where: short stacking energy: -162.071 Base-Backbone interact. energy: -0.000 local terms energy: -142.848388 where: bonds (distance) C4'-P energy: -20.804 bonds (distance) P-C4' energy: -21.848 flat angles C4'-P-C4' energy: -30.939 flat angles P-C4'-P energy: -19.882 tors. eta vs tors. theta energy: -49.375 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: 10 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -544.997375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.997375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.487187 (E_RNA) where: Base-Base interactions energy: -396.730 where: short stacking energy: -146.421 Base-Backbone interact. energy: -0.001 local terms energy: -148.756007 where: bonds (distance) C4'-P energy: -22.267 bonds (distance) P-C4' energy: -21.285 flat angles C4'-P-C4' energy: -33.663 flat angles P-C4'-P energy: -20.404 tors. eta vs tors. theta energy: -51.137 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: 6 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -491.580415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.580415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.836771 (E_RNA) where: Base-Base interactions energy: -372.054 where: short stacking energy: -138.625 Base-Backbone interact. energy: -0.673 local terms energy: -120.171954 where: bonds (distance) C4'-P energy: -18.597 bonds (distance) P-C4' energy: -17.101 flat angles C4'-P-C4' energy: -27.020 flat angles P-C4'-P energy: -18.830 tors. eta vs tors. theta energy: -38.623 Dist. restrs. and SS energy: 1.256 (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: 1 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -465.783179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.783179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.746559 (E_RNA) where: Base-Base interactions energy: -344.901 where: short stacking energy: -127.268 Base-Backbone interact. energy: -0.696 local terms energy: -126.149870 where: bonds (distance) C4'-P energy: -24.646 bonds (distance) P-C4' energy: -20.475 flat angles C4'-P-C4' energy: -24.860 flat angles P-C4'-P energy: -18.983 tors. eta vs tors. theta energy: -37.185 Dist. restrs. and SS energy: 5.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -463.531572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.531572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.429566 (E_RNA) where: Base-Base interactions energy: -349.242 where: short stacking energy: -138.444 Base-Backbone interact. energy: -0.443 local terms energy: -116.744839 where: bonds (distance) C4'-P energy: -15.842 bonds (distance) P-C4' energy: -19.423 flat angles C4'-P-C4' energy: -25.932 flat angles P-C4'-P energy: -17.336 tors. eta vs tors. theta energy: -38.211 Dist. restrs. and SS energy: 2.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -583.639757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.639757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.781742 (E_RNA) where: Base-Base interactions energy: -431.964 where: short stacking energy: -164.330 Base-Backbone interact. energy: -0.002 local terms energy: -151.815542 where: bonds (distance) C4'-P energy: -19.152 bonds (distance) P-C4' energy: -25.980 flat angles C4'-P-C4' energy: -31.462 flat angles P-C4'-P energy: -25.709 tors. eta vs tors. theta energy: -49.512 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: 2, replica: 3 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -574.518479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.518479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.005713 (E_RNA) where: Base-Base interactions energy: -415.707 where: short stacking energy: -158.765 Base-Backbone interact. energy: -0.406 local terms energy: -158.892682 where: bonds (distance) C4'-P energy: -29.982 bonds (distance) P-C4' energy: -23.491 flat angles C4'-P-C4' energy: -32.040 flat angles P-C4'-P energy: -23.476 tors. eta vs tors. theta energy: -49.904 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: 3, replica: 7 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -576.720820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.720820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.062387 (E_RNA) where: Base-Base interactions energy: -415.814 where: short stacking energy: -159.570 Base-Backbone interact. energy: -0.006 local terms energy: -161.242238 where: bonds (distance) C4'-P energy: -24.985 bonds (distance) P-C4' energy: -34.386 flat angles C4'-P-C4' energy: -30.973 flat angles P-C4'-P energy: -20.411 tors. eta vs tors. theta energy: -50.486 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: 8 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -561.685236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.685236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.099882 (E_RNA) where: Base-Base interactions energy: -411.391 where: short stacking energy: -158.390 Base-Backbone interact. energy: -0.722 local terms energy: -149.986392 where: bonds (distance) C4'-P energy: -24.965 bonds (distance) P-C4' energy: -24.823 flat angles C4'-P-C4' energy: -30.339 flat angles P-C4'-P energy: -20.062 tors. eta vs tors. theta energy: -49.797 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: 5, replica: 5 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -572.625027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.625027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.066363 (E_RNA) where: Base-Base interactions energy: -417.140 where: short stacking energy: -161.639 Base-Backbone interact. energy: -0.001 local terms energy: -156.014446 where: bonds (distance) C4'-P energy: -25.898 bonds (distance) P-C4' energy: -27.895 flat angles C4'-P-C4' energy: -30.089 flat angles P-C4'-P energy: -22.315 tors. eta vs tors. theta energy: -49.817 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -542.628633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.628633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.105047 (E_RNA) where: Base-Base interactions energy: -402.349 where: short stacking energy: -147.646 Base-Backbone interact. energy: -0.164 local terms energy: -145.708332 where: bonds (distance) C4'-P energy: -25.024 bonds (distance) P-C4' energy: -24.001 flat angles C4'-P-C4' energy: -31.789 flat angles P-C4'-P energy: -16.059 tors. eta vs tors. theta energy: -48.836 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.116 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -549.811459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.811459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.548262 (E_RNA) where: Base-Base interactions energy: -395.311 where: short stacking energy: -155.045 Base-Backbone interact. energy: 0.765 local terms energy: -156.001748 where: bonds (distance) C4'-P energy: -22.000 bonds (distance) P-C4' energy: -33.278 flat angles C4'-P-C4' energy: -30.681 flat angles P-C4'-P energy: -20.403 tors. eta vs tors. theta energy: -49.641 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -500.194182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.194182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.703816 (E_RNA) where: Base-Base interactions energy: -369.234 where: short stacking energy: -131.632 Base-Backbone interact. energy: 0.569 local terms energy: -134.039588 where: bonds (distance) C4'-P energy: -20.215 bonds (distance) P-C4' energy: -27.926 flat angles C4'-P-C4' energy: -24.538 flat angles P-C4'-P energy: -20.961 tors. eta vs tors. theta energy: -40.399 Dist. restrs. and SS energy: 2.510 (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: 1 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -478.698700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.698700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.660177 (E_RNA) where: Base-Base interactions energy: -354.617 where: short stacking energy: -128.315 Base-Backbone interact. energy: 3.463 local terms energy: -129.506603 where: bonds (distance) C4'-P energy: -26.486 bonds (distance) P-C4' energy: -22.269 flat angles C4'-P-C4' energy: -25.730 flat angles P-C4'-P energy: -16.764 tors. eta vs tors. theta energy: -38.257 Dist. restrs. and SS energy: 1.961 (S_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: 86 Temperature: 1.350000 Total energy: -462.162699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.162699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.003407 (E_RNA) where: Base-Base interactions energy: -347.307 where: short stacking energy: -122.035 Base-Backbone interact. energy: 5.474 local terms energy: -121.170170 where: bonds (distance) C4'-P energy: -16.121 bonds (distance) P-C4' energy: -18.637 flat angles C4'-P-C4' energy: -25.278 flat angles P-C4'-P energy: -23.615 tors. eta vs tors. theta energy: -37.519 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -591.917389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.917389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.307752 (E_RNA) where: Base-Base interactions energy: -426.327 where: short stacking energy: -166.819 Base-Backbone interact. energy: -0.003 local terms energy: -165.977444 where: bonds (distance) C4'-P energy: -30.188 bonds (distance) P-C4' energy: -30.039 flat angles C4'-P-C4' energy: -32.330 flat angles P-C4'-P energy: -21.167 tors. eta vs tors. theta energy: -52.255 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: 2, replica: 7 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -591.965433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.965433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.357624 (E_RNA) where: Base-Base interactions energy: -425.558 where: short stacking energy: -156.109 Base-Backbone interact. energy: -0.044 local terms energy: -166.755369 where: bonds (distance) C4'-P energy: -28.124 bonds (distance) P-C4' energy: -30.119 flat angles C4'-P-C4' energy: -30.872 flat angles P-C4'-P energy: -25.755 tors. eta vs tors. theta energy: -51.885 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -564.672267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.672267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.981297 (E_RNA) where: Base-Base interactions energy: -414.447 where: short stacking energy: -159.487 Base-Backbone interact. energy: -0.601 local terms energy: -150.504231 where: bonds (distance) C4'-P energy: -26.124 bonds (distance) P-C4' energy: -26.864 flat angles C4'-P-C4' energy: -29.049 flat angles P-C4'-P energy: -20.724 tors. eta vs tors. theta energy: -47.744 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.571 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -573.817721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.817721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.073860 (E_RNA) where: Base-Base interactions energy: -413.693 where: short stacking energy: -159.801 Base-Backbone interact. energy: -0.047 local terms energy: -160.333758 where: bonds (distance) C4'-P energy: -26.117 bonds (distance) P-C4' energy: -29.286 flat angles C4'-P-C4' energy: -33.399 flat angles P-C4'-P energy: -25.064 tors. eta vs tors. theta energy: -46.467 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: 87 Temperature: 1.100000 Total energy: -558.413994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.413994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.488565 (E_RNA) where: Base-Base interactions energy: -401.743 where: short stacking energy: -152.683 Base-Backbone interact. energy: -0.249 local terms energy: -158.511153 where: bonds (distance) C4'-P energy: -28.339 bonds (distance) P-C4' energy: -26.966 flat angles C4'-P-C4' energy: -34.511 flat angles P-C4'-P energy: -18.489 tors. eta vs tors. theta energy: -50.206 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.014 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -564.595508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.595508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.912569 (E_RNA) where: Base-Base interactions energy: -414.760 where: short stacking energy: -157.148 Base-Backbone interact. energy: -0.006 local terms energy: -154.251014 where: bonds (distance) C4'-P energy: -26.338 bonds (distance) P-C4' energy: -28.944 flat angles C4'-P-C4' energy: -29.236 flat angles P-C4'-P energy: -23.211 tors. eta vs tors. theta energy: -46.522 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.104 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -537.159969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.159969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.378214 (E_RNA) where: Base-Base interactions energy: -400.018 where: short stacking energy: -151.910 Base-Backbone interact. energy: -0.004 local terms energy: -138.355854 where: bonds (distance) C4'-P energy: -24.421 bonds (distance) P-C4' energy: -22.101 flat angles C4'-P-C4' energy: -28.374 flat angles P-C4'-P energy: -18.152 tors. eta vs tors. theta energy: -45.309 Dist. restrs. and SS energy: 1.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -491.123020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.123020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.102298 (E_RNA) where: Base-Base interactions energy: -353.640 where: short stacking energy: -133.398 Base-Backbone interact. energy: 0.295 local terms energy: -140.035785 where: bonds (distance) C4'-P energy: -26.557 bonds (distance) P-C4' energy: -25.513 flat angles C4'-P-C4' energy: -27.588 flat angles P-C4'-P energy: -22.321 tors. eta vs tors. theta energy: -38.056 Dist. restrs. and SS energy: 1.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.278 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -475.657509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.657509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.681924 (E_RNA) where: Base-Base interactions energy: -351.230 where: short stacking energy: -131.598 Base-Backbone interact. energy: 1.312 local terms energy: -126.981317 where: bonds (distance) C4'-P energy: -17.498 bonds (distance) P-C4' energy: -28.045 flat angles C4'-P-C4' energy: -24.681 flat angles P-C4'-P energy: -17.730 tors. eta vs tors. theta energy: -39.026 Dist. restrs. and SS energy: 1.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -473.732866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.732866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.757733 (E_RNA) where: Base-Base interactions energy: -350.682 where: short stacking energy: -123.257 Base-Backbone interact. energy: 1.497 local terms energy: -130.728890 where: bonds (distance) C4'-P energy: -20.894 bonds (distance) P-C4' energy: -23.551 flat angles C4'-P-C4' energy: -26.842 flat angles P-C4'-P energy: -18.415 tors. eta vs tors. theta energy: -41.027 Dist. restrs. and SS energy: 5.025 (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: 7 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -592.502685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.502685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.658525 (E_RNA) where: Base-Base interactions energy: -428.182 where: short stacking energy: -164.157 Base-Backbone interact. energy: -0.004 local terms energy: -164.472552 where: bonds (distance) C4'-P energy: -29.816 bonds (distance) P-C4' energy: -22.823 flat angles C4'-P-C4' energy: -30.526 flat angles P-C4'-P energy: -28.566 tors. eta vs tors. theta energy: -52.742 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: 2, replica: 9 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -580.755524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.755524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.184560 (E_RNA) where: Base-Base interactions energy: -421.798 where: short stacking energy: -162.927 Base-Backbone interact. energy: -0.001 local terms energy: -159.386041 where: bonds (distance) C4'-P energy: -27.369 bonds (distance) P-C4' energy: -24.314 flat angles C4'-P-C4' energy: -35.503 flat angles P-C4'-P energy: -21.048 tors. eta vs tors. theta energy: -51.153 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: 3, replica: 5 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -586.928666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.928666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.181542 (E_RNA) where: Base-Base interactions energy: -422.092 where: short stacking energy: -164.676 Base-Backbone interact. energy: -0.373 local terms energy: -164.716611 where: bonds (distance) C4'-P energy: -28.532 bonds (distance) P-C4' energy: -30.092 flat angles C4'-P-C4' energy: -32.744 flat angles P-C4'-P energy: -24.879 tors. eta vs tors. theta energy: -48.468 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: 88 Temperature: 1.050000 Total energy: -562.051186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.051186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.508498 (E_RNA) where: Base-Base interactions energy: -416.743 where: short stacking energy: -160.548 Base-Backbone interact. energy: -0.016 local terms energy: -145.749314 where: bonds (distance) C4'-P energy: -22.348 bonds (distance) P-C4' energy: -27.951 flat angles C4'-P-C4' energy: -24.683 flat angles P-C4'-P energy: -23.181 tors. eta vs tors. theta energy: -47.586 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: 5, replica: 8 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -547.712471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.712471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.843332 (E_RNA) where: Base-Base interactions energy: -406.363 where: short stacking energy: -155.909 Base-Backbone interact. energy: -0.234 local terms energy: -144.007041 where: bonds (distance) C4'-P energy: -19.736 bonds (distance) P-C4' energy: -30.701 flat angles C4'-P-C4' energy: -28.606 flat angles P-C4'-P energy: -16.692 tors. eta vs tors. theta energy: -48.273 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.760 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -552.518955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.518955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.187534 (E_RNA) where: Base-Base interactions energy: -400.561 where: short stacking energy: -147.926 Base-Backbone interact. energy: -0.012 local terms energy: -154.214772 where: bonds (distance) C4'-P energy: -21.656 bonds (distance) P-C4' energy: -26.276 flat angles C4'-P-C4' energy: -31.927 flat angles P-C4'-P energy: -25.977 tors. eta vs tors. theta energy: -48.379 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.600 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -533.869774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.869774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.159198 (E_RNA) where: Base-Base interactions energy: -404.079 where: short stacking energy: -154.650 Base-Backbone interact. energy: -0.004 local terms energy: -131.133998 where: bonds (distance) C4'-P energy: -15.457 bonds (distance) P-C4' energy: -23.106 flat angles C4'-P-C4' energy: -26.252 flat angles P-C4'-P energy: -22.179 tors. eta vs tors. theta energy: -44.140 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.058 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -484.066855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.066855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.517181 (E_RNA) where: Base-Base interactions energy: -360.346 where: short stacking energy: -135.692 Base-Backbone interact. energy: -0.799 local terms energy: -124.372124 where: bonds (distance) C4'-P energy: -18.559 bonds (distance) P-C4' energy: -22.531 flat angles C4'-P-C4' energy: -24.613 flat angles P-C4'-P energy: -19.941 tors. eta vs tors. theta energy: -38.729 Dist. restrs. and SS energy: 1.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -484.824683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.824683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.519729 (E_RNA) where: Base-Base interactions energy: -367.915 where: short stacking energy: -136.880 Base-Backbone interact. energy: -0.592 local terms energy: -117.012648 where: bonds (distance) C4'-P energy: -14.220 bonds (distance) P-C4' energy: -19.910 flat angles C4'-P-C4' energy: -25.446 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -38.958 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -458.210174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.210174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.297242 (E_RNA) where: Base-Base interactions energy: -347.771 where: short stacking energy: -129.517 Base-Backbone interact. energy: 4.161 local terms energy: -116.402770 where: bonds (distance) C4'-P energy: -19.458 bonds (distance) P-C4' energy: -11.707 flat angles C4'-P-C4' energy: -21.936 flat angles P-C4'-P energy: -21.557 tors. eta vs tors. theta energy: -41.745 Dist. restrs. and SS energy: 1.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.716 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -589.514671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.514671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.688738 (E_RNA) where: Base-Base interactions energy: -423.359 where: short stacking energy: -161.357 Base-Backbone interact. energy: -0.001 local terms energy: -166.328926 where: bonds (distance) C4'-P energy: -27.758 bonds (distance) P-C4' energy: -28.948 flat angles C4'-P-C4' energy: -34.786 flat angles P-C4'-P energy: -25.385 tors. eta vs tors. theta energy: -49.452 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: 9 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -586.365073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.365073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.478336 (E_RNA) where: Base-Base interactions energy: -427.254 where: short stacking energy: -163.527 Base-Backbone interact. energy: -0.001 local terms energy: -159.223371 where: bonds (distance) C4'-P energy: -26.274 bonds (distance) P-C4' energy: -25.755 flat angles C4'-P-C4' energy: -32.388 flat angles P-C4'-P energy: -23.680 tors. eta vs tors. theta energy: -51.126 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -580.391842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.391842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.775654 (E_RNA) where: Base-Base interactions energy: -418.976 where: short stacking energy: -156.635 Base-Backbone interact. energy: -0.156 local terms energy: -161.644209 where: bonds (distance) C4'-P energy: -26.033 bonds (distance) P-C4' energy: -28.096 flat angles C4'-P-C4' energy: -34.199 flat angles P-C4'-P energy: -21.281 tors. eta vs tors. theta energy: -52.034 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: 4, replica: 3 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -576.719732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.719732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.891924 (E_RNA) where: Base-Base interactions energy: -420.600 where: short stacking energy: -161.373 Base-Backbone interact. energy: -0.009 local terms energy: -156.282404 where: bonds (distance) C4'-P energy: -25.353 bonds (distance) P-C4' energy: -26.591 flat angles C4'-P-C4' energy: -28.025 flat angles P-C4'-P energy: -25.755 tors. eta vs tors. theta energy: -50.558 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: 89 Temperature: 1.100000 Total energy: -548.471367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.471367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.037491 (E_RNA) where: Base-Base interactions energy: -396.927 where: short stacking energy: -148.788 Base-Backbone interact. energy: -0.046 local terms energy: -154.081397 where: bonds (distance) C4'-P energy: -23.031 bonds (distance) P-C4' energy: -29.176 flat angles C4'-P-C4' energy: -29.217 flat angles P-C4'-P energy: -23.489 tors. eta vs tors. theta energy: -49.169 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.017 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -563.569007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.569007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.917806 (E_RNA) where: Base-Base interactions energy: -419.303 where: short stacking energy: -164.439 Base-Backbone interact. energy: -0.171 local terms energy: -145.439791 where: bonds (distance) C4'-P energy: -24.301 bonds (distance) P-C4' energy: -16.660 flat angles C4'-P-C4' energy: -31.734 flat angles P-C4'-P energy: -24.152 tors. eta vs tors. theta energy: -48.594 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.995 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -538.302958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.302958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.705648 (E_RNA) where: Base-Base interactions energy: -404.360 where: short stacking energy: -156.635 Base-Backbone interact. energy: -0.071 local terms energy: -136.076186 where: bonds (distance) C4'-P energy: -18.916 bonds (distance) P-C4' energy: -24.907 flat angles C4'-P-C4' energy: -26.997 flat angles P-C4'-P energy: -17.400 tors. eta vs tors. theta energy: -47.856 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.801 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -493.070393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.070393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.295919 (E_RNA) where: Base-Base interactions energy: -357.991 where: short stacking energy: -134.232 Base-Backbone interact. energy: -0.040 local terms energy: -137.265608 where: bonds (distance) C4'-P energy: -25.336 bonds (distance) P-C4' energy: -24.928 flat angles C4'-P-C4' energy: -30.727 flat angles P-C4'-P energy: -21.940 tors. eta vs tors. theta energy: -34.335 Dist. restrs. and SS energy: 2.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -500.335924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.335924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.715728 (E_RNA) where: Base-Base interactions energy: -368.851 where: short stacking energy: -135.594 Base-Backbone interact. energy: -0.459 local terms energy: -135.405798 where: bonds (distance) C4'-P energy: -26.933 bonds (distance) P-C4' energy: -28.182 flat angles C4'-P-C4' energy: -24.200 flat angles P-C4'-P energy: -20.440 tors. eta vs tors. theta energy: -35.651 Dist. restrs. and SS energy: 4.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -462.716519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.716519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.363938 (E_RNA) where: Base-Base interactions energy: -340.322 where: short stacking energy: -127.287 Base-Backbone interact. energy: 1.071 local terms energy: -127.535283 where: bonds (distance) C4'-P energy: -18.299 bonds (distance) P-C4' energy: -22.079 flat angles C4'-P-C4' energy: -26.096 flat angles P-C4'-P energy: -22.131 tors. eta vs tors. theta energy: -38.931 Dist. restrs. and SS energy: 3.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.423 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -590.876186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.876186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.318715 (E_RNA) where: Base-Base interactions energy: -417.127 where: short stacking energy: -159.911 Base-Backbone interact. energy: -0.001 local terms energy: -174.190601 where: bonds (distance) C4'-P energy: -31.759 bonds (distance) P-C4' energy: -30.074 flat angles C4'-P-C4' energy: -34.612 flat angles P-C4'-P energy: -26.696 tors. eta vs tors. theta energy: -51.049 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -589.151482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.151482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.202933 (E_RNA) where: Base-Base interactions energy: -422.545 where: short stacking energy: -165.500 Base-Backbone interact. energy: -0.001 local terms energy: -166.657427 where: bonds (distance) C4'-P energy: -31.204 bonds (distance) P-C4' energy: -30.064 flat angles C4'-P-C4' energy: -32.377 flat angles P-C4'-P energy: -22.923 tors. eta vs tors. theta energy: -50.090 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -577.766130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.766130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.950996 (E_RNA) where: Base-Base interactions energy: -419.843 where: short stacking energy: -155.422 Base-Backbone interact. energy: -0.002 local terms energy: -158.106846 where: bonds (distance) C4'-P energy: -22.550 bonds (distance) P-C4' energy: -29.657 flat angles C4'-P-C4' energy: -32.334 flat angles P-C4'-P energy: -23.435 tors. eta vs tors. theta energy: -50.130 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: 5 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -571.949773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.949773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.255837 (E_RNA) where: Base-Base interactions energy: -414.162 where: short stacking energy: -158.463 Base-Backbone interact. energy: -0.001 local terms energy: -158.093065 where: bonds (distance) C4'-P energy: -24.358 bonds (distance) P-C4' energy: -25.602 flat angles C4'-P-C4' energy: -33.850 flat angles P-C4'-P energy: -23.207 tors. eta vs tors. theta energy: -51.076 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: 2 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -561.198537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.198537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.646683 (E_RNA) where: Base-Base interactions energy: -411.111 where: short stacking energy: -158.323 Base-Backbone interact. energy: -0.001 local terms energy: -152.543755 where: bonds (distance) C4'-P energy: -22.804 bonds (distance) P-C4' energy: -26.034 flat angles C4'-P-C4' energy: -33.353 flat angles P-C4'-P energy: -22.696 tors. eta vs tors. theta energy: -47.657 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.010 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -540.631556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.631556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.794974 (E_RNA) where: Base-Base interactions energy: -401.230 where: short stacking energy: -146.055 Base-Backbone interact. energy: -0.004 local terms energy: -139.965703 where: bonds (distance) C4'-P energy: -25.713 bonds (distance) P-C4' energy: -23.143 flat angles C4'-P-C4' energy: -24.500 flat angles P-C4'-P energy: -20.753 tors. eta vs tors. theta energy: -45.856 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.404 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -546.032156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.032156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.371195 (E_RNA) where: Base-Base interactions energy: -406.115 where: short stacking energy: -150.776 Base-Backbone interact. energy: 0.214 local terms energy: -140.469863 where: bonds (distance) C4'-P energy: -16.867 bonds (distance) P-C4' energy: -24.800 flat angles C4'-P-C4' energy: -29.142 flat angles P-C4'-P energy: -23.654 tors. eta vs tors. theta energy: -46.007 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: 1 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -494.070559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.070559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.097173 (E_RNA) where: Base-Base interactions energy: -364.567 where: short stacking energy: -132.634 Base-Backbone interact. energy: -0.799 local terms energy: -131.935653 where: bonds (distance) C4'-P energy: -20.915 bonds (distance) P-C4' energy: -27.596 flat angles C4'-P-C4' energy: -25.729 flat angles P-C4'-P energy: -18.132 tors. eta vs tors. theta energy: -39.564 Dist. restrs. and SS energy: 3.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -480.810833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.810833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.536164 (E_RNA) where: Base-Base interactions energy: -361.192 where: short stacking energy: -141.002 Base-Backbone interact. energy: 0.269 local terms energy: -125.612535 where: bonds (distance) C4'-P energy: -22.375 bonds (distance) P-C4' energy: -14.025 flat angles C4'-P-C4' energy: -31.959 flat angles P-C4'-P energy: -17.883 tors. eta vs tors. theta energy: -39.371 Dist. restrs. and SS energy: 5.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -472.937293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.937293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.671729 (E_RNA) where: Base-Base interactions energy: -355.959 where: short stacking energy: -120.139 Base-Backbone interact. energy: 1.175 local terms energy: -118.886982 where: bonds (distance) C4'-P energy: -23.984 bonds (distance) P-C4' energy: -24.943 flat angles C4'-P-C4' energy: -22.949 flat angles P-C4'-P energy: -12.719 tors. eta vs tors. theta energy: -34.291 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: 1, replica: 7 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -591.627218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.627218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.749841 (E_RNA) where: Base-Base interactions energy: -429.991 where: short stacking energy: -167.594 Base-Backbone interact. energy: -0.004 local terms energy: -161.754477 where: bonds (distance) C4'-P energy: -30.003 bonds (distance) P-C4' energy: -20.339 flat angles C4'-P-C4' energy: -32.083 flat angles P-C4'-P energy: -26.234 tors. eta vs tors. theta energy: -53.096 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: 2, replica: 9 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -586.666891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.666891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.993930 (E_RNA) where: Base-Base interactions energy: -427.839 where: short stacking energy: -166.676 Base-Backbone interact. energy: -0.001 local terms energy: -159.153703 where: bonds (distance) C4'-P energy: -28.519 bonds (distance) P-C4' energy: -27.413 flat angles C4'-P-C4' energy: -32.638 flat angles P-C4'-P energy: -19.688 tors. eta vs tors. theta energy: -50.895 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: 3, replica: 3 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -578.160987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.160987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.366162 (E_RNA) where: Base-Base interactions energy: -423.701 where: short stacking energy: -162.031 Base-Backbone interact. energy: -0.000 local terms energy: -154.665000 where: bonds (distance) C4'-P energy: -18.997 bonds (distance) P-C4' energy: -32.064 flat angles C4'-P-C4' energy: -31.586 flat angles P-C4'-P energy: -23.933 tors. eta vs tors. theta energy: -48.085 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: 4, replica: 5 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -571.462476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.462476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.735310 (E_RNA) where: Base-Base interactions energy: -414.963 where: short stacking energy: -160.585 Base-Backbone interact. energy: -0.000 local terms energy: -156.772079 where: bonds (distance) C4'-P energy: -27.117 bonds (distance) P-C4' energy: -27.782 flat angles C4'-P-C4' energy: -32.725 flat angles P-C4'-P energy: -20.907 tors. eta vs tors. theta energy: -48.240 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: 5, replica: 2 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -558.723967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.723967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.958388 (E_RNA) where: Base-Base interactions energy: -411.431 where: short stacking energy: -155.792 Base-Backbone interact. energy: -0.164 local terms energy: -149.158108 where: bonds (distance) C4'-P energy: -25.386 bonds (distance) P-C4' energy: -22.534 flat angles C4'-P-C4' energy: -29.108 flat angles P-C4'-P energy: -23.222 tors. eta vs tors. theta energy: -48.908 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.796 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -534.555527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.555527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.057563 (E_RNA) where: Base-Base interactions energy: -390.400 where: short stacking energy: -148.960 Base-Backbone interact. energy: 0.283 local terms energy: -144.940494 where: bonds (distance) C4'-P energy: -23.067 bonds (distance) P-C4' energy: -24.372 flat angles C4'-P-C4' energy: -28.369 flat angles P-C4'-P energy: -20.141 tors. eta vs tors. theta energy: -48.993 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: 8 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -524.049986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.049986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.945828 (E_RNA) where: Base-Base interactions energy: -398.551 where: short stacking energy: -154.465 Base-Backbone interact. energy: -0.003 local terms energy: -127.219851 where: bonds (distance) C4'-P energy: -20.017 bonds (distance) P-C4' energy: -18.600 flat angles C4'-P-C4' energy: -28.748 flat angles P-C4'-P energy: -15.617 tors. eta vs tors. theta energy: -44.238 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.828 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -474.806550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.806550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.112280 (E_RNA) where: Base-Base interactions energy: -353.600 where: short stacking energy: -126.367 Base-Backbone interact. energy: -0.220 local terms energy: -129.368900 where: bonds (distance) C4'-P energy: -12.167 bonds (distance) P-C4' energy: -29.686 flat angles C4'-P-C4' energy: -31.216 flat angles P-C4'-P energy: -16.721 tors. eta vs tors. theta energy: -39.580 Dist. restrs. and SS energy: 7.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.076 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -487.766226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.766226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.777724 (E_RNA) where: Base-Base interactions energy: -357.223 where: short stacking energy: -120.869 Base-Backbone interact. energy: 2.892 local terms energy: -134.446831 where: bonds (distance) C4'-P energy: -19.944 bonds (distance) P-C4' energy: -29.427 flat angles C4'-P-C4' energy: -28.074 flat angles P-C4'-P energy: -19.669 tors. eta vs tors. theta energy: -37.333 Dist. restrs. and SS energy: 1.011 (S_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: 91 Temperature: 1.350000 Total energy: -471.576530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.576530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.674080 (E_RNA) where: Base-Base interactions energy: -345.765 where: short stacking energy: -118.624 Base-Backbone interact. energy: -0.516 local terms energy: -127.161398 where: bonds (distance) C4'-P energy: -27.514 bonds (distance) P-C4' energy: -18.757 flat angles C4'-P-C4' energy: -24.839 flat angles P-C4'-P energy: -15.313 tors. eta vs tors. theta energy: -40.738 Dist. restrs. and SS energy: 1.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.768 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -593.003600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.003600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.079397 (E_RNA) where: Base-Base interactions energy: -429.656 where: short stacking energy: -167.193 Base-Backbone interact. energy: -0.002 local terms energy: -163.422164 where: bonds (distance) C4'-P energy: -28.905 bonds (distance) P-C4' energy: -28.866 flat angles C4'-P-C4' energy: -31.387 flat angles P-C4'-P energy: -23.557 tors. eta vs tors. theta energy: -50.706 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: 7 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -587.005449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.005449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.321059 (E_RNA) where: Base-Base interactions energy: -422.358 where: short stacking energy: -162.987 Base-Backbone interact. energy: -0.001 local terms energy: -164.961331 where: bonds (distance) C4'-P energy: -29.232 bonds (distance) P-C4' energy: -30.628 flat angles C4'-P-C4' energy: -29.665 flat angles P-C4'-P energy: -25.201 tors. eta vs tors. theta energy: -50.235 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: 3, replica: 3 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -579.712135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.712135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.792944 (E_RNA) where: Base-Base interactions energy: -427.509 where: short stacking energy: -161.223 Base-Backbone interact. energy: -0.000 local terms energy: -152.283785 where: bonds (distance) C4'-P energy: -25.374 bonds (distance) P-C4' energy: -29.944 flat angles C4'-P-C4' energy: -30.506 flat angles P-C4'-P energy: -17.664 tors. eta vs tors. theta energy: -48.796 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: 5 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -566.825675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.825675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.858924 (E_RNA) where: Base-Base interactions energy: -411.161 where: short stacking energy: -156.630 Base-Backbone interact. energy: -0.894 local terms energy: -154.803909 where: bonds (distance) C4'-P energy: -20.156 bonds (distance) P-C4' energy: -26.468 flat angles C4'-P-C4' energy: -31.817 flat angles P-C4'-P energy: -25.504 tors. eta vs tors. theta energy: -50.859 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -552.119266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.119266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.400251 (E_RNA) where: Base-Base interactions energy: -402.315 where: short stacking energy: -151.104 Base-Backbone interact. energy: -0.013 local terms energy: -150.071908 where: bonds (distance) C4'-P energy: -29.198 bonds (distance) P-C4' energy: -20.535 flat angles C4'-P-C4' energy: -30.754 flat angles P-C4'-P energy: -21.530 tors. eta vs tors. theta energy: -48.055 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: 2 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -561.893626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.893626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.128958 (E_RNA) where: Base-Base interactions energy: -407.886 where: short stacking energy: -153.848 Base-Backbone interact. energy: -0.005 local terms energy: -154.237957 where: bonds (distance) C4'-P energy: -19.665 bonds (distance) P-C4' energy: -29.326 flat angles C4'-P-C4' energy: -31.319 flat angles P-C4'-P energy: -26.179 tors. eta vs tors. theta energy: -47.748 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: 92 Temperature: 1.200000 Total energy: -520.916397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.916397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.051762 (E_RNA) where: Base-Base interactions energy: -382.603 where: short stacking energy: -140.272 Base-Backbone interact. energy: -0.002 local terms energy: -138.446947 where: bonds (distance) C4'-P energy: -19.297 bonds (distance) P-C4' energy: -31.657 flat angles C4'-P-C4' energy: -27.313 flat angles P-C4'-P energy: -14.024 tors. eta vs tors. theta energy: -46.156 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -475.226891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.226891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.798909 (E_RNA) where: Base-Base interactions energy: -344.539 where: short stacking energy: -127.297 Base-Backbone interact. energy: 0.195 local terms energy: -133.180583 where: bonds (distance) C4'-P energy: -25.246 bonds (distance) P-C4' energy: -26.146 flat angles C4'-P-C4' energy: -23.598 flat angles P-C4'-P energy: -19.128 tors. eta vs tors. theta energy: -39.062 Dist. restrs. and SS energy: 1.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.725 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -481.995716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.995716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.656730 (E_RNA) where: Base-Base interactions energy: -350.555 where: short stacking energy: -131.698 Base-Backbone interact. energy: -0.351 local terms energy: -133.156728 where: bonds (distance) C4'-P energy: -23.848 bonds (distance) P-C4' energy: -21.343 flat angles C4'-P-C4' energy: -27.644 flat angles P-C4'-P energy: -20.414 tors. eta vs tors. theta energy: -39.908 Dist. restrs. and SS energy: 1.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.406 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -488.968684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.968684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.912616 (E_RNA) where: Base-Base interactions energy: -359.067 where: short stacking energy: -132.579 Base-Backbone interact. energy: 1.965 local terms energy: -134.810081 where: bonds (distance) C4'-P energy: -23.155 bonds (distance) P-C4' energy: -23.910 flat angles C4'-P-C4' energy: -28.347 flat angles P-C4'-P energy: -19.887 tors. eta vs tors. theta energy: -39.511 Dist. restrs. and SS energy: 2.944 (S_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: 93 Temperature: 0.900000 Total energy: -590.811773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.811773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.889823 (E_RNA) where: Base-Base interactions energy: -427.480 where: short stacking energy: -161.912 Base-Backbone interact. energy: -0.023 local terms energy: -163.387192 where: bonds (distance) C4'-P energy: -28.061 bonds (distance) P-C4' energy: -29.496 flat angles C4'-P-C4' energy: -29.878 flat angles P-C4'-P energy: -25.421 tors. eta vs tors. theta energy: -50.532 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: 93 Temperature: 0.950000 Total energy: -572.924582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.924582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.059446 (E_RNA) where: Base-Base interactions energy: -423.501 where: short stacking energy: -163.738 Base-Backbone interact. energy: -0.000 local terms energy: -149.557806 where: bonds (distance) C4'-P energy: -22.761 bonds (distance) P-C4' energy: -20.351 flat angles C4'-P-C4' energy: -33.226 flat angles P-C4'-P energy: -23.239 tors. eta vs tors. theta energy: -49.980 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -585.436800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.436800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.707857 (E_RNA) where: Base-Base interactions energy: -418.679 where: short stacking energy: -160.107 Base-Backbone interact. energy: -0.002 local terms energy: -167.027188 where: bonds (distance) C4'-P energy: -27.675 bonds (distance) P-C4' energy: -34.814 flat angles C4'-P-C4' energy: -32.360 flat angles P-C4'-P energy: -23.161 tors. eta vs tors. theta energy: -49.017 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -561.943512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.943512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.481307 (E_RNA) where: Base-Base interactions energy: -402.904 where: short stacking energy: -154.103 Base-Backbone interact. energy: -0.017 local terms energy: -159.559348 where: bonds (distance) C4'-P energy: -29.614 bonds (distance) P-C4' energy: -25.081 flat angles C4'-P-C4' energy: -33.473 flat angles P-C4'-P energy: -21.757 tors. eta vs tors. theta energy: -49.635 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -572.311413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.311413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.358055 (E_RNA) where: Base-Base interactions energy: -422.887 where: short stacking energy: -162.386 Base-Backbone interact. energy: -0.003 local terms energy: -149.468200 where: bonds (distance) C4'-P energy: -27.627 bonds (distance) P-C4' energy: -17.259 flat angles C4'-P-C4' energy: -28.036 flat angles P-C4'-P energy: -26.108 tors. eta vs tors. theta energy: -50.439 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: 6, replica: 2 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -555.321083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.321083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.379565 (E_RNA) where: Base-Base interactions energy: -408.103 where: short stacking energy: -152.476 Base-Backbone interact. energy: -0.052 local terms energy: -147.225227 where: bonds (distance) C4'-P energy: -20.670 bonds (distance) P-C4' energy: -26.919 flat angles C4'-P-C4' energy: -29.868 flat angles P-C4'-P energy: -19.949 tors. eta vs tors. theta energy: -49.820 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: 8 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -521.223757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.223757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.981479 (E_RNA) where: Base-Base interactions energy: -382.996 where: short stacking energy: -146.835 Base-Backbone interact. energy: -0.004 local terms energy: -139.844488 where: bonds (distance) C4'-P energy: -15.949 bonds (distance) P-C4' energy: -32.732 flat angles C4'-P-C4' energy: -26.906 flat angles P-C4'-P energy: -17.353 tors. eta vs tors. theta energy: -46.904 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.864 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -482.615815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.615815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.245212 (E_RNA) where: Base-Base interactions energy: -356.055 where: short stacking energy: -118.933 Base-Backbone interact. energy: -1.704 local terms energy: -125.486699 where: bonds (distance) C4'-P energy: -21.864 bonds (distance) P-C4' energy: -22.869 flat angles C4'-P-C4' energy: -30.110 flat angles P-C4'-P energy: -16.056 tors. eta vs tors. theta energy: -34.588 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: 9, replica: 6 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -483.287162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.287162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.886304 (E_RNA) where: Base-Base interactions energy: -357.105 where: short stacking energy: -133.994 Base-Backbone interact. energy: 3.710 local terms energy: -135.792971 where: bonds (distance) C4'-P energy: -27.278 bonds (distance) P-C4' energy: -27.799 flat angles C4'-P-C4' energy: -27.103 flat angles P-C4'-P energy: -15.076 tors. eta vs tors. theta energy: -38.537 Dist. restrs. and SS energy: 5.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.302 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -466.426856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.426856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.135294 (E_RNA) where: Base-Base interactions energy: -338.881 where: short stacking energy: -130.721 Base-Backbone interact. energy: -0.242 local terms energy: -131.295346 where: bonds (distance) C4'-P energy: -17.055 bonds (distance) P-C4' energy: -25.681 flat angles C4'-P-C4' energy: -28.654 flat angles P-C4'-P energy: -18.271 tors. eta vs tors. theta energy: -41.633 Dist. restrs. and SS energy: 3.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.282 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -587.198821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.198821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.318974 (E_RNA) where: Base-Base interactions energy: -435.181 where: short stacking energy: -166.980 Base-Backbone interact. energy: -0.123 local terms energy: -152.014962 where: bonds (distance) C4'-P energy: -19.347 bonds (distance) P-C4' energy: -28.603 flat angles C4'-P-C4' energy: -31.911 flat angles P-C4'-P energy: -22.551 tors. eta vs tors. theta energy: -49.604 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: 94 Temperature: 0.950000 Total energy: -575.687621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.687621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.260519 (E_RNA) where: Base-Base interactions energy: -413.733 where: short stacking energy: -157.320 Base-Backbone interact. energy: -0.002 local terms energy: -162.525472 where: bonds (distance) C4'-P energy: -26.450 bonds (distance) P-C4' energy: -33.329 flat angles C4'-P-C4' energy: -30.612 flat angles P-C4'-P energy: -23.582 tors. eta vs tors. theta energy: -48.551 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -578.209202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.209202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.750078 (E_RNA) where: Base-Base interactions energy: -421.097 where: short stacking energy: -161.893 Base-Backbone interact. energy: -0.002 local terms energy: -157.651161 where: bonds (distance) C4'-P energy: -29.324 bonds (distance) P-C4' energy: -22.046 flat angles C4'-P-C4' energy: -31.660 flat angles P-C4'-P energy: -21.545 tors. eta vs tors. theta energy: -53.077 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -554.068264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.068264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.620364 (E_RNA) where: Base-Base interactions energy: -405.843 where: short stacking energy: -151.535 Base-Backbone interact. energy: -0.011 local terms energy: -148.766355 where: bonds (distance) C4'-P energy: -28.238 bonds (distance) P-C4' energy: -26.812 flat angles C4'-P-C4' energy: -27.067 flat angles P-C4'-P energy: -19.718 tors. eta vs tors. theta energy: -46.931 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: 5, replica: 2 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -564.932305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.932305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.466464 (E_RNA) where: Base-Base interactions energy: -404.654 where: short stacking energy: -155.056 Base-Backbone interact. energy: -0.003 local terms energy: -160.809543 where: bonds (distance) C4'-P energy: -27.374 bonds (distance) P-C4' energy: -29.154 flat angles C4'-P-C4' energy: -32.537 flat angles P-C4'-P energy: -22.300 tors. eta vs tors. theta energy: -49.444 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -556.172803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.172803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.413251 (E_RNA) where: Base-Base interactions energy: -410.089 where: short stacking energy: -149.879 Base-Backbone interact. energy: -0.001 local terms energy: -146.323020 where: bonds (distance) C4'-P energy: -25.418 bonds (distance) P-C4' energy: -27.435 flat angles C4'-P-C4' energy: -28.866 flat angles P-C4'-P energy: -16.895 tors. eta vs tors. theta energy: -47.709 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: 4 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -490.637161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.637161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.248463 (E_RNA) where: Base-Base interactions energy: -357.991 where: short stacking energy: -133.282 Base-Backbone interact. energy: 0.265 local terms energy: -135.522250 where: bonds (distance) C4'-P energy: -19.020 bonds (distance) P-C4' energy: -23.639 flat angles C4'-P-C4' energy: -26.416 flat angles P-C4'-P energy: -26.717 tors. eta vs tors. theta energy: -39.731 Dist. restrs. and SS energy: 2.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -513.279325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.279325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.694528 (E_RNA) where: Base-Base interactions energy: -383.096 where: short stacking energy: -141.523 Base-Backbone interact. energy: -0.011 local terms energy: -130.693876 where: bonds (distance) C4'-P energy: -28.575 bonds (distance) P-C4' energy: -23.464 flat angles C4'-P-C4' energy: -19.697 flat angles P-C4'-P energy: -16.727 tors. eta vs tors. theta energy: -42.231 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -487.537601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.537601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.667699 (E_RNA) where: Base-Base interactions energy: -365.743 where: short stacking energy: -131.633 Base-Backbone interact. energy: -0.622 local terms energy: -127.188921 where: bonds (distance) C4'-P energy: -21.665 bonds (distance) P-C4' energy: -17.940 flat angles C4'-P-C4' energy: -30.158 flat angles P-C4'-P energy: -18.637 tors. eta vs tors. theta energy: -38.789 Dist. restrs. and SS energy: 5.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.887 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -472.088132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.088132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.908499 (E_RNA) where: Base-Base interactions energy: -359.541 where: short stacking energy: -135.493 Base-Backbone interact. energy: -0.274 local terms energy: -113.093049 where: bonds (distance) C4'-P energy: -13.458 bonds (distance) P-C4' energy: -18.486 flat angles C4'-P-C4' energy: -23.794 flat angles P-C4'-P energy: -18.437 tors. eta vs tors. theta energy: -38.919 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: 1, replica: 9 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -592.014055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.014055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.538785 (E_RNA) where: Base-Base interactions energy: -422.881 where: short stacking energy: -167.211 Base-Backbone interact. energy: -0.003 local terms energy: -169.654006 where: bonds (distance) C4'-P energy: -28.649 bonds (distance) P-C4' energy: -29.233 flat angles C4'-P-C4' energy: -35.577 flat angles P-C4'-P energy: -26.822 tors. eta vs tors. theta energy: -49.374 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: 2, replica: 7 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -591.490718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.490718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.092813 (E_RNA) where: Base-Base interactions energy: -422.654 where: short stacking energy: -161.039 Base-Backbone interact. energy: -0.009 local terms energy: -169.429672 where: bonds (distance) C4'-P energy: -30.063 bonds (distance) P-C4' energy: -32.129 flat angles C4'-P-C4' energy: -32.265 flat angles P-C4'-P energy: -22.200 tors. eta vs tors. theta energy: -52.772 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -569.410185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.410185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.864694 (E_RNA) where: Base-Base interactions energy: -413.056 where: short stacking energy: -154.131 Base-Backbone interact. energy: -0.164 local terms energy: -156.645651 where: bonds (distance) C4'-P energy: -20.122 bonds (distance) P-C4' energy: -32.623 flat angles C4'-P-C4' energy: -30.850 flat angles P-C4'-P energy: -24.458 tors. eta vs tors. theta energy: -48.593 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: 95 Temperature: 1.050000 Total energy: -570.074041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.074041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.237861 (E_RNA) where: Base-Base interactions energy: -417.403 where: short stacking energy: -163.863 Base-Backbone interact. energy: 1.081 local terms energy: -154.695644 where: bonds (distance) C4'-P energy: -24.835 bonds (distance) P-C4' energy: -26.969 flat angles C4'-P-C4' energy: -28.256 flat angles P-C4'-P energy: -25.188 tors. eta vs tors. theta energy: -49.447 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.780 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -554.396059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.396059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.592344 (E_RNA) where: Base-Base interactions energy: -399.176 where: short stacking energy: -147.845 Base-Backbone interact. energy: -0.008 local terms energy: -155.407573 where: bonds (distance) C4'-P energy: -21.366 bonds (distance) P-C4' energy: -29.757 flat angles C4'-P-C4' energy: -32.711 flat angles P-C4'-P energy: -22.386 tors. eta vs tors. theta energy: -49.187 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: 5 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -557.127689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.127689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.436594 (E_RNA) where: Base-Base interactions energy: -406.948 where: short stacking energy: -154.654 Base-Backbone interact. energy: -0.071 local terms energy: -150.418169 where: bonds (distance) C4'-P energy: -27.962 bonds (distance) P-C4' energy: -23.552 flat angles C4'-P-C4' energy: -25.329 flat angles P-C4'-P energy: -23.714 tors. eta vs tors. theta energy: -49.862 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: 4 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -490.880951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.880951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.590054 (E_RNA) where: Base-Base interactions energy: -357.089 where: short stacking energy: -129.764 Base-Backbone interact. energy: -1.627 local terms energy: -133.874354 where: bonds (distance) C4'-P energy: -22.982 bonds (distance) P-C4' energy: -25.197 flat angles C4'-P-C4' energy: -29.882 flat angles P-C4'-P energy: -15.614 tors. eta vs tors. theta energy: -40.200 Dist. restrs. and SS energy: 1.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -507.048430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.048430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.597282 (E_RNA) where: Base-Base interactions energy: -378.448 where: short stacking energy: -149.265 Base-Backbone interact. energy: -0.241 local terms energy: -129.045256 where: bonds (distance) C4'-P energy: -21.473 bonds (distance) P-C4' energy: -18.948 flat angles C4'-P-C4' energy: -28.541 flat angles P-C4'-P energy: -15.848 tors. eta vs tors. theta energy: -44.234 Dist. restrs. and SS energy: 0.549 (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: 6 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -476.859763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.859763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.790281 (E_RNA) where: Base-Base interactions energy: -352.995 where: short stacking energy: -128.176 Base-Backbone interact. energy: 5.780 local terms energy: -130.575453 where: bonds (distance) C4'-P energy: -17.917 bonds (distance) P-C4' energy: -24.861 flat angles C4'-P-C4' energy: -27.667 flat angles P-C4'-P energy: -22.354 tors. eta vs tors. theta energy: -37.777 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -472.507412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.507412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.539497 (E_RNA) where: Base-Base interactions energy: -361.988 where: short stacking energy: -132.384 Base-Backbone interact. energy: 1.705 local terms energy: -114.256744 where: bonds (distance) C4'-P energy: -12.927 bonds (distance) P-C4' energy: -16.031 flat angles C4'-P-C4' energy: -29.095 flat angles P-C4'-P energy: -18.753 tors. eta vs tors. theta energy: -37.450 Dist. restrs. and SS energy: 2.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -596.825593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.825593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.917950 (E_RNA) where: Base-Base interactions energy: -429.746 where: short stacking energy: -163.470 Base-Backbone interact. energy: -0.002 local terms energy: -167.170240 where: bonds (distance) C4'-P energy: -26.874 bonds (distance) P-C4' energy: -33.028 flat angles C4'-P-C4' energy: -32.923 flat angles P-C4'-P energy: -24.877 tors. eta vs tors. theta energy: -49.468 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: 7 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -586.879313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.879313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.182316 (E_RNA) where: Base-Base interactions energy: -419.315 where: short stacking energy: -165.546 Base-Backbone interact. energy: -0.310 local terms energy: -167.556938 where: bonds (distance) C4'-P energy: -30.941 bonds (distance) P-C4' energy: -26.163 flat angles C4'-P-C4' energy: -34.382 flat angles P-C4'-P energy: -23.896 tors. eta vs tors. theta energy: -52.175 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -578.799984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.799984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.917837 (E_RNA) where: Base-Base interactions energy: -420.869 where: short stacking energy: -165.686 Base-Backbone interact. energy: -0.002 local terms energy: -158.047251 where: bonds (distance) C4'-P energy: -23.285 bonds (distance) P-C4' energy: -28.331 flat angles C4'-P-C4' energy: -31.239 flat angles P-C4'-P energy: -22.596 tors. eta vs tors. theta energy: -52.597 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: 4, replica: 2 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -568.719440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.719440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.117806 (E_RNA) where: Base-Base interactions energy: -415.989 where: short stacking energy: -159.598 Base-Backbone interact. energy: -0.001 local terms energy: -153.941426 where: bonds (distance) C4'-P energy: -22.303 bonds (distance) P-C4' energy: -27.956 flat angles C4'-P-C4' energy: -29.286 flat angles P-C4'-P energy: -24.880 tors. eta vs tors. theta energy: -49.517 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.814 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -564.089644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.089644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.370457 (E_RNA) where: Base-Base interactions energy: -413.218 where: short stacking energy: -159.116 Base-Backbone interact. energy: -0.001 local terms energy: -151.152267 where: bonds (distance) C4'-P energy: -25.652 bonds (distance) P-C4' energy: -25.894 flat angles C4'-P-C4' energy: -29.171 flat angles P-C4'-P energy: -21.504 tors. eta vs tors. theta energy: -48.931 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: 10 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -551.987535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.987535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.456165 (E_RNA) where: Base-Base interactions energy: -401.063 where: short stacking energy: -152.432 Base-Backbone interact. energy: -0.300 local terms energy: -151.092998 where: bonds (distance) C4'-P energy: -24.159 bonds (distance) P-C4' energy: -24.792 flat angles C4'-P-C4' energy: -29.153 flat angles P-C4'-P energy: -23.851 tors. eta vs tors. theta energy: -49.138 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: 7, replica: 8 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -518.069416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.069416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.180262 (E_RNA) where: Base-Base interactions energy: -382.848 where: short stacking energy: -149.679 Base-Backbone interact. energy: -0.109 local terms energy: -137.152810 where: bonds (distance) C4'-P energy: -28.823 bonds (distance) P-C4' energy: -17.774 flat angles C4'-P-C4' energy: -29.455 flat angles P-C4'-P energy: -17.835 tors. eta vs tors. theta energy: -43.265 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.929 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -484.918895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.918895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.624622 (E_RNA) where: Base-Base interactions energy: -361.981 where: short stacking energy: -137.576 Base-Backbone interact. energy: -0.605 local terms energy: -124.039318 where: bonds (distance) C4'-P energy: -23.485 bonds (distance) P-C4' energy: -18.356 flat angles C4'-P-C4' energy: -24.012 flat angles P-C4'-P energy: -20.437 tors. eta vs tors. theta energy: -37.749 Dist. restrs. and SS energy: 1.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -490.498218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.498218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.747472 (E_RNA) where: Base-Base interactions energy: -363.837 where: short stacking energy: -131.906 Base-Backbone interact. energy: 2.168 local terms energy: -131.079413 where: bonds (distance) C4'-P energy: -23.127 bonds (distance) P-C4' energy: -25.393 flat angles C4'-P-C4' energy: -25.310 flat angles P-C4'-P energy: -16.477 tors. eta vs tors. theta energy: -40.773 Dist. restrs. and SS energy: 2.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -463.330273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.330273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.743285 (E_RNA) where: Base-Base interactions energy: -330.101 where: short stacking energy: -118.767 Base-Backbone interact. energy: -0.008 local terms energy: -135.138991 where: bonds (distance) C4'-P energy: -26.103 bonds (distance) P-C4' energy: -21.521 flat angles C4'-P-C4' energy: -28.184 flat angles P-C4'-P energy: -22.560 tors. eta vs tors. theta energy: -36.771 Dist. restrs. and SS energy: 1.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.505 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -594.812359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.812359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.119968 (E_RNA) where: Base-Base interactions energy: -425.452 where: short stacking energy: -163.258 Base-Backbone interact. energy: -0.012 local terms energy: -169.655675 where: bonds (distance) C4'-P energy: -25.343 bonds (distance) P-C4' energy: -31.138 flat angles C4'-P-C4' energy: -33.918 flat angles P-C4'-P energy: -27.857 tors. eta vs tors. theta energy: -51.401 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -595.740344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.740344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.803688 (E_RNA) where: Base-Base interactions energy: -429.878 where: short stacking energy: -163.726 Base-Backbone interact. energy: -0.240 local terms energy: -165.685750 where: bonds (distance) C4'-P energy: -26.112 bonds (distance) P-C4' energy: -29.295 flat angles C4'-P-C4' energy: -32.521 flat angles P-C4'-P energy: -26.554 tors. eta vs tors. theta energy: -51.203 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: 3, replica: 7 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -574.226595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.226595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.464844 (E_RNA) where: Base-Base interactions energy: -410.991 where: short stacking energy: -154.509 Base-Backbone interact. energy: -0.019 local terms energy: -163.455238 where: bonds (distance) C4'-P energy: -28.074 bonds (distance) P-C4' energy: -32.327 flat angles C4'-P-C4' energy: -30.704 flat angles P-C4'-P energy: -22.565 tors. eta vs tors. theta energy: -49.786 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: 2 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -571.275457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.275457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.586255 (E_RNA) where: Base-Base interactions energy: -418.205 where: short stacking energy: -165.670 Base-Backbone interact. energy: -0.003 local terms energy: -153.584933 where: bonds (distance) C4'-P energy: -23.436 bonds (distance) P-C4' energy: -23.960 flat angles C4'-P-C4' energy: -29.455 flat angles P-C4'-P energy: -25.812 tors. eta vs tors. theta energy: -50.922 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -567.000849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.000849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.518942 (E_RNA) where: Base-Base interactions energy: -417.172 where: short stacking energy: -160.426 Base-Backbone interact. energy: -0.001 local terms energy: -150.345957 where: bonds (distance) C4'-P energy: -23.056 bonds (distance) P-C4' energy: -27.565 flat angles C4'-P-C4' energy: -28.876 flat angles P-C4'-P energy: -24.178 tors. eta vs tors. theta energy: -46.671 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: 6, replica: 10 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -558.236949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.236949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.855443 (E_RNA) where: Base-Base interactions energy: -402.835 where: short stacking energy: -150.357 Base-Backbone interact. energy: -0.001 local terms energy: -156.019670 where: bonds (distance) C4'-P energy: -28.623 bonds (distance) P-C4' energy: -25.997 flat angles C4'-P-C4' energy: -30.044 flat angles P-C4'-P energy: -22.185 tors. eta vs tors. theta energy: -49.170 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -522.980868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.980868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.485475 (E_RNA) where: Base-Base interactions energy: -383.838 where: short stacking energy: -142.483 Base-Backbone interact. energy: 3.274 local terms energy: -145.634290 where: bonds (distance) C4'-P energy: -21.772 bonds (distance) P-C4' energy: -28.575 flat angles C4'-P-C4' energy: -29.979 flat angles P-C4'-P energy: -19.863 tors. eta vs tors. theta energy: -45.445 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.712 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -503.023250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.023250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.927178 (E_RNA) where: Base-Base interactions energy: -367.611 where: short stacking energy: -136.502 Base-Backbone interact. energy: 3.389 local terms energy: -139.705828 where: bonds (distance) C4'-P energy: -23.961 bonds (distance) P-C4' energy: -21.407 flat angles C4'-P-C4' energy: -35.399 flat angles P-C4'-P energy: -20.484 tors. eta vs tors. theta energy: -38.454 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -476.125463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.125463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.362584 (E_RNA) where: Base-Base interactions energy: -349.958 where: short stacking energy: -118.464 Base-Backbone interact. energy: 2.403 local terms energy: -130.808081 where: bonds (distance) C4'-P energy: -23.192 bonds (distance) P-C4' energy: -22.298 flat angles C4'-P-C4' energy: -26.452 flat angles P-C4'-P energy: -20.936 tors. eta vs tors. theta energy: -37.930 Dist. restrs. and SS energy: 2.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -510.333960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.333960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.798586 (E_RNA) where: Base-Base interactions energy: -370.842 where: short stacking energy: -141.648 Base-Backbone interact. energy: -0.440 local terms energy: -140.424281 where: bonds (distance) C4'-P energy: -20.335 bonds (distance) P-C4' energy: -25.126 flat angles C4'-P-C4' energy: -28.262 flat angles P-C4'-P energy: -20.312 tors. eta vs tors. theta energy: -46.389 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.907 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -593.652523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.652523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.720633 (E_RNA) where: Base-Base interactions energy: -426.755 where: short stacking energy: -161.944 Base-Backbone interact. energy: -0.001 local terms energy: -166.965153 where: bonds (distance) C4'-P energy: -28.475 bonds (distance) P-C4' energy: -30.407 flat angles C4'-P-C4' energy: -31.549 flat angles P-C4'-P energy: -25.188 tors. eta vs tors. theta energy: -51.347 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: 9 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -583.369951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.369951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.412789 (E_RNA) where: Base-Base interactions energy: -414.303 where: short stacking energy: -159.553 Base-Backbone interact. energy: -0.003 local terms energy: -169.106788 where: bonds (distance) C4'-P energy: -29.923 bonds (distance) P-C4' energy: -30.104 flat angles C4'-P-C4' energy: -32.192 flat angles P-C4'-P energy: -25.396 tors. eta vs tors. theta energy: -51.492 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: 3, replica: 2 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -571.553654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.553654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.788697 (E_RNA) where: Base-Base interactions energy: -417.982 where: short stacking energy: -155.048 Base-Backbone interact. energy: -0.002 local terms energy: -153.940013 where: bonds (distance) C4'-P energy: -23.370 bonds (distance) P-C4' energy: -24.086 flat angles C4'-P-C4' energy: -30.424 flat angles P-C4'-P energy: -26.470 tors. eta vs tors. theta energy: -49.589 Dist. restrs. and SS energy: 0.235 (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: 7 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -570.239922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.239922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.401897 (E_RNA) where: Base-Base interactions energy: -421.385 where: short stacking energy: -154.540 Base-Backbone interact. energy: -0.003 local terms energy: -149.013289 where: bonds (distance) C4'-P energy: -22.216 bonds (distance) P-C4' energy: -24.383 flat angles C4'-P-C4' energy: -30.212 flat angles P-C4'-P energy: -22.176 tors. eta vs tors. theta energy: -50.027 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: 10 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -557.849291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.849291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.058853 (E_RNA) where: Base-Base interactions energy: -414.015 where: short stacking energy: -150.736 Base-Backbone interact. energy: -0.001 local terms energy: -144.042531 where: bonds (distance) C4'-P energy: -22.994 bonds (distance) P-C4' energy: -20.408 flat angles C4'-P-C4' energy: -31.918 flat angles P-C4'-P energy: -18.901 tors. eta vs tors. theta energy: -49.821 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: 5 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -555.533568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.533568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.940707 (E_RNA) where: Base-Base interactions energy: -410.791 where: short stacking energy: -153.294 Base-Backbone interact. energy: -0.003 local terms energy: -145.146532 where: bonds (distance) C4'-P energy: -21.986 bonds (distance) P-C4' energy: -21.596 flat angles C4'-P-C4' energy: -29.316 flat angles P-C4'-P energy: -23.787 tors. eta vs tors. theta energy: -48.462 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: 7, replica: 8 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -514.244493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.244493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.519346 (E_RNA) where: Base-Base interactions energy: -391.835 where: short stacking energy: -147.585 Base-Backbone interact. energy: 1.018 local terms energy: -124.266131 where: bonds (distance) C4'-P energy: -17.275 bonds (distance) P-C4' energy: -20.287 flat angles C4'-P-C4' energy: -22.983 flat angles P-C4'-P energy: -19.138 tors. eta vs tors. theta energy: -44.583 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.564 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -499.561532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.561532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.214772 (E_RNA) where: Base-Base interactions energy: -378.579 where: short stacking energy: -138.813 Base-Backbone interact. energy: 0.591 local terms energy: -122.226506 where: bonds (distance) C4'-P energy: -18.017 bonds (distance) P-C4' energy: -22.595 flat angles C4'-P-C4' energy: -24.652 flat angles P-C4'-P energy: -15.236 tors. eta vs tors. theta energy: -41.727 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -526.895400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.895400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.140620 (E_RNA) where: Base-Base interactions energy: -394.986 where: short stacking energy: -149.157 Base-Backbone interact. energy: 1.504 local terms energy: -133.659124 where: bonds (distance) C4'-P energy: -17.783 bonds (distance) P-C4' energy: -24.346 flat angles C4'-P-C4' energy: -25.814 flat angles P-C4'-P energy: -18.900 tors. eta vs tors. theta energy: -46.815 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -473.514794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.514794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.131340 (E_RNA) where: Base-Base interactions energy: -342.760 where: short stacking energy: -121.312 Base-Backbone interact. energy: 0.997 local terms energy: -133.368724 where: bonds (distance) C4'-P energy: -21.637 bonds (distance) P-C4' energy: -27.477 flat angles C4'-P-C4' energy: -24.644 flat angles P-C4'-P energy: -20.613 tors. eta vs tors. theta energy: -38.998 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: 1, replica: 3 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -590.180562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.180562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.264954 (E_RNA) where: Base-Base interactions energy: -431.864 where: short stacking energy: -167.253 Base-Backbone interact. energy: -0.001 local terms energy: -158.400231 where: bonds (distance) C4'-P energy: -24.843 bonds (distance) P-C4' energy: -26.739 flat angles C4'-P-C4' energy: -29.421 flat angles P-C4'-P energy: -26.476 tors. eta vs tors. theta energy: -50.921 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: 9 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -583.889801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.889801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.103046 (E_RNA) where: Base-Base interactions energy: -419.889 where: short stacking energy: -164.749 Base-Backbone interact. energy: -0.001 local terms energy: -164.213026 where: bonds (distance) C4'-P energy: -26.462 bonds (distance) P-C4' energy: -24.823 flat angles C4'-P-C4' energy: -34.926 flat angles P-C4'-P energy: -28.088 tors. eta vs tors. theta energy: -49.915 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: 2 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -571.705179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.705179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.908543 (E_RNA) where: Base-Base interactions energy: -415.656 where: short stacking energy: -152.367 Base-Backbone interact. energy: -0.021 local terms energy: -156.604162 where: bonds (distance) C4'-P energy: -28.818 bonds (distance) P-C4' energy: -25.858 flat angles C4'-P-C4' energy: -30.659 flat angles P-C4'-P energy: -21.724 tors. eta vs tors. theta energy: -49.545 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.372 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -573.784874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.784874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.016118 (E_RNA) where: Base-Base interactions energy: -417.599 where: short stacking energy: -159.818 Base-Backbone interact. energy: -0.001 local terms energy: -156.415922 where: bonds (distance) C4'-P energy: -31.438 bonds (distance) P-C4' energy: -26.235 flat angles C4'-P-C4' energy: -28.249 flat angles P-C4'-P energy: -22.173 tors. eta vs tors. theta energy: -48.321 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: 10 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -557.112882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.112882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.277508 (E_RNA) where: Base-Base interactions energy: -412.254 where: short stacking energy: -155.152 Base-Backbone interact. energy: -0.006 local terms energy: -145.017295 where: bonds (distance) C4'-P energy: -22.576 bonds (distance) P-C4' energy: -18.934 flat angles C4'-P-C4' energy: -31.065 flat angles P-C4'-P energy: -22.155 tors. eta vs tors. theta energy: -50.287 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: 6, replica: 5 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -540.791660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.791660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.913590 (E_RNA) where: Base-Base interactions energy: -404.205 where: short stacking energy: -144.827 Base-Backbone interact. energy: -0.002 local terms energy: -136.706654 where: bonds (distance) C4'-P energy: -23.408 bonds (distance) P-C4' energy: -23.540 flat angles C4'-P-C4' energy: -23.659 flat angles P-C4'-P energy: -17.681 tors. eta vs tors. theta energy: -48.419 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -533.702129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.702129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.240397 (E_RNA) where: Base-Base interactions energy: -391.994 where: short stacking energy: -147.194 Base-Backbone interact. energy: -0.099 local terms energy: -142.345890 where: bonds (distance) C4'-P energy: -27.073 bonds (distance) P-C4' energy: -22.421 flat angles C4'-P-C4' energy: -26.774 flat angles P-C4'-P energy: -20.024 tors. eta vs tors. theta energy: -46.054 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.199 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -533.402275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.402275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.434575 (E_RNA) where: Base-Base interactions energy: -403.259 where: short stacking energy: -158.516 Base-Backbone interact. energy: -0.003 local terms energy: -134.062470 where: bonds (distance) C4'-P energy: -21.051 bonds (distance) P-C4' energy: -25.412 flat angles C4'-P-C4' energy: -25.503 flat angles P-C4'-P energy: -19.088 tors. eta vs tors. theta energy: -43.009 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.890 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -503.060949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.060949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.393300 (E_RNA) where: Base-Base interactions energy: -371.262 where: short stacking energy: -138.234 Base-Backbone interact. energy: 0.866 local terms energy: -132.997515 where: bonds (distance) C4'-P energy: -23.498 bonds (distance) P-C4' energy: -20.922 flat angles C4'-P-C4' energy: -29.688 flat angles P-C4'-P energy: -19.017 tors. eta vs tors. theta energy: -39.873 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: 10, replica: 4 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -471.387209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.387209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.197549 (E_RNA) where: Base-Base interactions energy: -362.025 where: short stacking energy: -131.769 Base-Backbone interact. energy: 3.178 local terms energy: -113.350502 where: bonds (distance) C4'-P energy: -15.390 bonds (distance) P-C4' energy: -25.136 flat angles C4'-P-C4' energy: -26.261 flat angles P-C4'-P energy: -10.913 tors. eta vs tors. theta energy: -35.651 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -594.109743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.109743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.783749 (E_RNA) where: Base-Base interactions energy: -428.542 where: short stacking energy: -164.655 Base-Backbone interact. energy: -0.167 local terms energy: -166.608683 where: bonds (distance) C4'-P energy: -25.857 bonds (distance) P-C4' energy: -27.950 flat angles C4'-P-C4' energy: -34.784 flat angles P-C4'-P energy: -28.137 tors. eta vs tors. theta energy: -49.880 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.534 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -588.064410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.064410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.180395 (E_RNA) where: Base-Base interactions energy: -425.171 where: short stacking energy: -163.681 Base-Backbone interact. energy: -0.001 local terms energy: -163.008428 where: bonds (distance) C4'-P energy: -27.432 bonds (distance) P-C4' energy: -25.952 flat angles C4'-P-C4' energy: -29.381 flat angles P-C4'-P energy: -28.162 tors. eta vs tors. theta energy: -52.082 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: 7 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -579.055269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.055269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.224118 (E_RNA) where: Base-Base interactions energy: -426.681 where: short stacking energy: -160.355 Base-Backbone interact. energy: -0.001 local terms energy: -152.542921 where: bonds (distance) C4'-P energy: -30.151 bonds (distance) P-C4' energy: -18.549 flat angles C4'-P-C4' energy: -29.135 flat angles P-C4'-P energy: -26.095 tors. eta vs tors. theta energy: -48.612 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: 2 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -562.530402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.530402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.846715 (E_RNA) where: Base-Base interactions energy: -417.502 where: short stacking energy: -160.883 Base-Backbone interact. energy: -0.024 local terms energy: -145.436584 where: bonds (distance) C4'-P energy: -16.699 bonds (distance) P-C4' energy: -26.712 flat angles C4'-P-C4' energy: -30.767 flat angles P-C4'-P energy: -22.256 tors. eta vs tors. theta energy: -49.002 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -545.042861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.042861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.272091 (E_RNA) where: Base-Base interactions energy: -405.164 where: short stacking energy: -158.743 Base-Backbone interact. energy: -0.001 local terms energy: -140.107390 where: bonds (distance) C4'-P energy: -20.421 bonds (distance) P-C4' energy: -21.961 flat angles C4'-P-C4' energy: -26.749 flat angles P-C4'-P energy: -23.408 tors. eta vs tors. theta energy: -47.568 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: 10 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -559.900355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.900355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.276040 (E_RNA) where: Base-Base interactions energy: -400.976 where: short stacking energy: -152.998 Base-Backbone interact. energy: -0.013 local terms energy: -159.767386 where: bonds (distance) C4'-P energy: -28.119 bonds (distance) P-C4' energy: -29.929 flat angles C4'-P-C4' energy: -30.327 flat angles P-C4'-P energy: -22.493 tors. eta vs tors. theta energy: -48.899 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.481 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -543.076658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.076658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.387662 (E_RNA) where: Base-Base interactions energy: -390.724 where: short stacking energy: -153.844 Base-Backbone interact. energy: -0.007 local terms energy: -152.656676 where: bonds (distance) C4'-P energy: -28.163 bonds (distance) P-C4' energy: -28.922 flat angles C4'-P-C4' energy: -27.779 flat angles P-C4'-P energy: -19.887 tors. eta vs tors. theta energy: -47.905 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: 8 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -517.539054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.539054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.339239 (E_RNA) where: Base-Base interactions energy: -380.073 where: short stacking energy: -145.494 Base-Backbone interact. energy: 0.081 local terms energy: -138.347212 where: bonds (distance) C4'-P energy: -23.822 bonds (distance) P-C4' energy: -23.827 flat angles C4'-P-C4' energy: -28.333 flat angles P-C4'-P energy: -17.870 tors. eta vs tors. theta energy: -44.495 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: 4 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -475.425035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.425035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.723758 (E_RNA) where: Base-Base interactions energy: -349.416 where: short stacking energy: -129.539 Base-Backbone interact. energy: -0.293 local terms energy: -127.014890 where: bonds (distance) C4'-P energy: -21.996 bonds (distance) P-C4' energy: -23.601 flat angles C4'-P-C4' energy: -24.017 flat angles P-C4'-P energy: -17.719 tors. eta vs tors. theta energy: -39.683 Dist. restrs. and SS energy: 1.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -492.889197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.889197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.769648 (E_RNA) where: Base-Base interactions energy: -364.176 where: short stacking energy: -133.499 Base-Backbone interact. energy: 7.325 local terms energy: -137.919241 where: bonds (distance) C4'-P energy: -26.253 bonds (distance) P-C4' energy: -27.561 flat angles C4'-P-C4' energy: -24.290 flat angles P-C4'-P energy: -21.318 tors. eta vs tors. theta energy: -38.497 Dist. restrs. and SS energy: 1.880 (S_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: 101 Temperature: 0.900000 Total energy: -597.524324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.524324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.747470 (E_RNA) where: Base-Base interactions energy: -428.115 where: short stacking energy: -166.629 Base-Backbone interact. energy: -0.280 local terms energy: -169.352794 where: bonds (distance) C4'-P energy: -29.977 bonds (distance) P-C4' energy: -32.457 flat angles C4'-P-C4' energy: -32.493 flat angles P-C4'-P energy: -22.871 tors. eta vs tors. theta energy: -51.555 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: 2, replica: 3 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -585.713305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.713305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.978277 (E_RNA) where: Base-Base interactions energy: -419.578 where: short stacking energy: -162.564 Base-Backbone interact. energy: -0.019 local terms energy: -166.381127 where: bonds (distance) C4'-P energy: -33.491 bonds (distance) P-C4' energy: -28.260 flat angles C4'-P-C4' energy: -28.153 flat angles P-C4'-P energy: -24.363 tors. eta vs tors. theta energy: -52.114 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: 7 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -589.047712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.047712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.211466 (E_RNA) where: Base-Base interactions energy: -425.830 where: short stacking energy: -161.271 Base-Backbone interact. energy: -0.009 local terms energy: -163.372694 where: bonds (distance) C4'-P energy: -29.746 bonds (distance) P-C4' energy: -27.521 flat angles C4'-P-C4' energy: -30.931 flat angles P-C4'-P energy: -24.799 tors. eta vs tors. theta energy: -50.376 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: 2 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -572.659138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.659138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.167700 (E_RNA) where: Base-Base interactions energy: -415.349 where: short stacking energy: -155.915 Base-Backbone interact. energy: -0.003 local terms energy: -158.547570 where: bonds (distance) C4'-P energy: -24.667 bonds (distance) P-C4' energy: -27.295 flat angles C4'-P-C4' energy: -32.492 flat angles P-C4'-P energy: -25.518 tors. eta vs tors. theta energy: -48.575 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.732 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -543.890809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.890809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.031930 (E_RNA) where: Base-Base interactions energy: -411.050 where: short stacking energy: -155.180 Base-Backbone interact. energy: -0.290 local terms energy: -132.691874 where: bonds (distance) C4'-P energy: -16.515 bonds (distance) P-C4' energy: -17.731 flat angles C4'-P-C4' energy: -29.690 flat angles P-C4'-P energy: -23.287 tors. eta vs tors. theta energy: -45.469 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: 10 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -566.001631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.001631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.437062 (E_RNA) where: Base-Base interactions energy: -419.190 where: short stacking energy: -166.248 Base-Backbone interact. energy: -0.000 local terms energy: -149.880301 where: bonds (distance) C4'-P energy: -26.582 bonds (distance) P-C4' energy: -22.237 flat angles C4'-P-C4' energy: -29.365 flat angles P-C4'-P energy: -21.219 tors. eta vs tors. theta energy: -50.477 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.634 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -544.143976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.143976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.612701 (E_RNA) where: Base-Base interactions energy: -407.952 where: short stacking energy: -155.009 Base-Backbone interact. energy: -0.240 local terms energy: -137.546307 where: bonds (distance) C4'-P energy: -23.278 bonds (distance) P-C4' energy: -24.752 flat angles C4'-P-C4' energy: -26.048 flat angles P-C4'-P energy: -17.038 tors. eta vs tors. theta energy: -46.431 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.125 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -483.590524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.590524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.893039 (E_RNA) where: Base-Base interactions energy: -355.353 where: short stacking energy: -133.246 Base-Backbone interact. energy: 0.431 local terms energy: -130.970392 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -26.950 flat angles C4'-P-C4' energy: -26.443 flat angles P-C4'-P energy: -17.902 tors. eta vs tors. theta energy: -36.806 Dist. restrs. and SS energy: 2.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -510.229703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.229703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.644722 (E_RNA) where: Base-Base interactions energy: -379.031 where: short stacking energy: -144.898 Base-Backbone interact. energy: -0.161 local terms energy: -131.452442 where: bonds (distance) C4'-P energy: -16.818 bonds (distance) P-C4' energy: -23.676 flat angles C4'-P-C4' energy: -28.513 flat angles P-C4'-P energy: -17.440 tors. eta vs tors. theta energy: -45.005 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -475.988883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.988883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.546445 (E_RNA) where: Base-Base interactions energy: -361.415 where: short stacking energy: -135.160 Base-Backbone interact. energy: -0.252 local terms energy: -119.879143 where: bonds (distance) C4'-P energy: -16.345 bonds (distance) P-C4' energy: -18.766 flat angles C4'-P-C4' energy: -27.467 flat angles P-C4'-P energy: -19.155 tors. eta vs tors. theta energy: -38.146 Dist. restrs. and SS energy: 5.558 (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: 3 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -593.154326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.154326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.361026 (E_RNA) where: Base-Base interactions energy: -435.842 where: short stacking energy: -170.555 Base-Backbone interact. energy: -0.004 local terms energy: -157.515605 where: bonds (distance) C4'-P energy: -25.795 bonds (distance) P-C4' energy: -23.896 flat angles C4'-P-C4' energy: -34.377 flat angles P-C4'-P energy: -25.172 tors. eta vs tors. theta energy: -48.277 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: 9 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -581.451263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.451263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.606039 (E_RNA) where: Base-Base interactions energy: -420.113 where: short stacking energy: -162.482 Base-Backbone interact. energy: 0.143 local terms energy: -161.635858 where: bonds (distance) C4'-P energy: -28.933 bonds (distance) P-C4' energy: -26.488 flat angles C4'-P-C4' energy: -33.073 flat angles P-C4'-P energy: -21.792 tors. eta vs tors. theta energy: -51.349 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: 2 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -578.925108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.925108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.096883 (E_RNA) where: Base-Base interactions energy: -418.508 where: short stacking energy: -157.999 Base-Backbone interact. energy: -0.044 local terms energy: -160.544999 where: bonds (distance) C4'-P energy: -26.218 bonds (distance) P-C4' energy: -26.736 flat angles C4'-P-C4' energy: -32.770 flat angles P-C4'-P energy: -24.167 tors. eta vs tors. theta energy: -50.654 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: 7 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -570.433289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.433289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.863611 (E_RNA) where: Base-Base interactions energy: -414.029 where: short stacking energy: -161.788 Base-Backbone interact. energy: -0.296 local terms energy: -156.539195 where: bonds (distance) C4'-P energy: -24.194 bonds (distance) P-C4' energy: -28.121 flat angles C4'-P-C4' energy: -31.752 flat angles P-C4'-P energy: -23.924 tors. eta vs tors. theta energy: -48.548 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -563.069321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.069321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.321111 (E_RNA) where: Base-Base interactions energy: -409.308 where: short stacking energy: -156.709 Base-Backbone interact. energy: -0.002 local terms energy: -154.011835 where: bonds (distance) C4'-P energy: -26.466 bonds (distance) P-C4' energy: -27.853 flat angles C4'-P-C4' energy: -28.403 flat angles P-C4'-P energy: -22.791 tors. eta vs tors. theta energy: -48.499 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: 102 Temperature: 1.150000 Total energy: -554.942032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.942032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.297404 (E_RNA) where: Base-Base interactions energy: -408.045 where: short stacking energy: -156.398 Base-Backbone interact. energy: -0.003 local terms energy: -147.611055 where: bonds (distance) C4'-P energy: -17.994 bonds (distance) P-C4' energy: -27.112 flat angles C4'-P-C4' energy: -30.253 flat angles P-C4'-P energy: -22.822 tors. eta vs tors. theta energy: -49.430 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.362 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -537.020973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.020973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.499585 (E_RNA) where: Base-Base interactions energy: -403.570 where: short stacking energy: -150.506 Base-Backbone interact. energy: -0.050 local terms energy: -135.369797 where: bonds (distance) C4'-P energy: -23.966 bonds (distance) P-C4' energy: -15.912 flat angles C4'-P-C4' energy: -27.941 flat angles P-C4'-P energy: -18.255 tors. eta vs tors. theta energy: -49.296 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.490 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -482.621605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.621605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.506698 (E_RNA) where: Base-Base interactions energy: -350.019 where: short stacking energy: -128.580 Base-Backbone interact. energy: 2.102 local terms energy: -135.589460 where: bonds (distance) C4'-P energy: -23.955 bonds (distance) P-C4' energy: -21.157 flat angles C4'-P-C4' energy: -31.710 flat angles P-C4'-P energy: -20.706 tors. eta vs tors. theta energy: -38.061 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: 9, replica: 8 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -538.619851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.619851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.766197 (E_RNA) where: Base-Base interactions energy: -392.744 where: short stacking energy: -142.063 Base-Backbone interact. energy: -0.055 local terms energy: -146.134478 where: bonds (distance) C4'-P energy: -26.699 bonds (distance) P-C4' energy: -20.425 flat angles C4'-P-C4' energy: -27.793 flat angles P-C4'-P energy: -22.030 tors. eta vs tors. theta energy: -49.187 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.168 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -472.583960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.583960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.067745 (E_RNA) where: Base-Base interactions energy: -347.889 where: short stacking energy: -125.304 Base-Backbone interact. energy: -0.239 local terms energy: -124.939497 where: bonds (distance) C4'-P energy: -21.558 bonds (distance) P-C4' energy: -20.765 flat angles C4'-P-C4' energy: -27.292 flat angles P-C4'-P energy: -13.716 tors. eta vs tors. theta energy: -41.610 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -589.587925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.587925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.162970 (E_RNA) where: Base-Base interactions energy: -424.366 where: short stacking energy: -168.541 Base-Backbone interact. energy: -0.122 local terms energy: -165.675461 where: bonds (distance) C4'-P energy: -27.146 bonds (distance) P-C4' energy: -29.939 flat angles C4'-P-C4' energy: -34.173 flat angles P-C4'-P energy: -22.732 tors. eta vs tors. theta energy: -51.685 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: 2, replica: 2 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -586.110608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.110608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.394789 (E_RNA) where: Base-Base interactions energy: -426.594 where: short stacking energy: -166.302 Base-Backbone interact. energy: -0.001 local terms energy: -159.799616 where: bonds (distance) C4'-P energy: -20.732 bonds (distance) P-C4' energy: -28.745 flat angles C4'-P-C4' energy: -33.909 flat angles P-C4'-P energy: -26.733 tors. eta vs tors. theta energy: -49.681 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: 9 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -586.469558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.469558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.872969 (E_RNA) where: Base-Base interactions energy: -414.390 where: short stacking energy: -157.760 Base-Backbone interact. energy: -0.001 local terms energy: -172.482024 where: bonds (distance) C4'-P energy: -30.254 bonds (distance) P-C4' energy: -31.558 flat angles C4'-P-C4' energy: -31.699 flat angles P-C4'-P energy: -28.429 tors. eta vs tors. theta energy: -50.542 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: 7 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -574.757385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.757385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.131730 (E_RNA) where: Base-Base interactions energy: -422.285 where: short stacking energy: -159.045 Base-Backbone interact. energy: -0.009 local terms energy: -152.837587 where: bonds (distance) C4'-P energy: -22.786 bonds (distance) P-C4' energy: -23.681 flat angles C4'-P-C4' energy: -33.271 flat angles P-C4'-P energy: -22.394 tors. eta vs tors. theta energy: -50.706 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: 5 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -569.746507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.746507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.048971 (E_RNA) where: Base-Base interactions energy: -413.811 where: short stacking energy: -158.197 Base-Backbone interact. energy: -0.001 local terms energy: -156.236880 where: bonds (distance) C4'-P energy: -24.608 bonds (distance) P-C4' energy: -29.904 flat angles C4'-P-C4' energy: -28.732 flat angles P-C4'-P energy: -22.433 tors. eta vs tors. theta energy: -50.561 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: 6, replica: 6 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -554.478941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.478941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.897184 (E_RNA) where: Base-Base interactions energy: -401.378 where: short stacking energy: -148.325 Base-Backbone interact. energy: -0.067 local terms energy: -154.523091 where: bonds (distance) C4'-P energy: -23.903 bonds (distance) P-C4' energy: -28.614 flat angles C4'-P-C4' energy: -32.767 flat angles P-C4'-P energy: -20.221 tors. eta vs tors. theta energy: -49.019 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.071 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -551.378541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.378541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.403399 (E_RNA) where: Base-Base interactions energy: -392.466 where: short stacking energy: -154.585 Base-Backbone interact. energy: -0.005 local terms energy: -159.932831 where: bonds (distance) C4'-P energy: -27.755 bonds (distance) P-C4' energy: -30.892 flat angles C4'-P-C4' energy: -31.285 flat angles P-C4'-P energy: -20.630 tors. eta vs tors. theta energy: -49.370 Dist. restrs. and SS energy: 1.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -533.036720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.036720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.958248 (E_RNA) where: Base-Base interactions energy: -391.337 where: short stacking energy: -147.059 Base-Backbone interact. energy: -0.010 local terms energy: -142.610483 where: bonds (distance) C4'-P energy: -22.918 bonds (distance) P-C4' energy: -24.965 flat angles C4'-P-C4' energy: -31.645 flat angles P-C4'-P energy: -15.557 tors. eta vs tors. theta energy: -47.525 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: 4 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -481.923601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.923601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.256903 (E_RNA) where: Base-Base interactions energy: -354.081 where: short stacking energy: -127.441 Base-Backbone interact. energy: 1.454 local terms energy: -131.629644 where: bonds (distance) C4'-P energy: -22.950 bonds (distance) P-C4' energy: -23.134 flat angles C4'-P-C4' energy: -27.888 flat angles P-C4'-P energy: -20.594 tors. eta vs tors. theta energy: -37.064 Dist. restrs. and SS energy: 2.333 (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: 1 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -486.069214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.069214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.885728 (E_RNA) where: Base-Base interactions energy: -359.973 where: short stacking energy: -127.283 Base-Backbone interact. energy: -0.071 local terms energy: -126.841579 where: bonds (distance) C4'-P energy: -24.652 bonds (distance) P-C4' energy: -20.706 flat angles C4'-P-C4' energy: -21.940 flat angles P-C4'-P energy: -22.723 tors. eta vs tors. theta energy: -36.821 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -589.374071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.374071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.945688 (E_RNA) where: Base-Base interactions energy: -427.023 where: short stacking energy: -160.984 Base-Backbone interact. energy: -0.010 local terms energy: -163.064308 where: bonds (distance) C4'-P energy: -27.125 bonds (distance) P-C4' energy: -26.521 flat angles C4'-P-C4' energy: -32.972 flat angles P-C4'-P energy: -25.390 tors. eta vs tors. theta energy: -51.055 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -588.419070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.419070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.675499 (E_RNA) where: Base-Base interactions energy: -427.399 where: short stacking energy: -168.042 Base-Backbone interact. energy: -0.041 local terms energy: -161.235238 where: bonds (distance) C4'-P energy: -24.628 bonds (distance) P-C4' energy: -24.670 flat angles C4'-P-C4' energy: -35.183 flat angles P-C4'-P energy: -25.667 tors. eta vs tors. theta energy: -51.088 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: 7 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -578.250039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.250039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.324411 (E_RNA) where: Base-Base interactions energy: -423.845 where: short stacking energy: -155.917 Base-Backbone interact. energy: -0.005 local terms energy: -154.474535 where: bonds (distance) C4'-P energy: -27.820 bonds (distance) P-C4' energy: -27.621 flat angles C4'-P-C4' energy: -27.595 flat angles P-C4'-P energy: -24.168 tors. eta vs tors. theta energy: -47.271 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: 4, replica: 9 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -575.628304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.628304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.102295 (E_RNA) where: Base-Base interactions energy: -420.324 where: short stacking energy: -164.671 Base-Backbone interact. energy: -0.001 local terms energy: -155.777418 where: bonds (distance) C4'-P energy: -23.955 bonds (distance) P-C4' energy: -22.301 flat angles C4'-P-C4' energy: -33.775 flat angles P-C4'-P energy: -24.529 tors. eta vs tors. theta energy: -51.218 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -550.490322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.490322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.967296 (E_RNA) where: Base-Base interactions energy: -408.271 where: short stacking energy: -149.746 Base-Backbone interact. energy: -0.005 local terms energy: -143.211796 where: bonds (distance) C4'-P energy: -24.472 bonds (distance) P-C4' energy: -23.698 flat angles C4'-P-C4' energy: -26.711 flat angles P-C4'-P energy: -21.666 tors. eta vs tors. theta energy: -46.666 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.521 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -560.836420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.836420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.094586 (E_RNA) where: Base-Base interactions energy: -411.750 where: short stacking energy: -155.707 Base-Backbone interact. energy: -0.002 local terms energy: -149.343320 where: bonds (distance) C4'-P energy: -25.875 bonds (distance) P-C4' energy: -24.048 flat angles C4'-P-C4' energy: -28.190 flat angles P-C4'-P energy: -23.670 tors. eta vs tors. theta energy: -47.560 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: 8 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -531.168007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.168007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.450740 (E_RNA) where: Base-Base interactions energy: -393.114 where: short stacking energy: -148.334 Base-Backbone interact. energy: -0.017 local terms energy: -138.319728 where: bonds (distance) C4'-P energy: -25.414 bonds (distance) P-C4' energy: -21.955 flat angles C4'-P-C4' energy: -28.213 flat angles P-C4'-P energy: -16.886 tors. eta vs tors. theta energy: -45.852 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: 10 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -544.259027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.259027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.631006 (E_RNA) where: Base-Base interactions energy: -410.254 where: short stacking energy: -156.941 Base-Backbone interact. energy: -0.042 local terms energy: -134.680790 where: bonds (distance) C4'-P energy: -11.650 bonds (distance) P-C4' energy: -24.630 flat angles C4'-P-C4' energy: -27.462 flat angles P-C4'-P energy: -19.464 tors. eta vs tors. theta energy: -51.475 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.346 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -496.194185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.194185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.315910 (E_RNA) where: Base-Base interactions energy: -360.744 where: short stacking energy: -127.351 Base-Backbone interact. energy: 2.394 local terms energy: -137.965730 where: bonds (distance) C4'-P energy: -22.050 bonds (distance) P-C4' energy: -29.312 flat angles C4'-P-C4' energy: -25.574 flat angles P-C4'-P energy: -21.121 tors. eta vs tors. theta energy: -39.908 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -450.024661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.024661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.917875 (E_RNA) where: Base-Base interactions energy: -328.836 where: short stacking energy: -130.117 Base-Backbone interact. energy: -0.132 local terms energy: -126.949749 where: bonds (distance) C4'-P energy: -21.284 bonds (distance) P-C4' energy: -15.163 flat angles C4'-P-C4' energy: -27.235 flat angles P-C4'-P energy: -22.523 tors. eta vs tors. theta energy: -40.745 Dist. restrs. and SS energy: 5.893 (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: 2 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -600.479620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.479620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.584108 (E_RNA) where: Base-Base interactions energy: -435.210 where: short stacking energy: -169.733 Base-Backbone interact. energy: -0.000 local terms energy: -165.374065 where: bonds (distance) C4'-P energy: -28.020 bonds (distance) P-C4' energy: -30.535 flat angles C4'-P-C4' energy: -31.144 flat angles P-C4'-P energy: -23.853 tors. eta vs tors. theta energy: -51.823 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: 7 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -589.987136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.987136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.319285 (E_RNA) where: Base-Base interactions energy: -423.359 where: short stacking energy: -160.279 Base-Backbone interact. energy: -0.002 local terms energy: -166.959038 where: bonds (distance) C4'-P energy: -25.162 bonds (distance) P-C4' energy: -32.551 flat angles C4'-P-C4' energy: -31.710 flat angles P-C4'-P energy: -25.962 tors. eta vs tors. theta energy: -51.574 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: 3, replica: 3 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -574.576501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.576501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.867595 (E_RNA) where: Base-Base interactions energy: -417.304 where: short stacking energy: -161.732 Base-Backbone interact. energy: -0.000 local terms energy: -157.563601 where: bonds (distance) C4'-P energy: -23.547 bonds (distance) P-C4' energy: -29.488 flat angles C4'-P-C4' energy: -29.453 flat angles P-C4'-P energy: -25.042 tors. eta vs tors. theta energy: -50.033 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: 6 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -578.732456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.732456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.926162 (E_RNA) where: Base-Base interactions energy: -421.384 where: short stacking energy: -160.207 Base-Backbone interact. energy: -0.028 local terms energy: -157.514470 where: bonds (distance) C4'-P energy: -22.392 bonds (distance) P-C4' energy: -28.543 flat angles C4'-P-C4' energy: -30.356 flat angles P-C4'-P energy: -25.269 tors. eta vs tors. theta energy: -50.954 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: 9 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -562.423989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.423989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.651129 (E_RNA) where: Base-Base interactions energy: -412.859 where: short stacking energy: -157.411 Base-Backbone interact. energy: -0.122 local terms energy: -149.670486 where: bonds (distance) C4'-P energy: -26.541 bonds (distance) P-C4' energy: -22.369 flat angles C4'-P-C4' energy: -29.620 flat angles P-C4'-P energy: -22.209 tors. eta vs tors. theta energy: -48.931 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: 105 Temperature: 1.150000 Total energy: -529.112727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.112727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.468450 (E_RNA) where: Base-Base interactions energy: -395.425 where: short stacking energy: -143.281 Base-Backbone interact. energy: -0.020 local terms energy: -134.023982 where: bonds (distance) C4'-P energy: -15.947 bonds (distance) P-C4' energy: -26.775 flat angles C4'-P-C4' energy: -22.962 flat angles P-C4'-P energy: -21.350 tors. eta vs tors. theta energy: -46.991 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: 5 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -541.532019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.532019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.732835 (E_RNA) where: Base-Base interactions energy: -400.803 where: short stacking energy: -147.738 Base-Backbone interact. energy: -0.001 local terms energy: -140.929655 where: bonds (distance) C4'-P energy: -23.267 bonds (distance) P-C4' energy: -16.237 flat angles C4'-P-C4' energy: -33.654 flat angles P-C4'-P energy: -21.225 tors. eta vs tors. theta energy: -46.546 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: 8, replica: 10 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -550.812195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.812195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.077152 (E_RNA) where: Base-Base interactions energy: -402.063 where: short stacking energy: -153.494 Base-Backbone interact. energy: -0.166 local terms energy: -148.847927 where: bonds (distance) C4'-P energy: -23.628 bonds (distance) P-C4' energy: -22.997 flat angles C4'-P-C4' energy: -29.748 flat angles P-C4'-P energy: -23.813 tors. eta vs tors. theta energy: -48.662 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: 1 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -498.005554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.005554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.187556 (E_RNA) where: Base-Base interactions energy: -362.012 where: short stacking energy: -131.093 Base-Backbone interact. energy: 1.086 local terms energy: -141.261355 where: bonds (distance) C4'-P energy: -26.363 bonds (distance) P-C4' energy: -23.790 flat angles C4'-P-C4' energy: -30.957 flat angles P-C4'-P energy: -20.566 tors. eta vs tors. theta energy: -39.586 Dist. restrs. and SS energy: 4.182 (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: 4 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -465.505497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.505497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.880904 (E_RNA) where: Base-Base interactions energy: -345.380 where: short stacking energy: -132.370 Base-Backbone interact. energy: 0.119 local terms energy: -128.619135 where: bonds (distance) C4'-P energy: -21.112 bonds (distance) P-C4' energy: -21.126 flat angles C4'-P-C4' energy: -27.366 flat angles P-C4'-P energy: -20.714 tors. eta vs tors. theta energy: -38.302 Dist. restrs. and SS energy: 8.375 (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: 7 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -594.872090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.872090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.202070 (E_RNA) where: Base-Base interactions energy: -425.870 where: short stacking energy: -163.489 Base-Backbone interact. energy: -0.078 local terms energy: -169.253365 where: bonds (distance) C4'-P energy: -30.482 bonds (distance) P-C4' energy: -29.207 flat angles C4'-P-C4' energy: -33.008 flat angles P-C4'-P energy: -23.657 tors. eta vs tors. theta energy: -52.899 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: 2, replica: 2 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -579.562799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.562799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.624048 (E_RNA) where: Base-Base interactions energy: -421.446 where: short stacking energy: -157.090 Base-Backbone interact. energy: -0.005 local terms energy: -158.172950 where: bonds (distance) C4'-P energy: -26.531 bonds (distance) P-C4' energy: -30.935 flat angles C4'-P-C4' energy: -29.356 flat angles P-C4'-P energy: -23.107 tors. eta vs tors. theta energy: -48.244 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -582.100937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.100937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.313743 (E_RNA) where: Base-Base interactions energy: -430.793 where: short stacking energy: -162.900 Base-Backbone interact. energy: -0.156 local terms energy: -151.364935 where: bonds (distance) C4'-P energy: -24.931 bonds (distance) P-C4' energy: -24.010 flat angles C4'-P-C4' energy: -29.459 flat angles P-C4'-P energy: -23.406 tors. eta vs tors. theta energy: -49.559 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -558.033536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.033536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.220713 (E_RNA) where: Base-Base interactions energy: -404.264 where: short stacking energy: -150.627 Base-Backbone interact. energy: -0.006 local terms energy: -155.120571 where: bonds (distance) C4'-P energy: -22.963 bonds (distance) P-C4' energy: -29.785 flat angles C4'-P-C4' energy: -30.222 flat angles P-C4'-P energy: -23.523 tors. eta vs tors. theta energy: -48.627 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.170 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -537.775871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.775871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.590518 (E_RNA) where: Base-Base interactions energy: -397.875 where: short stacking energy: -151.566 Base-Backbone interact. energy: 0.710 local terms energy: -141.425522 where: bonds (distance) C4'-P energy: -19.998 bonds (distance) P-C4' energy: -22.536 flat angles C4'-P-C4' energy: -30.655 flat angles P-C4'-P energy: -21.742 tors. eta vs tors. theta energy: -46.495 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: 6, replica: 9 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -564.210437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.210437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.784777 (E_RNA) where: Base-Base interactions energy: -412.678 where: short stacking energy: -156.762 Base-Backbone interact. energy: -0.001 local terms energy: -152.105742 where: bonds (distance) C4'-P energy: -28.471 bonds (distance) P-C4' energy: -25.534 flat angles C4'-P-C4' energy: -30.535 flat angles P-C4'-P energy: -19.858 tors. eta vs tors. theta energy: -47.708 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: 7, replica: 10 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -543.036523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.036523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.541430 (E_RNA) where: Base-Base interactions energy: -396.622 where: short stacking energy: -153.845 Base-Backbone interact. energy: -0.009 local terms energy: -146.910796 where: bonds (distance) C4'-P energy: -22.976 bonds (distance) P-C4' energy: -23.705 flat angles C4'-P-C4' energy: -31.053 flat angles P-C4'-P energy: -22.739 tors. eta vs tors. theta energy: -46.438 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: 5 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -546.687991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.687991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.078789 (E_RNA) where: Base-Base interactions energy: -405.446 where: short stacking energy: -155.367 Base-Backbone interact. energy: -0.003 local terms energy: -141.629231 where: bonds (distance) C4'-P energy: -21.114 bonds (distance) P-C4' energy: -22.241 flat angles C4'-P-C4' energy: -30.242 flat angles P-C4'-P energy: -21.430 tors. eta vs tors. theta energy: -46.603 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: 1 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -492.911500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.911500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.858942 (E_RNA) where: Base-Base interactions energy: -379.240 where: short stacking energy: -140.753 Base-Backbone interact. energy: 0.483 local terms energy: -116.101359 where: bonds (distance) C4'-P energy: -17.599 bonds (distance) P-C4' energy: -20.894 flat angles C4'-P-C4' energy: -23.445 flat angles P-C4'-P energy: -16.168 tors. eta vs tors. theta energy: -37.995 Dist. restrs. and SS energy: 1.947 (S_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: 106 Temperature: 1.350000 Total energy: -466.681173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.681173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.322801 (E_RNA) where: Base-Base interactions energy: -348.433 where: short stacking energy: -126.569 Base-Backbone interact. energy: 1.417 local terms energy: -120.306913 where: bonds (distance) C4'-P energy: -23.392 bonds (distance) P-C4' energy: -30.356 flat angles C4'-P-C4' energy: -19.053 flat angles P-C4'-P energy: -10.967 tors. eta vs tors. theta energy: -36.539 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -590.883445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.883445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.335439 (E_RNA) where: Base-Base interactions energy: -422.044 where: short stacking energy: -161.830 Base-Backbone interact. energy: -0.009 local terms energy: -169.282459 where: bonds (distance) C4'-P energy: -31.840 bonds (distance) P-C4' energy: -32.374 flat angles C4'-P-C4' energy: -32.592 flat angles P-C4'-P energy: -21.794 tors. eta vs tors. theta energy: -50.681 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: 2, replica: 3 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -591.565239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.565239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.105810 (E_RNA) where: Base-Base interactions energy: -419.960 where: short stacking energy: -162.850 Base-Backbone interact. energy: -0.122 local terms energy: -172.807864 where: bonds (distance) C4'-P energy: -32.826 bonds (distance) P-C4' energy: -29.728 flat angles C4'-P-C4' energy: -35.737 flat angles P-C4'-P energy: -22.789 tors. eta vs tors. theta energy: -51.728 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.784 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -577.686010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.686010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.050804 (E_RNA) where: Base-Base interactions energy: -415.763 where: short stacking energy: -162.379 Base-Backbone interact. energy: -0.025 local terms energy: -162.729387 where: bonds (distance) C4'-P energy: -27.159 bonds (distance) P-C4' energy: -28.346 flat angles C4'-P-C4' energy: -33.518 flat angles P-C4'-P energy: -24.664 tors. eta vs tors. theta energy: -49.042 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.467 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -558.644667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.644667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.882494 (E_RNA) where: Base-Base interactions energy: -407.025 where: short stacking energy: -151.089 Base-Backbone interact. energy: 0.994 local terms energy: -152.851608 where: bonds (distance) C4'-P energy: -27.482 bonds (distance) P-C4' energy: -26.799 flat angles C4'-P-C4' energy: -28.397 flat angles P-C4'-P energy: -24.026 tors. eta vs tors. theta energy: -46.148 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -548.220436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.220436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.511094 (E_RNA) where: Base-Base interactions energy: -407.738 where: short stacking energy: -151.043 Base-Backbone interact. energy: 3.268 local terms energy: -144.343618 where: bonds (distance) C4'-P energy: -27.763 bonds (distance) P-C4' energy: -20.698 flat angles C4'-P-C4' energy: -30.520 flat angles P-C4'-P energy: -17.982 tors. eta vs tors. theta energy: -47.381 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.303 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -565.437724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.437724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.652765 (E_RNA) where: Base-Base interactions energy: -416.000 where: short stacking energy: -157.105 Base-Backbone interact. energy: -0.007 local terms energy: -149.645151 where: bonds (distance) C4'-P energy: -24.288 bonds (distance) P-C4' energy: -25.012 flat angles C4'-P-C4' energy: -29.888 flat angles P-C4'-P energy: -20.246 tors. eta vs tors. theta energy: -50.211 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: 7, replica: 10 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -554.827920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.827920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.916948 (E_RNA) where: Base-Base interactions energy: -417.431 where: short stacking energy: -158.845 Base-Backbone interact. energy: -0.001 local terms energy: -137.484679 where: bonds (distance) C4'-P energy: -20.230 bonds (distance) P-C4' energy: -18.347 flat angles C4'-P-C4' energy: -30.135 flat angles P-C4'-P energy: -20.737 tors. eta vs tors. theta energy: -48.036 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: 8, replica: 5 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -542.604862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.604862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.890036 (E_RNA) where: Base-Base interactions energy: -394.565 where: short stacking energy: -140.293 Base-Backbone interact. energy: -0.002 local terms energy: -148.323068 where: bonds (distance) C4'-P energy: -28.218 bonds (distance) P-C4' energy: -21.043 flat angles C4'-P-C4' energy: -25.217 flat angles P-C4'-P energy: -24.723 tors. eta vs tors. theta energy: -49.122 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -487.152662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.152662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.686674 (E_RNA) where: Base-Base interactions energy: -376.135 where: short stacking energy: -140.329 Base-Backbone interact. energy: 6.494 local terms energy: -120.097633 where: bonds (distance) C4'-P energy: -14.516 bonds (distance) P-C4' energy: -22.956 flat angles C4'-P-C4' energy: -28.131 flat angles P-C4'-P energy: -15.842 tors. eta vs tors. theta energy: -38.653 Dist. restrs. and SS energy: 2.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -458.914772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.914772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.619260 (E_RNA) where: Base-Base interactions energy: -342.276 where: short stacking energy: -126.094 Base-Backbone interact. energy: 0.244 local terms energy: -119.587346 where: bonds (distance) C4'-P energy: -19.984 bonds (distance) P-C4' energy: -17.500 flat angles C4'-P-C4' energy: -28.332 flat angles P-C4'-P energy: -16.044 tors. eta vs tors. theta energy: -37.727 Dist. restrs. and SS energy: 2.704 (S_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: 108 Temperature: 0.900000 Total energy: -591.418813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.418813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.678389 (E_RNA) where: Base-Base interactions energy: -426.252 where: short stacking energy: -162.799 Base-Backbone interact. energy: -0.211 local terms energy: -165.215082 where: bonds (distance) C4'-P energy: -27.704 bonds (distance) P-C4' energy: -30.476 flat angles C4'-P-C4' energy: -32.157 flat angles P-C4'-P energy: -26.259 tors. eta vs tors. theta energy: -48.619 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: 7 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -583.181346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.181346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.122258 (E_RNA) where: Base-Base interactions energy: -418.364 where: short stacking energy: -162.039 Base-Backbone interact. energy: -0.042 local terms energy: -165.716047 where: bonds (distance) C4'-P energy: -26.529 bonds (distance) P-C4' energy: -33.302 flat angles C4'-P-C4' energy: -33.175 flat angles P-C4'-P energy: -23.219 tors. eta vs tors. theta energy: -49.491 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -565.768368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.768368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.975657 (E_RNA) where: Base-Base interactions energy: -414.749 where: short stacking energy: -161.101 Base-Backbone interact. energy: -0.001 local terms energy: -151.226278 where: bonds (distance) C4'-P energy: -26.139 bonds (distance) P-C4' energy: -22.560 flat angles C4'-P-C4' energy: -32.078 flat angles P-C4'-P energy: -24.699 tors. eta vs tors. theta energy: -45.750 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: 108 Temperature: 1.050000 Total energy: -568.656359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.656359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.991822 (E_RNA) where: Base-Base interactions energy: -413.801 where: short stacking energy: -159.159 Base-Backbone interact. energy: -0.122 local terms energy: -155.638812 where: bonds (distance) C4'-P energy: -21.702 bonds (distance) P-C4' energy: -29.325 flat angles C4'-P-C4' energy: -32.949 flat angles P-C4'-P energy: -22.070 tors. eta vs tors. theta energy: -49.593 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.570 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -567.200629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.200629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.451216 (E_RNA) where: Base-Base interactions energy: -410.554 where: short stacking energy: -155.182 Base-Backbone interact. energy: -0.003 local terms energy: -156.893733 where: bonds (distance) C4'-P energy: -31.314 bonds (distance) P-C4' energy: -26.158 flat angles C4'-P-C4' energy: -27.743 flat angles P-C4'-P energy: -22.101 tors. eta vs tors. theta energy: -49.578 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -527.316805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.316805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.609669 (E_RNA) where: Base-Base interactions energy: -387.619 where: short stacking energy: -142.990 Base-Backbone interact. energy: -0.034 local terms energy: -140.095741 where: bonds (distance) C4'-P energy: -25.308 bonds (distance) P-C4' energy: -26.346 flat angles C4'-P-C4' energy: -22.071 flat angles P-C4'-P energy: -19.797 tors. eta vs tors. theta energy: -46.575 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -552.157911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.157911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.530751 (E_RNA) where: Base-Base interactions energy: -410.418 where: short stacking energy: -157.886 Base-Backbone interact. energy: -0.001 local terms energy: -142.914601 where: bonds (distance) C4'-P energy: -21.955 bonds (distance) P-C4' energy: -20.859 flat angles C4'-P-C4' energy: -28.824 flat angles P-C4'-P energy: -21.956 tors. eta vs tors. theta energy: -49.321 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.802 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -550.166162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.166162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.923461 (E_RNA) where: Base-Base interactions energy: -402.912 where: short stacking energy: -152.140 Base-Backbone interact. energy: -0.007 local terms energy: -148.004886 where: bonds (distance) C4'-P energy: -21.263 bonds (distance) P-C4' energy: -28.702 flat angles C4'-P-C4' energy: -28.334 flat angles P-C4'-P energy: -21.689 tors. eta vs tors. theta energy: -48.017 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -459.977436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.977436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.035801 (E_RNA) where: Base-Base interactions energy: -341.195 where: short stacking energy: -119.231 Base-Backbone interact. energy: -0.860 local terms energy: -118.981065 where: bonds (distance) C4'-P energy: -17.318 bonds (distance) P-C4' energy: -19.858 flat angles C4'-P-C4' energy: -27.420 flat angles P-C4'-P energy: -20.732 tors. eta vs tors. theta energy: -33.653 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: 10, replica: 1 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -477.429255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.429255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.872663 (E_RNA) where: Base-Base interactions energy: -365.495 where: short stacking energy: -131.269 Base-Backbone interact. energy: -0.055 local terms energy: -114.323180 where: bonds (distance) C4'-P energy: -19.771 bonds (distance) P-C4' energy: -16.334 flat angles C4'-P-C4' energy: -31.800 flat angles P-C4'-P energy: -8.699 tors. eta vs tors. theta energy: -37.720 Dist. restrs. and SS energy: 2.443 (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: 3 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -589.932983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.932983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.140902 (E_RNA) where: Base-Base interactions energy: -429.755 where: short stacking energy: -161.893 Base-Backbone interact. energy: -0.001 local terms energy: -160.385082 where: bonds (distance) C4'-P energy: -25.428 bonds (distance) P-C4' energy: -27.343 flat angles C4'-P-C4' energy: -34.629 flat angles P-C4'-P energy: -23.014 tors. eta vs tors. theta energy: -49.971 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: 7 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -589.714989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.714989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.858967 (E_RNA) where: Base-Base interactions energy: -422.158 where: short stacking energy: -164.256 Base-Backbone interact. energy: -0.015 local terms energy: -167.686048 where: bonds (distance) C4'-P energy: -26.135 bonds (distance) P-C4' energy: -30.466 flat angles C4'-P-C4' energy: -33.106 flat angles P-C4'-P energy: -27.143 tors. eta vs tors. theta energy: -50.836 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: 8 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -567.139372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.139372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.328132 (E_RNA) where: Base-Base interactions energy: -409.608 where: short stacking energy: -154.486 Base-Backbone interact. energy: -0.007 local terms energy: -157.713844 where: bonds (distance) C4'-P energy: -24.114 bonds (distance) P-C4' energy: -23.533 flat angles C4'-P-C4' energy: -34.288 flat angles P-C4'-P energy: -26.497 tors. eta vs tors. theta energy: -49.282 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: 9 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -572.866293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.866293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.949699 (E_RNA) where: Base-Base interactions energy: -409.176 where: short stacking energy: -151.989 Base-Backbone interact. energy: 2.753 local terms energy: -166.526793 where: bonds (distance) C4'-P energy: -27.562 bonds (distance) P-C4' energy: -30.845 flat angles C4'-P-C4' energy: -34.734 flat angles P-C4'-P energy: -21.308 tors. eta vs tors. theta energy: -52.078 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: 2 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -562.553400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.553400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.632767 (E_RNA) where: Base-Base interactions energy: -412.972 where: short stacking energy: -156.440 Base-Backbone interact. energy: 0.532 local terms energy: -150.694115 where: bonds (distance) C4'-P energy: -24.847 bonds (distance) P-C4' energy: -24.048 flat angles C4'-P-C4' energy: -30.894 flat angles P-C4'-P energy: -20.429 tors. eta vs tors. theta energy: -50.476 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.501 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -556.666285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.666285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.099574 (E_RNA) where: Base-Base interactions energy: -419.741 where: short stacking energy: -160.153 Base-Backbone interact. energy: -0.002 local terms energy: -137.355773 where: bonds (distance) C4'-P energy: -18.274 bonds (distance) P-C4' energy: -30.313 flat angles C4'-P-C4' energy: -27.893 flat angles P-C4'-P energy: -15.036 tors. eta vs tors. theta energy: -45.839 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -526.503209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.503209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.941783 (E_RNA) where: Base-Base interactions energy: -396.566 where: short stacking energy: -144.796 Base-Backbone interact. energy: -0.019 local terms energy: -130.356676 where: bonds (distance) C4'-P energy: -19.732 bonds (distance) P-C4' energy: -19.780 flat angles C4'-P-C4' energy: -24.424 flat angles P-C4'-P energy: -19.048 tors. eta vs tors. theta energy: -47.372 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: 10 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -544.463320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.463320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.754232 (E_RNA) where: Base-Base interactions energy: -400.829 where: short stacking energy: -146.320 Base-Backbone interact. energy: -0.177 local terms energy: -143.747594 where: bonds (distance) C4'-P energy: -18.339 bonds (distance) P-C4' energy: -30.257 flat angles C4'-P-C4' energy: -24.844 flat angles P-C4'-P energy: -23.460 tors. eta vs tors. theta energy: -46.848 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: 4 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -459.920206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.920206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.806121 (E_RNA) where: Base-Base interactions energy: -332.790 where: short stacking energy: -118.368 Base-Backbone interact. energy: -1.388 local terms energy: -128.628229 where: bonds (distance) C4'-P energy: -21.235 bonds (distance) P-C4' energy: -25.579 flat angles C4'-P-C4' energy: -27.338 flat angles P-C4'-P energy: -16.016 tors. eta vs tors. theta energy: -38.459 Dist. restrs. and SS energy: 2.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -473.553248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.553248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.377000 (E_RNA) where: Base-Base interactions energy: -354.200 where: short stacking energy: -129.992 Base-Backbone interact. energy: -0.045 local terms energy: -123.131289 where: bonds (distance) C4'-P energy: -19.534 bonds (distance) P-C4' energy: -20.931 flat angles C4'-P-C4' energy: -25.444 flat angles P-C4'-P energy: -19.111 tors. eta vs tors. theta energy: -38.111 Dist. restrs. and SS energy: 3.824 (S_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: 110 Temperature: 0.900000 Total energy: -587.390247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.390247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.711689 (E_RNA) where: Base-Base interactions energy: -424.677 where: short stacking energy: -156.908 Base-Backbone interact. energy: -0.009 local terms energy: -163.026380 where: bonds (distance) C4'-P energy: -26.664 bonds (distance) P-C4' energy: -29.502 flat angles C4'-P-C4' energy: -29.857 flat angles P-C4'-P energy: -26.075 tors. eta vs tors. theta energy: -50.928 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: 3 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -581.596761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.596761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.637593 (E_RNA) where: Base-Base interactions energy: -425.935 where: short stacking energy: -161.072 Base-Backbone interact. energy: -0.001 local terms energy: -155.702292 where: bonds (distance) C4'-P energy: -25.629 bonds (distance) P-C4' energy: -22.960 flat angles C4'-P-C4' energy: -32.881 flat angles P-C4'-P energy: -23.955 tors. eta vs tors. theta energy: -50.278 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: 9 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -577.606980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.606980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.758137 (E_RNA) where: Base-Base interactions energy: -414.347 where: short stacking energy: -152.501 Base-Backbone interact. energy: 0.358 local terms energy: -163.769428 where: bonds (distance) C4'-P energy: -27.012 bonds (distance) P-C4' energy: -28.954 flat angles C4'-P-C4' energy: -32.483 flat angles P-C4'-P energy: -25.612 tors. eta vs tors. theta energy: -49.708 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: 8 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -572.635191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.635191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.015159 (E_RNA) where: Base-Base interactions energy: -412.027 where: short stacking energy: -156.987 Base-Backbone interact. energy: -0.027 local terms energy: -160.961091 where: bonds (distance) C4'-P energy: -27.045 bonds (distance) P-C4' energy: -31.766 flat angles C4'-P-C4' energy: -32.740 flat angles P-C4'-P energy: -21.752 tors. eta vs tors. theta energy: -47.658 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: 5 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -574.192273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.192273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.424418 (E_RNA) where: Base-Base interactions energy: -419.941 where: short stacking energy: -161.795 Base-Backbone interact. energy: -0.004 local terms energy: -154.479323 where: bonds (distance) C4'-P energy: -23.926 bonds (distance) P-C4' energy: -24.929 flat angles C4'-P-C4' energy: -27.854 flat angles P-C4'-P energy: -28.118 tors. eta vs tors. theta energy: -49.652 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: 2 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -554.518840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.518840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.815190 (E_RNA) where: Base-Base interactions energy: -407.190 where: short stacking energy: -154.001 Base-Backbone interact. energy: -0.010 local terms energy: -148.311054 where: bonds (distance) C4'-P energy: -21.734 bonds (distance) P-C4' energy: -21.403 flat angles C4'-P-C4' energy: -31.244 flat angles P-C4'-P energy: -24.898 tors. eta vs tors. theta energy: -49.032 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.696 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -550.871845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.871845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.355439 (E_RNA) where: Base-Base interactions energy: -394.511 where: short stacking energy: -145.277 Base-Backbone interact. energy: -0.001 local terms energy: -156.843095 where: bonds (distance) C4'-P energy: -29.016 bonds (distance) P-C4' energy: -29.273 flat angles C4'-P-C4' energy: -28.423 flat angles P-C4'-P energy: -21.393 tors. eta vs tors. theta energy: -48.738 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: 8, replica: 6 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -540.170184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.170184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.386924 (E_RNA) where: Base-Base interactions energy: -396.231 where: short stacking energy: -147.843 Base-Backbone interact. energy: -0.016 local terms energy: -144.139793 where: bonds (distance) C4'-P energy: -16.096 bonds (distance) P-C4' energy: -29.952 flat angles C4'-P-C4' energy: -28.066 flat angles P-C4'-P energy: -20.214 tors. eta vs tors. theta energy: -49.812 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -485.281545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.281545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.275356 (E_RNA) where: Base-Base interactions energy: -359.639 where: short stacking energy: -132.281 Base-Backbone interact. energy: 1.450 local terms energy: -129.085708 where: bonds (distance) C4'-P energy: -21.196 bonds (distance) P-C4' energy: -28.782 flat angles C4'-P-C4' energy: -26.261 flat angles P-C4'-P energy: -16.077 tors. eta vs tors. theta energy: -36.769 Dist. restrs. and SS energy: 1.994 (S_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: 110 Temperature: 1.350000 Total energy: -475.778782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.778782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.315242 (E_RNA) where: Base-Base interactions energy: -363.021 where: short stacking energy: -137.986 Base-Backbone interact. energy: -1.603 local terms energy: -112.691234 where: bonds (distance) C4'-P energy: -21.203 bonds (distance) P-C4' energy: -18.771 flat angles C4'-P-C4' energy: -20.039 flat angles P-C4'-P energy: -14.870 tors. eta vs tors. theta energy: -37.808 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: 1, replica: 7 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -596.410019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.410019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.656479 (E_RNA) where: Base-Base interactions energy: -425.991 where: short stacking energy: -160.949 Base-Backbone interact. energy: -0.001 local terms energy: -170.664635 where: bonds (distance) C4'-P energy: -30.462 bonds (distance) P-C4' energy: -29.077 flat angles C4'-P-C4' energy: -33.169 flat angles P-C4'-P energy: -25.936 tors. eta vs tors. theta energy: -52.021 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: 2, replica: 9 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -586.374254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.374254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.615063 (E_RNA) where: Base-Base interactions energy: -417.913 where: short stacking energy: -161.293 Base-Backbone interact. energy: -0.002 local terms energy: -168.700462 where: bonds (distance) C4'-P energy: -31.886 bonds (distance) P-C4' energy: -33.045 flat angles C4'-P-C4' energy: -28.584 flat angles P-C4'-P energy: -24.502 tors. eta vs tors. theta energy: -50.683 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -579.826906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.826906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.220110 (E_RNA) where: Base-Base interactions energy: -419.198 where: short stacking energy: -162.517 Base-Backbone interact. energy: -0.005 local terms energy: -161.017118 where: bonds (distance) C4'-P energy: -25.237 bonds (distance) P-C4' energy: -28.005 flat angles C4'-P-C4' energy: -33.077 flat angles P-C4'-P energy: -24.705 tors. eta vs tors. theta energy: -49.994 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: 8 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -575.081096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.081096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.342219 (E_RNA) where: Base-Base interactions energy: -420.628 where: short stacking energy: -165.089 Base-Backbone interact. energy: -0.001 local terms energy: -154.713320 where: bonds (distance) C4'-P energy: -24.016 bonds (distance) P-C4' energy: -23.641 flat angles C4'-P-C4' energy: -31.120 flat angles P-C4'-P energy: -25.566 tors. eta vs tors. theta energy: -50.370 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: 5 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -570.740507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.740507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.963525 (E_RNA) where: Base-Base interactions energy: -419.926 where: short stacking energy: -159.574 Base-Backbone interact. energy: -0.070 local terms energy: -150.967126 where: bonds (distance) C4'-P energy: -26.769 bonds (distance) P-C4' energy: -22.856 flat angles C4'-P-C4' energy: -28.906 flat angles P-C4'-P energy: -23.520 tors. eta vs tors. theta energy: -48.916 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: 10 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -557.519175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.519175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.382468 (E_RNA) where: Base-Base interactions energy: -405.501 where: short stacking energy: -157.144 Base-Backbone interact. energy: -0.012 local terms energy: -152.869550 where: bonds (distance) C4'-P energy: -23.270 bonds (distance) P-C4' energy: -29.269 flat angles C4'-P-C4' energy: -31.504 flat angles P-C4'-P energy: -21.529 tors. eta vs tors. theta energy: -47.297 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -554.072019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.072019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.269311 (E_RNA) where: Base-Base interactions energy: -410.659 where: short stacking energy: -151.387 Base-Backbone interact. energy: 0.113 local terms energy: -144.133453 where: bonds (distance) C4'-P energy: -22.482 bonds (distance) P-C4' energy: -23.032 flat angles C4'-P-C4' energy: -25.823 flat angles P-C4'-P energy: -22.798 tors. eta vs tors. theta energy: -49.999 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.410 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -525.640473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.640473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.950587 (E_RNA) where: Base-Base interactions energy: -386.023 where: short stacking energy: -148.745 Base-Backbone interact. energy: -0.003 local terms energy: -139.924647 where: bonds (distance) C4'-P energy: -18.770 bonds (distance) P-C4' energy: -26.784 flat angles C4'-P-C4' energy: -28.923 flat angles P-C4'-P energy: -22.748 tors. eta vs tors. theta energy: -42.700 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: 1 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -471.579004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.579004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.291975 (E_RNA) where: Base-Base interactions energy: -357.933 where: short stacking energy: -132.394 Base-Backbone interact. energy: 0.040 local terms energy: -114.398785 where: bonds (distance) C4'-P energy: -9.548 bonds (distance) P-C4' energy: -21.340 flat angles C4'-P-C4' energy: -29.081 flat angles P-C4'-P energy: -22.138 tors. eta vs tors. theta energy: -32.292 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -459.386439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.386439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.035222 (E_RNA) where: Base-Base interactions energy: -347.261 where: short stacking energy: -122.689 Base-Backbone interact. energy: -0.712 local terms energy: -113.061865 where: bonds (distance) C4'-P energy: -15.093 bonds (distance) P-C4' energy: -19.699 flat angles C4'-P-C4' energy: -26.199 flat angles P-C4'-P energy: -15.342 tors. eta vs tors. theta energy: -36.728 Dist. restrs. and SS energy: 1.649 (S_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: 112 Temperature: 0.900000 Total energy: -588.851643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.851643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.996388 (E_RNA) where: Base-Base interactions energy: -427.624 where: short stacking energy: -166.394 Base-Backbone interact. energy: -0.240 local terms energy: -161.131962 where: bonds (distance) C4'-P energy: -26.393 bonds (distance) P-C4' energy: -27.876 flat angles C4'-P-C4' energy: -33.068 flat angles P-C4'-P energy: -24.362 tors. eta vs tors. theta energy: -49.433 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: 7 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -579.377492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.377492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.636002 (E_RNA) where: Base-Base interactions energy: -427.545 where: short stacking energy: -165.113 Base-Backbone interact. energy: -0.001 local terms energy: -152.090584 where: bonds (distance) C4'-P energy: -26.173 bonds (distance) P-C4' energy: -21.747 flat angles C4'-P-C4' energy: -29.589 flat angles P-C4'-P energy: -22.825 tors. eta vs tors. theta energy: -51.756 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: 112 Temperature: 1.000000 Total energy: -579.120844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.120844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.300988 (E_RNA) where: Base-Base interactions energy: -412.713 where: short stacking energy: -157.709 Base-Backbone interact. energy: -0.048 local terms energy: -166.540498 where: bonds (distance) C4'-P energy: -31.439 bonds (distance) P-C4' energy: -28.454 flat angles C4'-P-C4' energy: -32.462 flat angles P-C4'-P energy: -23.576 tors. eta vs tors. theta energy: -50.610 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: 3 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -583.059229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.059229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.214109 (E_RNA) where: Base-Base interactions energy: -425.174 where: short stacking energy: -165.774 Base-Backbone interact. energy: -0.004 local terms energy: -158.600127 where: bonds (distance) C4'-P energy: -27.689 bonds (distance) P-C4' energy: -28.688 flat angles C4'-P-C4' energy: -28.885 flat angles P-C4'-P energy: -24.314 tors. eta vs tors. theta energy: -49.025 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.564 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -566.234499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.234499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.804558 (E_RNA) where: Base-Base interactions energy: -405.530 where: short stacking energy: -153.078 Base-Backbone interact. energy: -0.001 local terms energy: -161.272776 where: bonds (distance) C4'-P energy: -30.631 bonds (distance) P-C4' energy: -27.418 flat angles C4'-P-C4' energy: -29.577 flat angles P-C4'-P energy: -24.735 tors. eta vs tors. theta energy: -48.911 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -562.052854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.052854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.428635 (E_RNA) where: Base-Base interactions energy: -402.065 where: short stacking energy: -154.347 Base-Backbone interact. energy: -1.266 local terms energy: -159.096676 where: bonds (distance) C4'-P energy: -25.651 bonds (distance) P-C4' energy: -30.730 flat angles C4'-P-C4' energy: -30.464 flat angles P-C4'-P energy: -22.375 tors. eta vs tors. theta energy: -49.876 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: 7, replica: 6 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -548.839793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.839793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.211174 (E_RNA) where: Base-Base interactions energy: -399.120 where: short stacking energy: -156.511 Base-Backbone interact. energy: -0.341 local terms energy: -149.750198 where: bonds (distance) C4'-P energy: -24.540 bonds (distance) P-C4' energy: -29.529 flat angles C4'-P-C4' energy: -27.670 flat angles P-C4'-P energy: -19.405 tors. eta vs tors. theta energy: -48.607 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -542.774341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.774341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.076748 (E_RNA) where: Base-Base interactions energy: -412.493 where: short stacking energy: -153.626 Base-Backbone interact. energy: -0.054 local terms energy: -130.598270 where: bonds (distance) C4'-P energy: -15.712 bonds (distance) P-C4' energy: -19.848 flat angles C4'-P-C4' energy: -26.760 flat angles P-C4'-P energy: -19.933 tors. eta vs tors. theta energy: -48.346 Dist. restrs. and SS energy: 0.302 (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: 4 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -474.522668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.522668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.883998 (E_RNA) where: Base-Base interactions energy: -356.967 where: short stacking energy: -138.264 Base-Backbone interact. energy: 0.716 local terms energy: -123.632621 where: bonds (distance) C4'-P energy: -26.544 bonds (distance) P-C4' energy: -16.917 flat angles C4'-P-C4' energy: -25.377 flat angles P-C4'-P energy: -17.514 tors. eta vs tors. theta energy: -37.281 Dist. restrs. and SS energy: 5.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -465.975348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.975348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.264973 (E_RNA) where: Base-Base interactions energy: -344.563 where: short stacking energy: -126.609 Base-Backbone interact. energy: 1.464 local terms energy: -126.154586 where: bonds (distance) C4'-P energy: -19.700 bonds (distance) P-C4' energy: -23.169 flat angles C4'-P-C4' energy: -29.758 flat angles P-C4'-P energy: -17.058 tors. eta vs tors. theta energy: -36.469 Dist. restrs. and SS energy: 2.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.989 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -587.012182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.012182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.705218 (E_RNA) where: Base-Base interactions energy: -428.206 where: short stacking energy: -164.898 Base-Backbone interact. energy: -0.367 local terms energy: -159.132193 where: bonds (distance) C4'-P energy: -23.800 bonds (distance) P-C4' energy: -26.807 flat angles C4'-P-C4' energy: -34.146 flat angles P-C4'-P energy: -26.762 tors. eta vs tors. theta energy: -47.616 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -585.148217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.148217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.684277 (E_RNA) where: Base-Base interactions energy: -419.918 where: short stacking energy: -156.945 Base-Backbone interact. energy: -0.001 local terms energy: -165.765417 where: bonds (distance) C4'-P energy: -26.751 bonds (distance) P-C4' energy: -28.113 flat angles C4'-P-C4' energy: -35.257 flat angles P-C4'-P energy: -22.856 tors. eta vs tors. theta energy: -52.789 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: 3, replica: 7 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -572.847939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.847939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.090605 (E_RNA) where: Base-Base interactions energy: -417.085 where: short stacking energy: -163.347 Base-Backbone interact. energy: -0.002 local terms energy: -156.002875 where: bonds (distance) C4'-P energy: -23.175 bonds (distance) P-C4' energy: -29.331 flat angles C4'-P-C4' energy: -32.222 flat angles P-C4'-P energy: -23.127 tors. eta vs tors. theta energy: -48.147 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: 5 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -566.472888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.472888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.084901 (E_RNA) where: Base-Base interactions energy: -413.737 where: short stacking energy: -156.990 Base-Backbone interact. energy: -0.003 local terms energy: -153.517186 where: bonds (distance) C4'-P energy: -30.030 bonds (distance) P-C4' energy: -22.395 flat angles C4'-P-C4' energy: -27.304 flat angles P-C4'-P energy: -25.416 tors. eta vs tors. theta energy: -48.372 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -559.387933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.387933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.539859 (E_RNA) where: Base-Base interactions energy: -409.587 where: short stacking energy: -155.827 Base-Backbone interact. energy: -0.001 local terms energy: -149.952039 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -26.639 flat angles C4'-P-C4' energy: -30.134 flat angles P-C4'-P energy: -21.510 tors. eta vs tors. theta energy: -48.755 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: 6 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -547.891745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.891745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.408877 (E_RNA) where: Base-Base interactions energy: -399.125 where: short stacking energy: -152.211 Base-Backbone interact. energy: -0.128 local terms energy: -149.155566 where: bonds (distance) C4'-P energy: -24.696 bonds (distance) P-C4' energy: -18.792 flat angles C4'-P-C4' energy: -33.762 flat angles P-C4'-P energy: -21.592 tors. eta vs tors. theta energy: -50.313 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: 7, replica: 10 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -554.732805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.732805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.436289 (E_RNA) where: Base-Base interactions energy: -402.359 where: short stacking energy: -157.629 Base-Backbone interact. energy: -0.001 local terms energy: -153.076211 where: bonds (distance) C4'-P energy: -27.203 bonds (distance) P-C4' energy: -23.371 flat angles C4'-P-C4' energy: -29.733 flat angles P-C4'-P energy: -23.759 tors. eta vs tors. theta energy: -49.009 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: 8, replica: 2 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -544.002417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.002417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.234784 (E_RNA) where: Base-Base interactions energy: -394.149 where: short stacking energy: -143.201 Base-Backbone interact. energy: 0.018 local terms energy: -150.800437 where: bonds (distance) C4'-P energy: -18.052 bonds (distance) P-C4' energy: -26.050 flat angles C4'-P-C4' energy: -32.932 flat angles P-C4'-P energy: -24.515 tors. eta vs tors. theta energy: -49.251 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.696 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -460.576760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.576760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.771002 (E_RNA) where: Base-Base interactions energy: -334.827 where: short stacking energy: -126.895 Base-Backbone interact. energy: -1.009 local terms energy: -130.935889 where: bonds (distance) C4'-P energy: -29.683 bonds (distance) P-C4' energy: -26.873 flat angles C4'-P-C4' energy: -28.414 flat angles P-C4'-P energy: -9.897 tors. eta vs tors. theta energy: -36.069 Dist. restrs. and SS energy: 6.194 (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: 1 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -463.019128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.019128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.231845 (E_RNA) where: Base-Base interactions energy: -349.076 where: short stacking energy: -128.692 Base-Backbone interact. energy: 4.997 local terms energy: -120.153510 where: bonds (distance) C4'-P energy: -25.819 bonds (distance) P-C4' energy: -17.830 flat angles C4'-P-C4' energy: -29.124 flat angles P-C4'-P energy: -15.367 tors. eta vs tors. theta energy: -32.014 Dist. restrs. and SS energy: 1.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -593.945925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.945925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.046594 (E_RNA) where: Base-Base interactions energy: -429.221 where: short stacking energy: -163.428 Base-Backbone interact. energy: -0.124 local terms energy: -164.702520 where: bonds (distance) C4'-P energy: -24.007 bonds (distance) P-C4' energy: -32.722 flat angles C4'-P-C4' energy: -31.183 flat angles P-C4'-P energy: -24.640 tors. eta vs tors. theta energy: -52.151 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: 8 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -574.784856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.784856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.982434 (E_RNA) where: Base-Base interactions energy: -417.454 where: short stacking energy: -160.041 Base-Backbone interact. energy: -0.004 local terms energy: -157.524392 where: bonds (distance) C4'-P energy: -28.404 bonds (distance) P-C4' energy: -27.963 flat angles C4'-P-C4' energy: -26.937 flat angles P-C4'-P energy: -26.091 tors. eta vs tors. theta energy: -48.130 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -582.976267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.976267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.229356 (E_RNA) where: Base-Base interactions energy: -420.582 where: short stacking energy: -160.308 Base-Backbone interact. energy: -0.001 local terms energy: -162.646521 where: bonds (distance) C4'-P energy: -24.712 bonds (distance) P-C4' energy: -25.443 flat angles C4'-P-C4' energy: -35.372 flat angles P-C4'-P energy: -25.460 tors. eta vs tors. theta energy: -51.660 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: 7 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -568.773137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.773137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.965598 (E_RNA) where: Base-Base interactions energy: -410.136 where: short stacking energy: -157.017 Base-Backbone interact. energy: -0.043 local terms energy: -158.785993 where: bonds (distance) C4'-P energy: -26.876 bonds (distance) P-C4' energy: -24.707 flat angles C4'-P-C4' energy: -35.529 flat angles P-C4'-P energy: -21.899 tors. eta vs tors. theta energy: -49.774 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -568.399342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.399342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.619157 (E_RNA) where: Base-Base interactions energy: -411.439 where: short stacking energy: -154.446 Base-Backbone interact. energy: -0.001 local terms energy: -157.179217 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -28.451 flat angles C4'-P-C4' energy: -30.204 flat angles P-C4'-P energy: -25.635 tors. eta vs tors. theta energy: -48.571 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: 6, replica: 3 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -562.240558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.240558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.662426 (E_RNA) where: Base-Base interactions energy: -415.161 where: short stacking energy: -159.528 Base-Backbone interact. energy: -0.003 local terms energy: -147.497873 where: bonds (distance) C4'-P energy: -22.322 bonds (distance) P-C4' energy: -22.954 flat angles C4'-P-C4' energy: -25.508 flat angles P-C4'-P energy: -26.590 tors. eta vs tors. theta energy: -50.123 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: 114 Temperature: 1.200000 Total energy: -539.003300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.003300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.494603 (E_RNA) where: Base-Base interactions energy: -394.516 where: short stacking energy: -147.601 Base-Backbone interact. energy: -0.002 local terms energy: -146.059926 where: bonds (distance) C4'-P energy: -15.993 bonds (distance) P-C4' energy: -26.465 flat angles C4'-P-C4' energy: -27.165 flat angles P-C4'-P energy: -26.208 tors. eta vs tors. theta energy: -50.230 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.083 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -535.007242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.007242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.179770 (E_RNA) where: Base-Base interactions energy: -387.197 where: short stacking energy: -142.926 Base-Backbone interact. energy: -0.003 local terms energy: -147.980023 where: bonds (distance) C4'-P energy: -28.438 bonds (distance) P-C4' energy: -25.387 flat angles C4'-P-C4' energy: -27.273 flat angles P-C4'-P energy: -18.187 tors. eta vs tors. theta energy: -48.696 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -471.590517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.590517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.206781 (E_RNA) where: Base-Base interactions energy: -351.198 where: short stacking energy: -129.578 Base-Backbone interact. energy: -0.248 local terms energy: -125.760723 where: bonds (distance) C4'-P energy: -22.293 bonds (distance) P-C4' energy: -24.240 flat angles C4'-P-C4' energy: -27.650 flat angles P-C4'-P energy: -15.239 tors. eta vs tors. theta energy: -36.338 Dist. restrs. and SS energy: 5.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -494.172824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.172824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.233626 (E_RNA) where: Base-Base interactions energy: -363.941 where: short stacking energy: -141.684 Base-Backbone interact. energy: -0.023 local terms energy: -134.651424 where: bonds (distance) C4'-P energy: -23.894 bonds (distance) P-C4' energy: -28.717 flat angles C4'-P-C4' energy: -27.112 flat angles P-C4'-P energy: -14.103 tors. eta vs tors. theta energy: -40.826 Dist. restrs. and SS energy: 4.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.382 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -592.494199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.494199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.786324 (E_RNA) where: Base-Base interactions energy: -425.421 where: short stacking energy: -160.480 Base-Backbone interact. energy: -0.016 local terms energy: -167.349129 where: bonds (distance) C4'-P energy: -27.671 bonds (distance) P-C4' energy: -32.169 flat angles C4'-P-C4' energy: -33.632 flat angles P-C4'-P energy: -22.113 tors. eta vs tors. theta energy: -51.765 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: 8 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -577.424524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.424524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.017152 (E_RNA) where: Base-Base interactions energy: -425.797 where: short stacking energy: -160.774 Base-Backbone interact. energy: -0.123 local terms energy: -152.096850 where: bonds (distance) C4'-P energy: -21.212 bonds (distance) P-C4' energy: -24.793 flat angles C4'-P-C4' energy: -30.174 flat angles P-C4'-P energy: -24.519 tors. eta vs tors. theta energy: -51.399 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -585.496084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.496084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.726462 (E_RNA) where: Base-Base interactions energy: -422.177 where: short stacking energy: -162.369 Base-Backbone interact. energy: -0.000 local terms energy: -163.549222 where: bonds (distance) C4'-P energy: -24.901 bonds (distance) P-C4' energy: -31.561 flat angles C4'-P-C4' energy: -29.373 flat angles P-C4'-P energy: -27.938 tors. eta vs tors. theta energy: -49.777 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: 6 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -558.550333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.550333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.792452 (E_RNA) where: Base-Base interactions energy: -411.540 where: short stacking energy: -156.320 Base-Backbone interact. energy: -0.005 local terms energy: -147.247223 where: bonds (distance) C4'-P energy: -26.109 bonds (distance) P-C4' energy: -24.075 flat angles C4'-P-C4' energy: -31.548 flat angles P-C4'-P energy: -20.016 tors. eta vs tors. theta energy: -45.499 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: 7 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -570.846747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.846747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.937865 (E_RNA) where: Base-Base interactions energy: -421.966 where: short stacking energy: -159.645 Base-Backbone interact. energy: -0.002 local terms energy: -149.604932 where: bonds (distance) C4'-P energy: -26.939 bonds (distance) P-C4' energy: -21.739 flat angles C4'-P-C4' energy: -31.942 flat angles P-C4'-P energy: -19.345 tors. eta vs tors. theta energy: -49.640 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.635 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -549.454110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.454110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.048007 (E_RNA) where: Base-Base interactions energy: -402.791 where: short stacking energy: -149.297 Base-Backbone interact. energy: -0.003 local terms energy: -147.254784 where: bonds (distance) C4'-P energy: -23.564 bonds (distance) P-C4' energy: -24.925 flat angles C4'-P-C4' energy: -26.149 flat angles P-C4'-P energy: -23.386 tors. eta vs tors. theta energy: -49.231 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: 3 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -549.313562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.313562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.377464 (E_RNA) where: Base-Base interactions energy: -405.483 where: short stacking energy: -156.418 Base-Backbone interact. energy: -0.001 local terms energy: -144.141702 where: bonds (distance) C4'-P energy: -22.675 bonds (distance) P-C4' energy: -20.233 flat angles C4'-P-C4' energy: -28.776 flat angles P-C4'-P energy: -24.016 tors. eta vs tors. theta energy: -48.441 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -533.175069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.175069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.402608 (E_RNA) where: Base-Base interactions energy: -394.227 where: short stacking energy: -145.876 Base-Backbone interact. energy: -0.043 local terms energy: -139.132173 where: bonds (distance) C4'-P energy: -20.702 bonds (distance) P-C4' energy: -23.490 flat angles C4'-P-C4' energy: -26.184 flat angles P-C4'-P energy: -20.674 tors. eta vs tors. theta energy: -48.082 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: 9, replica: 4 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -468.409539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.409539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.303376 (E_RNA) where: Base-Base interactions energy: -343.596 where: short stacking energy: -120.474 Base-Backbone interact. energy: 1.261 local terms energy: -127.968125 where: bonds (distance) C4'-P energy: -17.802 bonds (distance) P-C4' energy: -24.080 flat angles C4'-P-C4' energy: -30.082 flat angles P-C4'-P energy: -19.039 tors. eta vs tors. theta energy: -36.965 Dist. restrs. and SS energy: 1.894 (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: 1 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -461.350758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.350758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.223391 (E_RNA) where: Base-Base interactions energy: -341.286 where: short stacking energy: -126.325 Base-Backbone interact. energy: -0.011 local terms energy: -121.925819 where: bonds (distance) C4'-P energy: -15.318 bonds (distance) P-C4' energy: -24.990 flat angles C4'-P-C4' energy: -31.467 flat angles P-C4'-P energy: -15.854 tors. eta vs tors. theta energy: -34.297 Dist. restrs. and SS energy: 1.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -593.997564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.997564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.203347 (E_RNA) where: Base-Base interactions energy: -424.688 where: short stacking energy: -159.607 Base-Backbone interact. energy: -0.001 local terms energy: -169.513905 where: bonds (distance) C4'-P energy: -28.869 bonds (distance) P-C4' energy: -28.626 flat angles C4'-P-C4' energy: -36.063 flat angles P-C4'-P energy: -25.271 tors. eta vs tors. theta energy: -50.685 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: 9 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -584.899006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.899006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.021262 (E_RNA) where: Base-Base interactions energy: -421.879 where: short stacking energy: -163.871 Base-Backbone interact. energy: -0.002 local terms energy: -163.139866 where: bonds (distance) C4'-P energy: -24.054 bonds (distance) P-C4' energy: -30.283 flat angles C4'-P-C4' energy: -32.838 flat angles P-C4'-P energy: -25.636 tors. eta vs tors. theta energy: -50.329 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: 5 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -588.204270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.204270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.512887 (E_RNA) where: Base-Base interactions energy: -424.284 where: short stacking energy: -162.390 Base-Backbone interact. energy: -0.003 local terms energy: -164.225542 where: bonds (distance) C4'-P energy: -26.747 bonds (distance) P-C4' energy: -31.456 flat angles C4'-P-C4' energy: -31.250 flat angles P-C4'-P energy: -22.465 tors. eta vs tors. theta energy: -52.308 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: 6 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -574.141385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.141385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.459260 (E_RNA) where: Base-Base interactions energy: -420.592 where: short stacking energy: -159.451 Base-Backbone interact. energy: -0.002 local terms energy: -153.864600 where: bonds (distance) C4'-P energy: -29.060 bonds (distance) P-C4' energy: -22.001 flat angles C4'-P-C4' energy: -30.236 flat angles P-C4'-P energy: -22.417 tors. eta vs tors. theta energy: -50.151 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: 7 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -568.324524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.324524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.429068 (E_RNA) where: Base-Base interactions energy: -410.339 where: short stacking energy: -158.688 Base-Backbone interact. energy: -0.002 local terms energy: -158.088815 where: bonds (distance) C4'-P energy: -28.136 bonds (distance) P-C4' energy: -24.891 flat angles C4'-P-C4' energy: -31.636 flat angles P-C4'-P energy: -23.568 tors. eta vs tors. theta energy: -49.858 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: 2 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -536.007060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.007060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.399885 (E_RNA) where: Base-Base interactions energy: -389.592 where: short stacking energy: -141.075 Base-Backbone interact. energy: -0.246 local terms energy: -146.562447 where: bonds (distance) C4'-P energy: -22.534 bonds (distance) P-C4' energy: -25.766 flat angles C4'-P-C4' energy: -25.478 flat angles P-C4'-P energy: -24.346 tors. eta vs tors. theta energy: -48.438 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: 7, replica: 10 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -552.867039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.867039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.135114 (E_RNA) where: Base-Base interactions energy: -410.190 where: short stacking energy: -154.423 Base-Backbone interact. energy: -0.002 local terms energy: -142.942826 where: bonds (distance) C4'-P energy: -23.304 bonds (distance) P-C4' energy: -20.045 flat angles C4'-P-C4' energy: -29.638 flat angles P-C4'-P energy: -24.642 tors. eta vs tors. theta energy: -45.313 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -551.864142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.864142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.283305 (E_RNA) where: Base-Base interactions energy: -393.318 where: short stacking energy: -148.231 Base-Backbone interact. energy: -0.002 local terms energy: -158.963837 where: bonds (distance) C4'-P energy: -26.441 bonds (distance) P-C4' energy: -27.534 flat angles C4'-P-C4' energy: -33.522 flat angles P-C4'-P energy: -23.110 tors. eta vs tors. theta energy: -48.357 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: 1 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -496.127404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.127404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.741041 (E_RNA) where: Base-Base interactions energy: -354.634 where: short stacking energy: -134.660 Base-Backbone interact. energy: 1.643 local terms energy: -147.749650 where: bonds (distance) C4'-P energy: -19.433 bonds (distance) P-C4' energy: -34.107 flat angles C4'-P-C4' energy: -33.756 flat angles P-C4'-P energy: -18.853 tors. eta vs tors. theta energy: -41.601 Dist. restrs. and SS energy: 4.614 (S_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: 116 Temperature: 1.350000 Total energy: -469.763964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.763964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.534459 (E_RNA) where: Base-Base interactions energy: -341.977 where: short stacking energy: -125.798 Base-Backbone interact. energy: 0.238 local terms energy: -130.795231 where: bonds (distance) C4'-P energy: -20.270 bonds (distance) P-C4' energy: -26.716 flat angles C4'-P-C4' energy: -30.619 flat angles P-C4'-P energy: -14.469 tors. eta vs tors. theta energy: -38.721 Dist. restrs. and SS energy: 2.770 (S_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: 117 Temperature: 0.900000 Total energy: -595.513742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.513742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.795603 (E_RNA) where: Base-Base interactions energy: -432.038 where: short stacking energy: -163.465 Base-Backbone interact. energy: -0.001 local terms energy: -163.756521 where: bonds (distance) C4'-P energy: -31.832 bonds (distance) P-C4' energy: -28.512 flat angles C4'-P-C4' energy: -30.983 flat angles P-C4'-P energy: -23.358 tors. eta vs tors. theta energy: -49.071 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -590.151920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.151920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.256934 (E_RNA) where: Base-Base interactions energy: -421.103 where: short stacking energy: -163.460 Base-Backbone interact. energy: -0.002 local terms energy: -169.151727 where: bonds (distance) C4'-P energy: -24.470 bonds (distance) P-C4' energy: -32.770 flat angles C4'-P-C4' energy: -31.032 flat angles P-C4'-P energy: -27.988 tors. eta vs tors. theta energy: -52.892 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -574.470963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.470963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.619189 (E_RNA) where: Base-Base interactions energy: -412.079 where: short stacking energy: -158.533 Base-Backbone interact. energy: -0.414 local terms energy: -162.126280 where: bonds (distance) C4'-P energy: -28.641 bonds (distance) P-C4' energy: -32.649 flat angles C4'-P-C4' energy: -31.767 flat angles P-C4'-P energy: -20.614 tors. eta vs tors. theta energy: -48.455 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: 7 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -565.204221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.204221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.232317 (E_RNA) where: Base-Base interactions energy: -420.162 where: short stacking energy: -163.242 Base-Backbone interact. energy: -0.002 local terms energy: -145.069128 where: bonds (distance) C4'-P energy: -22.789 bonds (distance) P-C4' energy: -29.095 flat angles C4'-P-C4' energy: -26.560 flat angles P-C4'-P energy: -18.246 tors. eta vs tors. theta energy: -48.379 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: 5, replica: 6 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -554.697534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.697534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.271045 (E_RNA) where: Base-Base interactions energy: -406.014 where: short stacking energy: -151.548 Base-Backbone interact. energy: -0.177 local terms energy: -149.080521 where: bonds (distance) C4'-P energy: -24.161 bonds (distance) P-C4' energy: -25.351 flat angles C4'-P-C4' energy: -30.661 flat angles P-C4'-P energy: -19.894 tors. eta vs tors. theta energy: -49.014 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -553.719124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.719124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.848793 (E_RNA) where: Base-Base interactions energy: -411.817 where: short stacking energy: -154.174 Base-Backbone interact. energy: -0.042 local terms energy: -141.989315 where: bonds (distance) C4'-P energy: -16.651 bonds (distance) P-C4' energy: -29.102 flat angles C4'-P-C4' energy: -26.724 flat angles P-C4'-P energy: -21.773 tors. eta vs tors. theta energy: -47.739 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -540.616523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.616523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.930532 (E_RNA) where: Base-Base interactions energy: -388.845 where: short stacking energy: -147.725 Base-Backbone interact. energy: -0.002 local terms energy: -152.083687 where: bonds (distance) C4'-P energy: -26.439 bonds (distance) P-C4' energy: -28.490 flat angles C4'-P-C4' energy: -31.964 flat angles P-C4'-P energy: -18.832 tors. eta vs tors. theta energy: -46.359 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: 3 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -557.866786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.866786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.318222 (E_RNA) where: Base-Base interactions energy: -403.477 where: short stacking energy: -155.259 Base-Backbone interact. energy: -0.003 local terms energy: -154.838498 where: bonds (distance) C4'-P energy: -20.757 bonds (distance) P-C4' energy: -29.382 flat angles C4'-P-C4' energy: -31.563 flat angles P-C4'-P energy: -23.797 tors. eta vs tors. theta energy: -49.340 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: 9, replica: 1 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -488.388533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.388533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.365642 (E_RNA) where: Base-Base interactions energy: -353.134 where: short stacking energy: -128.714 Base-Backbone interact. energy: 1.849 local terms energy: -139.439830 where: bonds (distance) C4'-P energy: -25.659 bonds (distance) P-C4' energy: -26.122 flat angles C4'-P-C4' energy: -27.591 flat angles P-C4'-P energy: -20.736 tors. eta vs tors. theta energy: -39.332 Dist. restrs. and SS energy: 1.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.360 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -452.385159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.385159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.396702 (E_RNA) where: Base-Base interactions energy: -343.398 where: short stacking energy: -123.034 Base-Backbone interact. energy: -0.833 local terms energy: -114.165089 where: bonds (distance) C4'-P energy: -12.634 bonds (distance) P-C4' energy: -16.102 flat angles C4'-P-C4' energy: -31.934 flat angles P-C4'-P energy: -19.025 tors. eta vs tors. theta energy: -34.470 Dist. restrs. and SS energy: 6.012 (S_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: 118 Temperature: 0.900000 Total energy: -594.464038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.464038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.664825 (E_RNA) where: Base-Base interactions energy: -424.073 where: short stacking energy: -162.108 Base-Backbone interact. energy: -0.001 local terms energy: -170.590486 where: bonds (distance) C4'-P energy: -30.497 bonds (distance) P-C4' energy: -33.891 flat angles C4'-P-C4' energy: -29.973 flat angles P-C4'-P energy: -24.657 tors. eta vs tors. theta energy: -51.572 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: 9 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -594.326603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.326603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.502330 (E_RNA) where: Base-Base interactions energy: -426.099 where: short stacking energy: -163.131 Base-Backbone interact. energy: -0.002 local terms energy: -168.401171 where: bonds (distance) C4'-P energy: -24.996 bonds (distance) P-C4' energy: -30.491 flat angles C4'-P-C4' energy: -33.615 flat angles P-C4'-P energy: -27.940 tors. eta vs tors. theta energy: -51.359 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: 118 Temperature: 1.000000 Total energy: -574.202725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.202725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.537257 (E_RNA) where: Base-Base interactions energy: -424.492 where: short stacking energy: -163.636 Base-Backbone interact. energy: -0.586 local terms energy: -149.459967 where: bonds (distance) C4'-P energy: -23.776 bonds (distance) P-C4' energy: -25.274 flat angles C4'-P-C4' energy: -28.751 flat angles P-C4'-P energy: -21.662 tors. eta vs tors. theta energy: -49.997 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: 7 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -578.286059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.286059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.734525 (E_RNA) where: Base-Base interactions energy: -409.541 where: short stacking energy: -160.566 Base-Backbone interact. energy: -0.001 local terms energy: -169.193248 where: bonds (distance) C4'-P energy: -31.137 bonds (distance) P-C4' energy: -27.875 flat angles C4'-P-C4' energy: -31.736 flat angles P-C4'-P energy: -27.857 tors. eta vs tors. theta energy: -50.588 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: 5, replica: 10 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -553.053680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.053680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.256609 (E_RNA) where: Base-Base interactions energy: -397.286 where: short stacking energy: -156.604 Base-Backbone interact. energy: -0.159 local terms energy: -155.811576 where: bonds (distance) C4'-P energy: -31.264 bonds (distance) P-C4' energy: -19.008 flat angles C4'-P-C4' energy: -30.012 flat angles P-C4'-P energy: -28.132 tors. eta vs tors. theta energy: -47.395 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: 6 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -552.860513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.860513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.211872 (E_RNA) where: Base-Base interactions energy: -402.904 where: short stacking energy: -151.925 Base-Backbone interact. energy: -0.001 local terms energy: -150.307199 where: bonds (distance) C4'-P energy: -20.440 bonds (distance) P-C4' energy: -28.609 flat angles C4'-P-C4' energy: -31.599 flat angles P-C4'-P energy: -19.565 tors. eta vs tors. theta energy: -50.093 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: 3 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -563.390430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.390430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.431774 (E_RNA) where: Base-Base interactions energy: -409.292 where: short stacking energy: -157.590 Base-Backbone interact. energy: -0.001 local terms energy: -154.138191 where: bonds (distance) C4'-P energy: -20.165 bonds (distance) P-C4' energy: -26.744 flat angles C4'-P-C4' energy: -33.620 flat angles P-C4'-P energy: -24.242 tors. eta vs tors. theta energy: -49.368 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: 8, replica: 2 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -527.884042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.884042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.428894 (E_RNA) where: Base-Base interactions energy: -394.133 where: short stacking energy: -149.464 Base-Backbone interact. energy: -0.243 local terms energy: -134.052514 where: bonds (distance) C4'-P energy: -22.078 bonds (distance) P-C4' energy: -24.760 flat angles C4'-P-C4' energy: -25.342 flat angles P-C4'-P energy: -16.057 tors. eta vs tors. theta energy: -45.816 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: 1 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -475.354701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.354701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.898845 (E_RNA) where: Base-Base interactions energy: -365.390 where: short stacking energy: -137.117 Base-Backbone interact. energy: -0.093 local terms energy: -113.415857 where: bonds (distance) C4'-P energy: -18.592 bonds (distance) P-C4' energy: -16.149 flat angles C4'-P-C4' energy: -25.331 flat angles P-C4'-P energy: -16.372 tors. eta vs tors. theta energy: -36.972 Dist. restrs. and SS energy: 3.544 (S_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: 118 Temperature: 1.350000 Total energy: -457.696122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.696122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.181376 (E_RNA) where: Base-Base interactions energy: -343.130 where: short stacking energy: -122.442 Base-Backbone interact. energy: 0.975 local terms energy: -117.025809 where: bonds (distance) C4'-P energy: -10.258 bonds (distance) P-C4' energy: -14.833 flat angles C4'-P-C4' energy: -31.643 flat angles P-C4'-P energy: -19.763 tors. eta vs tors. theta energy: -40.529 Dist. restrs. and SS energy: 1.485 (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: 8 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -589.507280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.507280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.694742 (E_RNA) where: Base-Base interactions energy: -426.024 where: short stacking energy: -163.636 Base-Backbone interact. energy: -0.010 local terms energy: -163.660386 where: bonds (distance) C4'-P energy: -26.623 bonds (distance) P-C4' energy: -27.872 flat angles C4'-P-C4' energy: -30.415 flat angles P-C4'-P energy: -27.415 tors. eta vs tors. theta energy: -51.334 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: 119 Temperature: 0.950000 Total energy: -592.917402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.917402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.113818 (E_RNA) where: Base-Base interactions energy: -421.893 where: short stacking energy: -160.208 Base-Backbone interact. energy: -0.002 local terms energy: -171.218796 where: bonds (distance) C4'-P energy: -33.741 bonds (distance) P-C4' energy: -28.999 flat angles C4'-P-C4' energy: -31.640 flat angles P-C4'-P energy: -24.077 tors. eta vs tors. theta energy: -52.762 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: 9 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -582.197448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.197448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.876193 (E_RNA) where: Base-Base interactions energy: -414.267 where: short stacking energy: -157.622 Base-Backbone interact. energy: -0.001 local terms energy: -168.608591 where: bonds (distance) C4'-P energy: -28.284 bonds (distance) P-C4' energy: -35.490 flat angles C4'-P-C4' energy: -31.864 flat angles P-C4'-P energy: -23.976 tors. eta vs tors. theta energy: -48.995 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -572.333664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.333664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.728800 (E_RNA) where: Base-Base interactions energy: -425.999 where: short stacking energy: -160.605 Base-Backbone interact. energy: -0.056 local terms energy: -147.949160 where: bonds (distance) C4'-P energy: -23.681 bonds (distance) P-C4' energy: -27.698 flat angles C4'-P-C4' energy: -28.379 flat angles P-C4'-P energy: -20.154 tors. eta vs tors. theta energy: -48.037 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.275 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -571.695502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.695502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.959529 (E_RNA) where: Base-Base interactions energy: -418.814 where: short stacking energy: -160.873 Base-Backbone interact. energy: -0.122 local terms energy: -153.022849 where: bonds (distance) C4'-P energy: -24.241 bonds (distance) P-C4' energy: -25.567 flat angles C4'-P-C4' energy: -29.633 flat angles P-C4'-P energy: -24.614 tors. eta vs tors. theta energy: -48.969 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -562.173564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.173564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.406843 (E_RNA) where: Base-Base interactions energy: -396.353 where: short stacking energy: -148.511 Base-Backbone interact. energy: -0.031 local terms energy: -166.022592 where: bonds (distance) C4'-P energy: -31.050 bonds (distance) P-C4' energy: -30.342 flat angles C4'-P-C4' energy: -34.393 flat angles P-C4'-P energy: -21.798 tors. eta vs tors. theta energy: -48.439 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: 3 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -547.568021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.568021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.999175 (E_RNA) where: Base-Base interactions energy: -401.515 where: short stacking energy: -151.511 Base-Backbone interact. energy: -0.001 local terms energy: -146.483382 where: bonds (distance) C4'-P energy: -26.405 bonds (distance) P-C4' energy: -24.894 flat angles C4'-P-C4' energy: -23.801 flat angles P-C4'-P energy: -22.467 tors. eta vs tors. theta energy: -48.916 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: 8, replica: 1 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -477.278707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.278707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.391617 (E_RNA) where: Base-Base interactions energy: -351.580 where: short stacking energy: -129.682 Base-Backbone interact. energy: 2.226 local terms energy: -130.962093 where: bonds (distance) C4'-P energy: -20.696 bonds (distance) P-C4' energy: -26.239 flat angles C4'-P-C4' energy: -25.487 flat angles P-C4'-P energy: -20.099 tors. eta vs tors. theta energy: -38.440 Dist. restrs. and SS energy: 2.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.924 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -520.556791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.556791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.176480 (E_RNA) where: Base-Base interactions energy: -377.475 where: short stacking energy: -134.802 Base-Backbone interact. energy: -0.007 local terms energy: -143.695156 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -24.130 flat angles C4'-P-C4' energy: -29.932 flat angles P-C4'-P energy: -21.842 tors. eta vs tors. theta energy: -44.000 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -460.847431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.847431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.569309 (E_RNA) where: Base-Base interactions energy: -350.404 where: short stacking energy: -126.200 Base-Backbone interact. energy: -0.385 local terms energy: -110.781099 where: bonds (distance) C4'-P energy: -13.144 bonds (distance) P-C4' energy: -26.250 flat angles C4'-P-C4' energy: -24.954 flat angles P-C4'-P energy: -11.153 tors. eta vs tors. theta energy: -35.280 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -581.548719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.548719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.764288 (E_RNA) where: Base-Base interactions energy: -421.655 where: short stacking energy: -158.518 Base-Backbone interact. energy: -0.041 local terms energy: -162.459772 where: bonds (distance) C4'-P energy: -28.152 bonds (distance) P-C4' energy: -27.052 flat angles C4'-P-C4' energy: -32.622 flat angles P-C4'-P energy: -24.126 tors. eta vs tors. theta energy: -50.509 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.392 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -586.368285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.368285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.640988 (E_RNA) where: Base-Base interactions energy: -424.066 where: short stacking energy: -163.097 Base-Backbone interact. energy: -0.164 local terms energy: -162.411371 where: bonds (distance) C4'-P energy: -26.709 bonds (distance) P-C4' energy: -26.000 flat angles C4'-P-C4' energy: -31.324 flat angles P-C4'-P energy: -26.035 tors. eta vs tors. theta energy: -52.344 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: 3, replica: 9 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -582.032757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.032757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.501103 (E_RNA) where: Base-Base interactions energy: -420.146 where: short stacking energy: -160.472 Base-Backbone interact. energy: -0.002 local terms energy: -162.353475 where: bonds (distance) C4'-P energy: -23.982 bonds (distance) P-C4' energy: -28.025 flat angles C4'-P-C4' energy: -34.050 flat angles P-C4'-P energy: -25.733 tors. eta vs tors. theta energy: -50.564 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: 7 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -581.801222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.801222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.002854 (E_RNA) where: Base-Base interactions energy: -419.383 where: short stacking energy: -164.151 Base-Backbone interact. energy: -0.010 local terms energy: -162.609614 where: bonds (distance) C4'-P energy: -33.645 bonds (distance) P-C4' energy: -27.261 flat angles C4'-P-C4' energy: -30.811 flat angles P-C4'-P energy: -23.637 tors. eta vs tors. theta energy: -47.256 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: 6 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -565.555844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.555844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.238152 (E_RNA) where: Base-Base interactions energy: -420.225 where: short stacking energy: -155.861 Base-Backbone interact. energy: -0.000 local terms energy: -146.012901 where: bonds (distance) C4'-P energy: -19.901 bonds (distance) P-C4' energy: -26.365 flat angles C4'-P-C4' energy: -30.158 flat angles P-C4'-P energy: -20.881 tors. eta vs tors. theta energy: -48.707 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -553.762163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.762163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.841677 (E_RNA) where: Base-Base interactions energy: -406.848 where: short stacking energy: -157.826 Base-Backbone interact. energy: -0.292 local terms energy: -146.701632 where: bonds (distance) C4'-P energy: -23.802 bonds (distance) P-C4' energy: -27.469 flat angles C4'-P-C4' energy: -27.926 flat angles P-C4'-P energy: -20.373 tors. eta vs tors. theta energy: -47.132 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: 7, replica: 3 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -549.625993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.625993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.939073 (E_RNA) where: Base-Base interactions energy: -413.357 where: short stacking energy: -157.356 Base-Backbone interact. energy: -0.183 local terms energy: -136.399852 where: bonds (distance) C4'-P energy: -14.094 bonds (distance) P-C4' energy: -21.592 flat angles C4'-P-C4' energy: -32.279 flat angles P-C4'-P energy: -20.494 tors. eta vs tors. theta energy: -47.941 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: 1 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -483.118649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.118649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.504458 (E_RNA) where: Base-Base interactions energy: -362.871 where: short stacking energy: -137.986 Base-Backbone interact. energy: -0.037 local terms energy: -121.596515 where: bonds (distance) C4'-P energy: -22.273 bonds (distance) P-C4' energy: -17.129 flat angles C4'-P-C4' energy: -31.627 flat angles P-C4'-P energy: -13.324 tors. eta vs tors. theta energy: -37.244 Dist. restrs. and SS energy: 1.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -487.847872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.847872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.726396 (E_RNA) where: Base-Base interactions energy: -359.908 where: short stacking energy: -131.574 Base-Backbone interact. energy: -0.055 local terms energy: -128.762701 where: bonds (distance) C4'-P energy: -17.520 bonds (distance) P-C4' energy: -21.910 flat angles C4'-P-C4' energy: -24.833 flat angles P-C4'-P energy: -22.702 tors. eta vs tors. theta energy: -41.797 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: 10, replica: 4 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -475.412593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.412593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.675772 (E_RNA) where: Base-Base interactions energy: -365.617 where: short stacking energy: -134.960 Base-Backbone interact. energy: 5.215 local terms energy: -115.274098 where: bonds (distance) C4'-P energy: -2.720 bonds (distance) P-C4' energy: -22.155 flat angles C4'-P-C4' energy: -27.548 flat angles P-C4'-P energy: -21.759 tors. eta vs tors. theta energy: -41.091 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: 1, replica: 5 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -595.563351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.563351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.727167 (E_RNA) where: Base-Base interactions energy: -425.818 where: short stacking energy: -160.800 Base-Backbone interact. energy: -0.005 local terms energy: -169.904124 where: bonds (distance) C4'-P energy: -30.865 bonds (distance) P-C4' energy: -30.127 flat angles C4'-P-C4' energy: -33.351 flat angles P-C4'-P energy: -25.120 tors. eta vs tors. theta energy: -50.442 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: 2, replica: 8 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -582.717372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.717372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.477587 (E_RNA) where: Base-Base interactions energy: -415.634 where: short stacking energy: -160.120 Base-Backbone interact. energy: -0.010 local terms energy: -167.833655 where: bonds (distance) C4'-P energy: -27.474 bonds (distance) P-C4' energy: -31.301 flat angles C4'-P-C4' energy: -29.169 flat angles P-C4'-P energy: -28.910 tors. eta vs tors. theta energy: -50.980 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -578.203961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.203961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.663672 (E_RNA) where: Base-Base interactions energy: -410.045 where: short stacking energy: -158.154 Base-Backbone interact. energy: -0.001 local terms energy: -168.617705 where: bonds (distance) C4'-P energy: -28.813 bonds (distance) P-C4' energy: -28.682 flat angles C4'-P-C4' energy: -32.685 flat angles P-C4'-P energy: -27.475 tors. eta vs tors. theta energy: -50.963 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: 4, replica: 6 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -575.869729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.869729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.025052 (E_RNA) where: Base-Base interactions energy: -410.839 where: short stacking energy: -158.236 Base-Backbone interact. energy: -0.001 local terms energy: -165.184903 where: bonds (distance) C4'-P energy: -25.309 bonds (distance) P-C4' energy: -27.453 flat angles C4'-P-C4' energy: -35.050 flat angles P-C4'-P energy: -26.642 tors. eta vs tors. theta energy: -50.731 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: 7 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -568.663139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.663139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.115259 (E_RNA) where: Base-Base interactions energy: -412.243 where: short stacking energy: -160.819 Base-Backbone interact. energy: 0.219 local terms energy: -157.091221 where: bonds (distance) C4'-P energy: -27.955 bonds (distance) P-C4' energy: -24.773 flat angles C4'-P-C4' energy: -31.030 flat angles P-C4'-P energy: -24.196 tors. eta vs tors. theta energy: -49.138 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -563.489315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.489315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.824608 (E_RNA) where: Base-Base interactions energy: -413.536 where: short stacking energy: -158.102 Base-Backbone interact. energy: -0.028 local terms energy: -150.260223 where: bonds (distance) C4'-P energy: -20.424 bonds (distance) P-C4' energy: -28.238 flat angles C4'-P-C4' energy: -28.385 flat angles P-C4'-P energy: -22.982 tors. eta vs tors. theta energy: -50.231 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -535.976288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.976288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.641491 (E_RNA) where: Base-Base interactions energy: -400.566 where: short stacking energy: -152.088 Base-Backbone interact. energy: -0.005 local terms energy: -136.070433 where: bonds (distance) C4'-P energy: -13.436 bonds (distance) P-C4' energy: -19.980 flat angles C4'-P-C4' energy: -28.754 flat angles P-C4'-P energy: -25.284 tors. eta vs tors. theta energy: -48.616 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -513.245408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.245408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.080987 (E_RNA) where: Base-Base interactions energy: -371.301 where: short stacking energy: -138.602 Base-Backbone interact. energy: -0.027 local terms energy: -142.752974 where: bonds (distance) C4'-P energy: -28.130 bonds (distance) P-C4' energy: -29.227 flat angles C4'-P-C4' energy: -21.639 flat angles P-C4'-P energy: -19.789 tors. eta vs tors. theta energy: -43.969 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: 1 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -479.440943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.440943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.424665 (E_RNA) where: Base-Base interactions energy: -364.252 where: short stacking energy: -132.760 Base-Backbone interact. energy: -0.115 local terms energy: -116.057558 where: bonds (distance) C4'-P energy: -22.276 bonds (distance) P-C4' energy: -17.958 flat angles C4'-P-C4' energy: -19.624 flat angles P-C4'-P energy: -17.303 tors. eta vs tors. theta energy: -38.896 Dist. restrs. and SS energy: 0.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -488.925711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.925711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.716435 (E_RNA) where: Base-Base interactions energy: -362.078 where: short stacking energy: -129.485 Base-Backbone interact. energy: 1.459 local terms energy: -129.097968 where: bonds (distance) C4'-P energy: -20.859 bonds (distance) P-C4' energy: -21.289 flat angles C4'-P-C4' energy: -28.082 flat angles P-C4'-P energy: -19.110 tors. eta vs tors. theta energy: -39.758 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -588.294157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.294157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.522711 (E_RNA) where: Base-Base interactions energy: -425.470 where: short stacking energy: -165.023 Base-Backbone interact. energy: -0.286 local terms energy: -162.765953 where: bonds (distance) C4'-P energy: -19.663 bonds (distance) P-C4' energy: -31.978 flat angles C4'-P-C4' energy: -34.546 flat angles P-C4'-P energy: -26.641 tors. eta vs tors. theta energy: -49.937 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: 2, replica: 8 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -591.341040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.341040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.506078 (E_RNA) where: Base-Base interactions energy: -425.280 where: short stacking energy: -159.719 Base-Backbone interact. energy: -0.002 local terms energy: -166.224006 where: bonds (distance) C4'-P energy: -25.937 bonds (distance) P-C4' energy: -33.437 flat angles C4'-P-C4' energy: -31.548 flat angles P-C4'-P energy: -26.185 tors. eta vs tors. theta energy: -49.117 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: 9 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -579.867763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.867763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.255847 (E_RNA) where: Base-Base interactions energy: -422.481 where: short stacking energy: -165.099 Base-Backbone interact. energy: -0.127 local terms energy: -157.648303 where: bonds (distance) C4'-P energy: -25.617 bonds (distance) P-C4' energy: -30.308 flat angles C4'-P-C4' energy: -29.400 flat angles P-C4'-P energy: -21.570 tors. eta vs tors. theta energy: -50.753 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: 4, replica: 6 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -579.071402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.071402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.148421 (E_RNA) where: Base-Base interactions energy: -423.829 where: short stacking energy: -161.915 Base-Backbone interact. energy: -0.003 local terms energy: -155.315817 where: bonds (distance) C4'-P energy: -26.473 bonds (distance) P-C4' energy: -22.665 flat angles C4'-P-C4' energy: -28.858 flat angles P-C4'-P energy: -27.107 tors. eta vs tors. theta energy: -50.214 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -572.834205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.834205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.294200 (E_RNA) where: Base-Base interactions energy: -418.489 where: short stacking energy: -162.843 Base-Backbone interact. energy: -0.007 local terms energy: -154.798197 where: bonds (distance) C4'-P energy: -28.317 bonds (distance) P-C4' energy: -27.370 flat angles C4'-P-C4' energy: -29.706 flat angles P-C4'-P energy: -19.665 tors. eta vs tors. theta energy: -49.741 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: 7 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -566.192269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.192269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.838710 (E_RNA) where: Base-Base interactions energy: -404.419 where: short stacking energy: -152.701 Base-Backbone interact. energy: -0.001 local terms energy: -162.419257 where: bonds (distance) C4'-P energy: -23.582 bonds (distance) P-C4' energy: -30.487 flat angles C4'-P-C4' energy: -34.659 flat angles P-C4'-P energy: -25.074 tors. eta vs tors. theta energy: -48.617 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -556.992379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.992379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.099531 (E_RNA) where: Base-Base interactions energy: -412.005 where: short stacking energy: -156.742 Base-Backbone interact. energy: -0.001 local terms energy: -145.272953 where: bonds (distance) C4'-P energy: -21.365 bonds (distance) P-C4' energy: -20.890 flat angles C4'-P-C4' energy: -29.362 flat angles P-C4'-P energy: -22.086 tors. eta vs tors. theta energy: -51.570 Dist. restrs. and SS energy: 0.107 (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: 122 Temperature: 1.250000 Total energy: -552.140132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.140132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.619757 (E_RNA) where: Base-Base interactions energy: -414.777 where: short stacking energy: -163.380 Base-Backbone interact. energy: -0.001 local terms energy: -137.842537 where: bonds (distance) C4'-P energy: -13.101 bonds (distance) P-C4' energy: -25.371 flat angles C4'-P-C4' energy: -31.496 flat angles P-C4'-P energy: -20.630 tors. eta vs tors. theta energy: -47.245 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: 9, replica: 4 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -471.142505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.142505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.908036 (E_RNA) where: Base-Base interactions energy: -339.677 where: short stacking energy: -127.858 Base-Backbone interact. energy: -0.827 local terms energy: -132.404869 where: bonds (distance) C4'-P energy: -22.307 bonds (distance) P-C4' energy: -17.653 flat angles C4'-P-C4' energy: -30.483 flat angles P-C4'-P energy: -22.011 tors. eta vs tors. theta energy: -39.952 Dist. restrs. and SS energy: 1.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -475.641944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.641944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.600523 (E_RNA) where: Base-Base interactions energy: -342.314 where: short stacking energy: -130.303 Base-Backbone interact. energy: 1.960 local terms energy: -138.247116 where: bonds (distance) C4'-P energy: -24.264 bonds (distance) P-C4' energy: -29.195 flat angles C4'-P-C4' energy: -24.552 flat angles P-C4'-P energy: -16.982 tors. eta vs tors. theta energy: -43.255 Dist. restrs. and SS energy: 2.959 (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: 5 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -589.459012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.459012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.695626 (E_RNA) where: Base-Base interactions energy: -427.608 where: short stacking energy: -162.859 Base-Backbone interact. energy: -0.009 local terms energy: -162.078392 where: bonds (distance) C4'-P energy: -26.695 bonds (distance) P-C4' energy: -31.787 flat angles C4'-P-C4' energy: -31.748 flat angles P-C4'-P energy: -23.837 tors. eta vs tors. theta energy: -48.012 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: 9 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -580.969916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.969916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.193401 (E_RNA) where: Base-Base interactions energy: -421.848 where: short stacking energy: -160.426 Base-Backbone interact. energy: -0.240 local terms energy: -159.105910 where: bonds (distance) C4'-P energy: -21.831 bonds (distance) P-C4' energy: -25.833 flat angles C4'-P-C4' energy: -34.825 flat angles P-C4'-P energy: -23.751 tors. eta vs tors. theta energy: -52.866 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: 3, replica: 8 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -580.543895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.543895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.647184 (E_RNA) where: Base-Base interactions energy: -422.664 where: short stacking energy: -160.523 Base-Backbone interact. energy: -0.002 local terms energy: -157.981660 where: bonds (distance) C4'-P energy: -23.757 bonds (distance) P-C4' energy: -28.650 flat angles C4'-P-C4' energy: -31.887 flat angles P-C4'-P energy: -22.411 tors. eta vs tors. theta energy: -51.277 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: 4, replica: 3 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -569.992697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.992697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.331416 (E_RNA) where: Base-Base interactions energy: -414.559 where: short stacking energy: -159.207 Base-Backbone interact. energy: -0.001 local terms energy: -155.771600 where: bonds (distance) C4'-P energy: -23.359 bonds (distance) P-C4' energy: -28.658 flat angles C4'-P-C4' energy: -32.007 flat angles P-C4'-P energy: -21.395 tors. eta vs tors. theta energy: -50.353 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: 5, replica: 6 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -560.766253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.766253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.118219 (E_RNA) where: Base-Base interactions energy: -409.464 where: short stacking energy: -152.175 Base-Backbone interact. energy: -0.019 local terms energy: -151.635166 where: bonds (distance) C4'-P energy: -25.992 bonds (distance) P-C4' energy: -24.449 flat angles C4'-P-C4' energy: -30.705 flat angles P-C4'-P energy: -20.807 tors. eta vs tors. theta energy: -49.682 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: 123 Temperature: 1.150000 Total energy: -556.672327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.672327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.871231 (E_RNA) where: Base-Base interactions energy: -409.868 where: short stacking energy: -160.437 Base-Backbone interact. energy: -0.265 local terms energy: -146.738206 where: bonds (distance) C4'-P energy: -17.770 bonds (distance) P-C4' energy: -27.134 flat angles C4'-P-C4' energy: -31.543 flat angles P-C4'-P energy: -22.465 tors. eta vs tors. theta energy: -47.826 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -548.219714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.219714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.597943 (E_RNA) where: Base-Base interactions energy: -392.355 where: short stacking energy: -147.592 Base-Backbone interact. energy: -0.022 local terms energy: -156.220606 where: bonds (distance) C4'-P energy: -25.734 bonds (distance) P-C4' energy: -30.864 flat angles C4'-P-C4' energy: -28.060 flat angles P-C4'-P energy: -20.954 tors. eta vs tors. theta energy: -50.608 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -552.609520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.609520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.835002 (E_RNA) where: Base-Base interactions energy: -404.764 where: short stacking energy: -152.220 Base-Backbone interact. energy: -0.004 local terms energy: -148.067044 where: bonds (distance) C4'-P energy: -22.092 bonds (distance) P-C4' energy: -24.353 flat angles C4'-P-C4' energy: -31.004 flat angles P-C4'-P energy: -20.250 tors. eta vs tors. theta energy: -50.369 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -464.418827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.418827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.311542 (E_RNA) where: Base-Base interactions energy: -360.472 where: short stacking energy: -137.749 Base-Backbone interact. energy: 6.718 local terms energy: -115.557933 where: bonds (distance) C4'-P energy: -18.612 bonds (distance) P-C4' energy: -19.901 flat angles C4'-P-C4' energy: -23.992 flat angles P-C4'-P energy: -18.632 tors. eta vs tors. theta energy: -34.421 Dist. restrs. and SS energy: 4.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -461.913787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.913787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.170372 (E_RNA) where: Base-Base interactions energy: -341.074 where: short stacking energy: -128.980 Base-Backbone interact. energy: 4.694 local terms energy: -129.829313 where: bonds (distance) C4'-P energy: -19.844 bonds (distance) P-C4' energy: -27.665 flat angles C4'-P-C4' energy: -21.849 flat angles P-C4'-P energy: -20.816 tors. eta vs tors. theta energy: -39.656 Dist. restrs. and SS energy: 3.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.039 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -588.589058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.589058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.828857 (E_RNA) where: Base-Base interactions energy: -417.917 where: short stacking energy: -161.186 Base-Backbone interact. energy: -0.001 local terms energy: -170.910334 where: bonds (distance) C4'-P energy: -34.073 bonds (distance) P-C4' energy: -31.664 flat angles C4'-P-C4' energy: -32.066 flat angles P-C4'-P energy: -25.264 tors. eta vs tors. theta energy: -47.843 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -588.806629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.806629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.879873 (E_RNA) where: Base-Base interactions energy: -430.057 where: short stacking energy: -165.681 Base-Backbone interact. energy: -0.005 local terms energy: -158.817013 where: bonds (distance) C4'-P energy: -28.293 bonds (distance) P-C4' energy: -27.170 flat angles C4'-P-C4' energy: -29.920 flat angles P-C4'-P energy: -22.435 tors. eta vs tors. theta energy: -50.999 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: 3 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -581.156251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.156251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.410658 (E_RNA) where: Base-Base interactions energy: -418.702 where: short stacking energy: -163.952 Base-Backbone interact. energy: -0.001 local terms energy: -162.707584 where: bonds (distance) C4'-P energy: -28.946 bonds (distance) P-C4' energy: -25.350 flat angles C4'-P-C4' energy: -33.899 flat angles P-C4'-P energy: -24.017 tors. eta vs tors. theta energy: -50.495 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: 8 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -575.129177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.129177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.578498 (E_RNA) where: Base-Base interactions energy: -410.569 where: short stacking energy: -161.114 Base-Backbone interact. energy: -0.017 local terms energy: -165.130057 where: bonds (distance) C4'-P energy: -29.596 bonds (distance) P-C4' energy: -28.017 flat angles C4'-P-C4' energy: -30.190 flat angles P-C4'-P energy: -25.424 tors. eta vs tors. theta energy: -51.903 Dist. restrs. and SS energy: 0.449 (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: 7 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -574.333565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.333565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.649358 (E_RNA) where: Base-Base interactions energy: -421.050 where: short stacking energy: -161.400 Base-Backbone interact. energy: -0.002 local terms energy: -153.597339 where: bonds (distance) C4'-P energy: -28.348 bonds (distance) P-C4' energy: -27.810 flat angles C4'-P-C4' energy: -27.928 flat angles P-C4'-P energy: -17.239 tors. eta vs tors. theta energy: -52.273 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: 6 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -548.252347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.252347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.123670 (E_RNA) where: Base-Base interactions energy: -410.532 where: short stacking energy: -156.309 Base-Backbone interact. energy: 0.082 local terms energy: -138.673353 where: bonds (distance) C4'-P energy: -21.939 bonds (distance) P-C4' energy: -29.663 flat angles C4'-P-C4' energy: -28.334 flat angles P-C4'-P energy: -9.958 tors. eta vs tors. theta energy: -48.779 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: 7, replica: 10 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -566.373073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.373073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.741963 (E_RNA) where: Base-Base interactions energy: -412.298 where: short stacking energy: -158.577 Base-Backbone interact. energy: -0.003 local terms energy: -154.441680 where: bonds (distance) C4'-P energy: -23.223 bonds (distance) P-C4' energy: -30.868 flat angles C4'-P-C4' energy: -27.517 flat angles P-C4'-P energy: -21.985 tors. eta vs tors. theta energy: -50.849 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -560.863993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.863993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.406343 (E_RNA) where: Base-Base interactions energy: -405.623 where: short stacking energy: -160.573 Base-Backbone interact. energy: -0.000 local terms energy: -155.782660 where: bonds (distance) C4'-P energy: -26.835 bonds (distance) P-C4' energy: -25.626 flat angles C4'-P-C4' energy: -31.105 flat angles P-C4'-P energy: -21.952 tors. eta vs tors. theta energy: -50.264 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: 1 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -478.244452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.244452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.430805 (E_RNA) where: Base-Base interactions energy: -362.030 where: short stacking energy: -136.493 Base-Backbone interact. energy: 2.792 local terms energy: -120.192523 where: bonds (distance) C4'-P energy: -14.565 bonds (distance) P-C4' energy: -27.321 flat angles C4'-P-C4' energy: -30.470 flat angles P-C4'-P energy: -9.350 tors. eta vs tors. theta energy: -38.486 Dist. restrs. and SS energy: 1.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -459.547805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.547805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.552922 (E_RNA) where: Base-Base interactions energy: -335.150 where: short stacking energy: -122.833 Base-Backbone interact. energy: 0.867 local terms energy: -126.269581 where: bonds (distance) C4'-P energy: -19.805 bonds (distance) P-C4' energy: -20.189 flat angles C4'-P-C4' energy: -31.245 flat angles P-C4'-P energy: -20.201 tors. eta vs tors. theta energy: -34.829 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -600.803789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.803789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.968659 (E_RNA) where: Base-Base interactions energy: -437.828 where: short stacking energy: -167.749 Base-Backbone interact. energy: -0.002 local terms energy: -163.139197 where: bonds (distance) C4'-P energy: -23.487 bonds (distance) P-C4' energy: -28.073 flat angles C4'-P-C4' energy: -35.120 flat angles P-C4'-P energy: -25.355 tors. eta vs tors. theta energy: -51.104 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: 125 Temperature: 0.950000 Total energy: -586.349196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.349196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.537274 (E_RNA) where: Base-Base interactions energy: -431.314 where: short stacking energy: -164.538 Base-Backbone interact. energy: -0.003 local terms energy: -155.219777 where: bonds (distance) C4'-P energy: -24.053 bonds (distance) P-C4' energy: -22.549 flat angles C4'-P-C4' energy: -31.304 flat angles P-C4'-P energy: -27.240 tors. eta vs tors. theta energy: -50.075 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: 3, replica: 3 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -587.282071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.282071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.505847 (E_RNA) where: Base-Base interactions energy: -424.428 where: short stacking energy: -166.165 Base-Backbone interact. energy: 0.583 local terms energy: -163.661439 where: bonds (distance) C4'-P energy: -25.283 bonds (distance) P-C4' energy: -33.772 flat angles C4'-P-C4' energy: -33.684 flat angles P-C4'-P energy: -20.344 tors. eta vs tors. theta energy: -50.579 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: 7 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -573.984327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.984327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.140918 (E_RNA) where: Base-Base interactions energy: -420.356 where: short stacking energy: -159.121 Base-Backbone interact. energy: -0.001 local terms energy: -153.784447 where: bonds (distance) C4'-P energy: -26.379 bonds (distance) P-C4' energy: -22.652 flat angles C4'-P-C4' energy: -29.935 flat angles P-C4'-P energy: -26.835 tors. eta vs tors. theta energy: -47.983 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: 5, replica: 8 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -569.855870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.855870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.343525 (E_RNA) where: Base-Base interactions energy: -408.357 where: short stacking energy: -156.491 Base-Backbone interact. energy: -0.001 local terms energy: -162.134879 where: bonds (distance) C4'-P energy: -26.832 bonds (distance) P-C4' energy: -29.819 flat angles C4'-P-C4' energy: -29.072 flat angles P-C4'-P energy: -23.611 tors. eta vs tors. theta energy: -52.802 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -565.964481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.964481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.101043 (E_RNA) where: Base-Base interactions energy: -410.794 where: short stacking energy: -158.998 Base-Backbone interact. energy: -0.006 local terms energy: -155.300267 where: bonds (distance) C4'-P energy: -24.844 bonds (distance) P-C4' energy: -22.588 flat angles C4'-P-C4' energy: -34.547 flat angles P-C4'-P energy: -24.313 tors. eta vs tors. theta energy: -49.008 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: 7, replica: 6 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -542.003191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.003191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.504371 (E_RNA) where: Base-Base interactions energy: -392.493 where: short stacking energy: -155.718 Base-Backbone interact. energy: -0.001 local terms energy: -150.009489 where: bonds (distance) C4'-P energy: -27.990 bonds (distance) P-C4' energy: -22.850 flat angles C4'-P-C4' energy: -31.303 flat angles P-C4'-P energy: -18.824 tors. eta vs tors. theta energy: -49.043 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -545.373566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.373566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.874866 (E_RNA) where: Base-Base interactions energy: -389.634 where: short stacking energy: -147.001 Base-Backbone interact. energy: -0.003 local terms energy: -156.823739 where: bonds (distance) C4'-P energy: -27.596 bonds (distance) P-C4' energy: -28.643 flat angles C4'-P-C4' energy: -27.203 flat angles P-C4'-P energy: -23.562 tors. eta vs tors. theta energy: -49.819 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.586 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -461.841019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.841019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.954006 (E_RNA) where: Base-Base interactions energy: -338.561 where: short stacking energy: -117.578 Base-Backbone interact. energy: 0.756 local terms energy: -126.149499 where: bonds (distance) C4'-P energy: -21.450 bonds (distance) P-C4' energy: -22.059 flat angles C4'-P-C4' energy: -28.514 flat angles P-C4'-P energy: -13.448 tors. eta vs tors. theta energy: -40.679 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: 10, replica: 4 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -462.593039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.593039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.321934 (E_RNA) where: Base-Base interactions energy: -336.239 where: short stacking energy: -121.985 Base-Backbone interact. energy: 0.853 local terms energy: -129.935531 where: bonds (distance) C4'-P energy: -25.589 bonds (distance) P-C4' energy: -21.592 flat angles C4'-P-C4' energy: -28.947 flat angles P-C4'-P energy: -16.436 tors. eta vs tors. theta energy: -37.371 Dist. restrs. and SS energy: 2.729 (S_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: 126 Temperature: 0.900000 Total energy: -588.995433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.995433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.564172 (E_RNA) where: Base-Base interactions energy: -426.076 where: short stacking energy: -165.546 Base-Backbone interact. energy: -0.001 local terms energy: -163.505398 where: bonds (distance) C4'-P energy: -26.389 bonds (distance) P-C4' energy: -28.759 flat angles C4'-P-C4' energy: -31.914 flat angles P-C4'-P energy: -25.053 tors. eta vs tors. theta energy: -51.390 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -583.524516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.524516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.797849 (E_RNA) where: Base-Base interactions energy: -419.956 where: short stacking energy: -159.000 Base-Backbone interact. energy: -0.344 local terms energy: -163.498476 where: bonds (distance) C4'-P energy: -27.253 bonds (distance) P-C4' energy: -30.786 flat angles C4'-P-C4' energy: -34.131 flat angles P-C4'-P energy: -22.665 tors. eta vs tors. theta energy: -48.664 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: 3, replica: 7 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -581.802147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.802147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.910093 (E_RNA) where: Base-Base interactions energy: -421.086 where: short stacking energy: -158.589 Base-Backbone interact. energy: -0.004 local terms energy: -160.820018 where: bonds (distance) C4'-P energy: -28.064 bonds (distance) P-C4' energy: -26.503 flat angles C4'-P-C4' energy: -30.141 flat angles P-C4'-P energy: -27.242 tors. eta vs tors. theta energy: -48.870 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: 126 Temperature: 1.050000 Total energy: -560.299249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.299249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.657078 (E_RNA) where: Base-Base interactions energy: -398.964 where: short stacking energy: -154.707 Base-Backbone interact. energy: -0.022 local terms energy: -161.671361 where: bonds (distance) C4'-P energy: -32.243 bonds (distance) P-C4' energy: -27.643 flat angles C4'-P-C4' energy: -28.604 flat angles P-C4'-P energy: -21.801 tors. eta vs tors. theta energy: -51.381 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: 10 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -570.833723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.833723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.251928 (E_RNA) where: Base-Base interactions energy: -418.718 where: short stacking energy: -159.059 Base-Backbone interact. energy: -0.001 local terms energy: -152.533195 where: bonds (distance) C4'-P energy: -26.826 bonds (distance) P-C4' energy: -25.204 flat angles C4'-P-C4' energy: -28.785 flat angles P-C4'-P energy: -23.592 tors. eta vs tors. theta energy: -48.127 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: 8 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -564.771405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.771405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.072246 (E_RNA) where: Base-Base interactions energy: -416.011 where: short stacking energy: -156.540 Base-Backbone interact. energy: -0.026 local terms energy: -149.034652 where: bonds (distance) C4'-P energy: -25.418 bonds (distance) P-C4' energy: -25.601 flat angles C4'-P-C4' energy: -24.626 flat angles P-C4'-P energy: -22.739 tors. eta vs tors. theta energy: -50.651 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -551.644762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.644762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.902105 (E_RNA) where: Base-Base interactions energy: -406.399 where: short stacking energy: -157.423 Base-Backbone interact. energy: -0.006 local terms energy: -148.116964 where: bonds (distance) C4'-P energy: -27.245 bonds (distance) P-C4' energy: -25.494 flat angles C4'-P-C4' energy: -24.986 flat angles P-C4'-P energy: -22.738 tors. eta vs tors. theta energy: -47.653 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.620 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -539.095030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.095030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.465578 (E_RNA) where: Base-Base interactions energy: -394.912 where: short stacking energy: -152.355 Base-Backbone interact. energy: -0.003 local terms energy: -144.550808 where: bonds (distance) C4'-P energy: -21.036 bonds (distance) P-C4' energy: -22.074 flat angles C4'-P-C4' energy: -30.211 flat angles P-C4'-P energy: -21.701 tors. eta vs tors. theta energy: -49.529 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -453.221941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.221941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.066023 (E_RNA) where: Base-Base interactions energy: -338.990 where: short stacking energy: -115.486 Base-Backbone interact. energy: -0.513 local terms energy: -116.562662 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -14.588 flat angles C4'-P-C4' energy: -25.147 flat angles P-C4'-P energy: -20.062 tors. eta vs tors. theta energy: -31.434 Dist. restrs. and SS energy: 2.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -472.356198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.356198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.127268 (E_RNA) where: Base-Base interactions energy: -341.166 where: short stacking energy: -128.434 Base-Backbone interact. energy: -0.474 local terms energy: -136.974087 where: bonds (distance) C4'-P energy: -29.575 bonds (distance) P-C4' energy: -29.465 flat angles C4'-P-C4' energy: -25.672 flat angles P-C4'-P energy: -14.740 tors. eta vs tors. theta energy: -37.522 Dist. restrs. and SS energy: 3.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.487 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -601.281852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.281852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.358190 (E_RNA) where: Base-Base interactions energy: -429.190 where: short stacking energy: -163.318 Base-Backbone interact. energy: -0.000 local terms energy: -172.388511 where: bonds (distance) C4'-P energy: -30.358 bonds (distance) P-C4' energy: -30.043 flat angles C4'-P-C4' energy: -33.495 flat angles P-C4'-P energy: -24.926 tors. eta vs tors. theta energy: -53.567 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -585.072995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.072995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.097284 (E_RNA) where: Base-Base interactions energy: -417.761 where: short stacking energy: -154.359 Base-Backbone interact. energy: -0.011 local terms energy: -167.325562 where: bonds (distance) C4'-P energy: -29.415 bonds (distance) P-C4' energy: -28.202 flat angles C4'-P-C4' energy: -31.666 flat angles P-C4'-P energy: -27.128 tors. eta vs tors. theta energy: -50.915 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -578.862152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.862152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.933618 (E_RNA) where: Base-Base interactions energy: -425.031 where: short stacking energy: -160.503 Base-Backbone interact. energy: -0.001 local terms energy: -153.901451 where: bonds (distance) C4'-P energy: -21.745 bonds (distance) P-C4' energy: -25.590 flat angles C4'-P-C4' energy: -34.048 flat angles P-C4'-P energy: -24.373 tors. eta vs tors. theta energy: -48.146 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: 4, replica: 3 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -568.837281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.837281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.077983 (E_RNA) where: Base-Base interactions energy: -415.778 where: short stacking energy: -155.210 Base-Backbone interact. energy: 0.208 local terms energy: -153.508061 where: bonds (distance) C4'-P energy: -25.171 bonds (distance) P-C4' energy: -29.726 flat angles C4'-P-C4' energy: -31.424 flat angles P-C4'-P energy: -19.087 tors. eta vs tors. theta energy: -48.100 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: 10 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -566.631925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.631925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.766793 (E_RNA) where: Base-Base interactions energy: -413.734 where: short stacking energy: -153.927 Base-Backbone interact. energy: -0.003 local terms energy: -153.030742 where: bonds (distance) C4'-P energy: -31.025 bonds (distance) P-C4' energy: -21.011 flat angles C4'-P-C4' energy: -27.584 flat angles P-C4'-P energy: -22.586 tors. eta vs tors. theta energy: -50.826 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -546.812996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.812996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.348485 (E_RNA) where: Base-Base interactions energy: -411.022 where: short stacking energy: -158.766 Base-Backbone interact. energy: -0.280 local terms energy: -136.046705 where: bonds (distance) C4'-P energy: -16.519 bonds (distance) P-C4' energy: -25.440 flat angles C4'-P-C4' energy: -23.993 flat angles P-C4'-P energy: -22.634 tors. eta vs tors. theta energy: -47.461 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: 7, replica: 8 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -557.162820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.162820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.381476 (E_RNA) where: Base-Base interactions energy: -404.317 where: short stacking energy: -152.588 Base-Backbone interact. energy: -0.001 local terms energy: -153.063813 where: bonds (distance) C4'-P energy: -22.037 bonds (distance) P-C4' energy: -28.097 flat angles C4'-P-C4' energy: -30.405 flat angles P-C4'-P energy: -24.692 tors. eta vs tors. theta energy: -47.834 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -556.699520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.699520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.860657 (E_RNA) where: Base-Base interactions energy: -397.223 where: short stacking energy: -154.136 Base-Backbone interact. energy: -0.009 local terms energy: -159.628820 where: bonds (distance) C4'-P energy: -31.865 bonds (distance) P-C4' energy: -26.700 flat angles C4'-P-C4' energy: -27.431 flat angles P-C4'-P energy: -24.021 tors. eta vs tors. theta energy: -49.612 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -427.479332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.479332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.154317 (E_RNA) where: Base-Base interactions energy: -312.502 where: short stacking energy: -111.543 Base-Backbone interact. energy: -0.203 local terms energy: -116.448659 where: bonds (distance) C4'-P energy: -19.697 bonds (distance) P-C4' energy: -19.829 flat angles C4'-P-C4' energy: -30.241 flat angles P-C4'-P energy: -15.520 tors. eta vs tors. theta energy: -31.163 Dist. restrs. and SS energy: 1.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -459.383354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.383354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.688769 (E_RNA) where: Base-Base interactions energy: -333.306 where: short stacking energy: -112.750 Base-Backbone interact. energy: -0.751 local terms energy: -130.018905 where: bonds (distance) C4'-P energy: -26.124 bonds (distance) P-C4' energy: -26.860 flat angles C4'-P-C4' energy: -25.056 flat angles P-C4'-P energy: -17.345 tors. eta vs tors. theta energy: -34.634 Dist. restrs. and SS energy: 4.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.387 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -587.032053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.032053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.234143 (E_RNA) where: Base-Base interactions energy: -428.540 where: short stacking energy: -158.455 Base-Backbone interact. energy: -0.593 local terms energy: -158.101215 where: bonds (distance) C4'-P energy: -28.408 bonds (distance) P-C4' energy: -27.097 flat angles C4'-P-C4' energy: -30.811 flat angles P-C4'-P energy: -21.791 tors. eta vs tors. theta energy: -49.994 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: 9 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -580.626527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.626527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.777392 (E_RNA) where: Base-Base interactions energy: -415.691 where: short stacking energy: -159.236 Base-Backbone interact. energy: -0.002 local terms energy: -165.084736 where: bonds (distance) C4'-P energy: -23.598 bonds (distance) P-C4' energy: -31.419 flat angles C4'-P-C4' energy: -36.087 flat angles P-C4'-P energy: -25.252 tors. eta vs tors. theta energy: -48.729 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: 3 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -576.153038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.153038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.224085 (E_RNA) where: Base-Base interactions energy: -421.626 where: short stacking energy: -159.887 Base-Backbone interact. energy: -0.010 local terms energy: -154.588605 where: bonds (distance) C4'-P energy: -24.007 bonds (distance) P-C4' energy: -23.666 flat angles C4'-P-C4' energy: -30.969 flat angles P-C4'-P energy: -24.819 tors. eta vs tors. theta energy: -51.127 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: 4, replica: 7 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -570.030866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.030866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.346774 (E_RNA) where: Base-Base interactions energy: -426.213 where: short stacking energy: -162.712 Base-Backbone interact. energy: -0.003 local terms energy: -145.410217 where: bonds (distance) C4'-P energy: -21.556 bonds (distance) P-C4' energy: -19.265 flat angles C4'-P-C4' energy: -34.864 flat angles P-C4'-P energy: -19.457 tors. eta vs tors. theta energy: -50.268 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.279 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -561.683339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.683339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.944692 (E_RNA) where: Base-Base interactions energy: -398.084 where: short stacking energy: -151.266 Base-Backbone interact. energy: -0.007 local terms energy: -163.924170 where: bonds (distance) C4'-P energy: -30.825 bonds (distance) P-C4' energy: -30.693 flat angles C4'-P-C4' energy: -30.871 flat angles P-C4'-P energy: -21.445 tors. eta vs tors. theta energy: -50.090 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -555.035713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.035713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.617316 (E_RNA) where: Base-Base interactions energy: -410.935 where: short stacking energy: -157.279 Base-Backbone interact. energy: 0.752 local terms energy: -145.434380 where: bonds (distance) C4'-P energy: -23.336 bonds (distance) P-C4' energy: -23.440 flat angles C4'-P-C4' energy: -28.440 flat angles P-C4'-P energy: -20.774 tors. eta vs tors. theta energy: -49.444 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: 8 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -546.226257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.226257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.455001 (E_RNA) where: Base-Base interactions energy: -399.562 where: short stacking energy: -156.005 Base-Backbone interact. energy: -0.002 local terms energy: -149.322179 where: bonds (distance) C4'-P energy: -15.613 bonds (distance) P-C4' energy: -27.620 flat angles C4'-P-C4' energy: -34.037 flat angles P-C4'-P energy: -21.805 tors. eta vs tors. theta energy: -50.247 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.431 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -550.045360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.045360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.633904 (E_RNA) where: Base-Base interactions energy: -403.808 where: short stacking energy: -149.242 Base-Backbone interact. energy: -0.239 local terms energy: -146.586601 where: bonds (distance) C4'-P energy: -25.925 bonds (distance) P-C4' energy: -25.796 flat angles C4'-P-C4' energy: -25.782 flat angles P-C4'-P energy: -20.301 tors. eta vs tors. theta energy: -48.782 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: 9, replica: 1 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -442.297725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.297725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.113552 (E_RNA) where: Base-Base interactions energy: -331.343 where: short stacking energy: -123.142 Base-Backbone interact. energy: -0.296 local terms energy: -119.488580 where: bonds (distance) C4'-P energy: -19.519 bonds (distance) P-C4' energy: -24.526 flat angles C4'-P-C4' energy: -25.956 flat angles P-C4'-P energy: -14.458 tors. eta vs tors. theta energy: -35.030 Dist. restrs. and SS energy: 5.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.014 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -435.421950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.421950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.735162 (E_RNA) where: Base-Base interactions energy: -327.977 where: short stacking energy: -114.148 Base-Backbone interact. energy: 2.314 local terms energy: -113.072322 where: bonds (distance) C4'-P energy: -15.893 bonds (distance) P-C4' energy: -19.950 flat angles C4'-P-C4' energy: -27.303 flat angles P-C4'-P energy: -17.075 tors. eta vs tors. theta energy: -32.851 Dist. restrs. and SS energy: 3.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -595.115489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.115489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.365885 (E_RNA) where: Base-Base interactions energy: -429.890 where: short stacking energy: -167.592 Base-Backbone interact. energy: -0.212 local terms energy: -165.263972 where: bonds (distance) C4'-P energy: -30.250 bonds (distance) P-C4' energy: -29.392 flat angles C4'-P-C4' energy: -31.422 flat angles P-C4'-P energy: -22.919 tors. eta vs tors. theta energy: -51.281 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: 3 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -582.396485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.396485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.585284 (E_RNA) where: Base-Base interactions energy: -421.774 where: short stacking energy: -159.855 Base-Backbone interact. energy: -0.000 local terms energy: -160.810590 where: bonds (distance) C4'-P energy: -21.679 bonds (distance) P-C4' energy: -28.198 flat angles C4'-P-C4' energy: -37.756 flat angles P-C4'-P energy: -22.810 tors. eta vs tors. theta energy: -50.367 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -583.036144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.036144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.095610 (E_RNA) where: Base-Base interactions energy: -425.552 where: short stacking energy: -162.380 Base-Backbone interact. energy: -0.004 local terms energy: -157.540213 where: bonds (distance) C4'-P energy: -25.351 bonds (distance) P-C4' energy: -24.786 flat angles C4'-P-C4' energy: -32.228 flat angles P-C4'-P energy: -22.580 tors. eta vs tors. theta energy: -52.595 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: 4, replica: 7 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -573.055114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.055114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.233526 (E_RNA) where: Base-Base interactions energy: -422.789 where: short stacking energy: -157.545 Base-Backbone interact. energy: -0.004 local terms energy: -150.441374 where: bonds (distance) C4'-P energy: -25.179 bonds (distance) P-C4' energy: -24.715 flat angles C4'-P-C4' energy: -28.084 flat angles P-C4'-P energy: -22.109 tors. eta vs tors. theta energy: -50.353 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: 129 Temperature: 1.100000 Total energy: -562.717926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.717926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.861906 (E_RNA) where: Base-Base interactions energy: -409.683 where: short stacking energy: -157.693 Base-Backbone interact. energy: -0.002 local terms energy: -158.334338 where: bonds (distance) C4'-P energy: -23.230 bonds (distance) P-C4' energy: -30.414 flat angles C4'-P-C4' energy: -30.801 flat angles P-C4'-P energy: -24.562 tors. eta vs tors. theta energy: -49.327 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.157 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -564.386153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.386153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.560737 (E_RNA) where: Base-Base interactions energy: -404.672 where: short stacking energy: -153.948 Base-Backbone interact. energy: -0.001 local terms energy: -159.887615 where: bonds (distance) C4'-P energy: -28.753 bonds (distance) P-C4' energy: -22.088 flat angles C4'-P-C4' energy: -34.608 flat angles P-C4'-P energy: -27.445 tors. eta vs tors. theta energy: -46.994 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -552.673885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.673885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.818643 (E_RNA) where: Base-Base interactions energy: -392.098 where: short stacking energy: -145.198 Base-Backbone interact. energy: -0.001 local terms energy: -160.720494 where: bonds (distance) C4'-P energy: -33.136 bonds (distance) P-C4' energy: -28.731 flat angles C4'-P-C4' energy: -31.030 flat angles P-C4'-P energy: -21.618 tors. eta vs tors. theta energy: -46.206 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: 8, replica: 6 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -549.326646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.326646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.749036 (E_RNA) where: Base-Base interactions energy: -400.590 where: short stacking energy: -150.468 Base-Backbone interact. energy: -0.003 local terms energy: -149.156000 where: bonds (distance) C4'-P energy: -18.769 bonds (distance) P-C4' energy: -31.985 flat angles C4'-P-C4' energy: -29.615 flat angles P-C4'-P energy: -20.678 tors. eta vs tors. theta energy: -48.109 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: 9, replica: 1 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -466.422421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.422421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.802393 (E_RNA) where: Base-Base interactions energy: -353.108 where: short stacking energy: -125.508 Base-Backbone interact. energy: -0.057 local terms energy: -116.355362 where: bonds (distance) C4'-P energy: -19.789 bonds (distance) P-C4' energy: -20.133 flat angles C4'-P-C4' energy: -27.543 flat angles P-C4'-P energy: -16.344 tors. eta vs tors. theta energy: -32.546 Dist. restrs. and SS energy: 2.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.718 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -468.942355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.942355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.200738 (E_RNA) where: Base-Base interactions energy: -335.722 where: short stacking energy: -123.129 Base-Backbone interact. energy: 0.495 local terms energy: -136.974236 where: bonds (distance) C4'-P energy: -20.555 bonds (distance) P-C4' energy: -30.983 flat angles C4'-P-C4' energy: -29.980 flat angles P-C4'-P energy: -19.403 tors. eta vs tors. theta energy: -36.053 Dist. restrs. and SS energy: 3.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -589.222592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.222592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.353848 (E_RNA) where: Base-Base interactions energy: -428.015 where: short stacking energy: -160.081 Base-Backbone interact. energy: -0.007 local terms energy: -161.332639 where: bonds (distance) C4'-P energy: -29.968 bonds (distance) P-C4' energy: -25.879 flat angles C4'-P-C4' energy: -27.488 flat angles P-C4'-P energy: -28.634 tors. eta vs tors. theta energy: -49.364 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: 5 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -583.678591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.678591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.104259 (E_RNA) where: Base-Base interactions energy: -416.616 where: short stacking energy: -159.883 Base-Backbone interact. energy: -0.001 local terms energy: -167.487602 where: bonds (distance) C4'-P energy: -29.853 bonds (distance) P-C4' energy: -29.892 flat angles C4'-P-C4' energy: -32.250 flat angles P-C4'-P energy: -24.615 tors. eta vs tors. theta energy: -50.878 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -582.900167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.900167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.155661 (E_RNA) where: Base-Base interactions energy: -419.321 where: short stacking energy: -163.638 Base-Backbone interact. energy: -0.002 local terms energy: -163.832082 where: bonds (distance) C4'-P energy: -29.954 bonds (distance) P-C4' energy: -30.277 flat angles C4'-P-C4' energy: -31.530 flat angles P-C4'-P energy: -20.613 tors. eta vs tors. theta energy: -51.460 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: 9 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -574.946596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.946596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.460570 (E_RNA) where: Base-Base interactions energy: -413.809 where: short stacking energy: -158.764 Base-Backbone interact. energy: -0.004 local terms energy: -161.647330 where: bonds (distance) C4'-P energy: -24.160 bonds (distance) P-C4' energy: -32.143 flat angles C4'-P-C4' energy: -31.255 flat angles P-C4'-P energy: -23.612 tors. eta vs tors. theta energy: -50.478 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -557.825024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.825024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.079037 (E_RNA) where: Base-Base interactions energy: -414.640 where: short stacking energy: -160.259 Base-Backbone interact. energy: -0.016 local terms energy: -144.515979 where: bonds (distance) C4'-P energy: -23.929 bonds (distance) P-C4' energy: -18.374 flat angles C4'-P-C4' energy: -30.908 flat angles P-C4'-P energy: -23.402 tors. eta vs tors. theta energy: -47.902 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.093 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -565.177009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.177009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.470156 (E_RNA) where: Base-Base interactions energy: -412.317 where: short stacking energy: -156.533 Base-Backbone interact. energy: -0.006 local terms energy: -153.147255 where: bonds (distance) C4'-P energy: -17.028 bonds (distance) P-C4' energy: -25.626 flat angles C4'-P-C4' energy: -31.984 flat angles P-C4'-P energy: -26.191 tors. eta vs tors. theta energy: -52.318 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: 6 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -554.921506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.921506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.138483 (E_RNA) where: Base-Base interactions energy: -407.106 where: short stacking energy: -159.915 Base-Backbone interact. energy: -0.002 local terms energy: -148.030575 where: bonds (distance) C4'-P energy: -23.537 bonds (distance) P-C4' energy: -22.528 flat angles C4'-P-C4' energy: -34.521 flat angles P-C4'-P energy: -19.784 tors. eta vs tors. theta energy: -47.661 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: 8 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -544.404120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.404120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.627079 (E_RNA) where: Base-Base interactions energy: -403.204 where: short stacking energy: -154.845 Base-Backbone interact. energy: -0.009 local terms energy: -145.802409 where: bonds (distance) C4'-P energy: -27.783 bonds (distance) P-C4' energy: -21.189 flat angles C4'-P-C4' energy: -26.432 flat angles P-C4'-P energy: -21.954 tors. eta vs tors. theta energy: -48.446 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.388 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -467.336698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.336698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.556450 (E_RNA) where: Base-Base interactions energy: -349.739 where: short stacking energy: -129.080 Base-Backbone interact. energy: 0.668 local terms energy: -119.485815 where: bonds (distance) C4'-P energy: -19.714 bonds (distance) P-C4' energy: -17.980 flat angles C4'-P-C4' energy: -30.168 flat angles P-C4'-P energy: -18.467 tors. eta vs tors. theta energy: -33.156 Dist. restrs. and SS energy: 1.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -464.345293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.345293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.548314 (E_RNA) where: Base-Base interactions energy: -344.852 where: short stacking energy: -129.451 Base-Backbone interact. energy: -0.248 local terms energy: -123.644385 where: bonds (distance) C4'-P energy: -26.258 bonds (distance) P-C4' energy: -18.454 flat angles C4'-P-C4' energy: -24.823 flat angles P-C4'-P energy: -17.631 tors. eta vs tors. theta energy: -36.480 Dist. restrs. and SS energy: 3.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.196 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -589.736493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.736493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.966216 (E_RNA) where: Base-Base interactions energy: -425.909 where: short stacking energy: -164.886 Base-Backbone interact. energy: -0.123 local terms energy: -163.934491 where: bonds (distance) C4'-P energy: -27.331 bonds (distance) P-C4' energy: -27.551 flat angles C4'-P-C4' energy: -33.601 flat angles P-C4'-P energy: -25.683 tors. eta vs tors. theta energy: -49.769 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: 5 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -578.191672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.191672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.351884 (E_RNA) where: Base-Base interactions energy: -419.536 where: short stacking energy: -158.938 Base-Backbone interact. energy: -0.003 local terms energy: -158.812392 where: bonds (distance) C4'-P energy: -25.606 bonds (distance) P-C4' energy: -28.271 flat angles C4'-P-C4' energy: -33.557 flat angles P-C4'-P energy: -20.888 tors. eta vs tors. theta energy: -50.492 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: 7 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -575.934323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.934323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.620468 (E_RNA) where: Base-Base interactions energy: -419.963 where: short stacking energy: -158.595 Base-Backbone interact. energy: -0.001 local terms energy: -156.656904 where: bonds (distance) C4'-P energy: -24.496 bonds (distance) P-C4' energy: -28.367 flat angles C4'-P-C4' energy: -32.334 flat angles P-C4'-P energy: -22.342 tors. eta vs tors. theta energy: -49.117 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: 4, replica: 9 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -577.985861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.985861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.092628 (E_RNA) where: Base-Base interactions energy: -424.273 where: short stacking energy: -163.261 Base-Backbone interact. energy: 0.605 local terms energy: -154.424720 where: bonds (distance) C4'-P energy: -29.192 bonds (distance) P-C4' energy: -24.216 flat angles C4'-P-C4' energy: -32.838 flat angles P-C4'-P energy: -18.903 tors. eta vs tors. theta energy: -49.275 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: 2 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -561.232081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.232081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.389338 (E_RNA) where: Base-Base interactions energy: -414.037 where: short stacking energy: -154.013 Base-Backbone interact. energy: -0.003 local terms energy: -147.747300 where: bonds (distance) C4'-P energy: -22.954 bonds (distance) P-C4' energy: -23.616 flat angles C4'-P-C4' energy: -31.414 flat angles P-C4'-P energy: -18.246 tors. eta vs tors. theta energy: -51.517 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.398 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -557.340964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.340964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.640336 (E_RNA) where: Base-Base interactions energy: -405.903 where: short stacking energy: -157.503 Base-Backbone interact. energy: -0.000 local terms energy: -151.736624 where: bonds (distance) C4'-P energy: -24.625 bonds (distance) P-C4' energy: -21.078 flat angles C4'-P-C4' energy: -29.736 flat angles P-C4'-P energy: -26.807 tors. eta vs tors. theta energy: -49.490 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: 10 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -555.950643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.950643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.382474 (E_RNA) where: Base-Base interactions energy: -411.440 where: short stacking energy: -158.603 Base-Backbone interact. energy: -0.041 local terms energy: -144.901378 where: bonds (distance) C4'-P energy: -24.912 bonds (distance) P-C4' energy: -20.412 flat angles C4'-P-C4' energy: -31.020 flat angles P-C4'-P energy: -18.693 tors. eta vs tors. theta energy: -49.865 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: 8 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -547.030269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.030269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.279769 (E_RNA) where: Base-Base interactions energy: -403.920 where: short stacking energy: -153.948 Base-Backbone interact. energy: -0.165 local terms energy: -143.195171 where: bonds (distance) C4'-P energy: -17.300 bonds (distance) P-C4' energy: -22.536 flat angles C4'-P-C4' energy: -32.799 flat angles P-C4'-P energy: -21.422 tors. eta vs tors. theta energy: -49.138 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: 131 Temperature: 1.300000 Total energy: -451.487407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.487407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.577549 (E_RNA) where: Base-Base interactions energy: -332.151 where: short stacking energy: -117.496 Base-Backbone interact. energy: 0.679 local terms energy: -123.106245 where: bonds (distance) C4'-P energy: -26.883 bonds (distance) P-C4' energy: -19.727 flat angles C4'-P-C4' energy: -26.802 flat angles P-C4'-P energy: -17.235 tors. eta vs tors. theta energy: -32.458 Dist. restrs. and SS energy: 3.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -456.327487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.327487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.955903 (E_RNA) where: Base-Base interactions energy: -338.972 where: short stacking energy: -119.085 Base-Backbone interact. energy: -0.091 local terms energy: -118.893662 where: bonds (distance) C4'-P energy: -30.022 bonds (distance) P-C4' energy: -18.451 flat angles C4'-P-C4' energy: -15.549 flat angles P-C4'-P energy: -19.120 tors. eta vs tors. theta energy: -35.753 Dist. restrs. and SS energy: 1.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -590.783819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.783819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.991151 (E_RNA) where: Base-Base interactions energy: -429.444 where: short stacking energy: -165.093 Base-Backbone interact. energy: -0.004 local terms energy: -161.542950 where: bonds (distance) C4'-P energy: -30.296 bonds (distance) P-C4' energy: -26.900 flat angles C4'-P-C4' energy: -32.137 flat angles P-C4'-P energy: -23.779 tors. eta vs tors. theta energy: -48.429 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: 3 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -580.248934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.248934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.580185 (E_RNA) where: Base-Base interactions energy: -422.182 where: short stacking energy: -156.489 Base-Backbone interact. energy: -0.002 local terms energy: -158.396164 where: bonds (distance) C4'-P energy: -22.343 bonds (distance) P-C4' energy: -31.490 flat angles C4'-P-C4' energy: -29.102 flat angles P-C4'-P energy: -25.705 tors. eta vs tors. theta energy: -49.757 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: 9 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -579.953353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.953353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.078455 (E_RNA) where: Base-Base interactions energy: -426.958 where: short stacking energy: -163.492 Base-Backbone interact. energy: -0.004 local terms energy: -153.115875 where: bonds (distance) C4'-P energy: -20.853 bonds (distance) P-C4' energy: -24.516 flat angles C4'-P-C4' energy: -34.845 flat angles P-C4'-P energy: -20.626 tors. eta vs tors. theta energy: -52.276 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: 7 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -583.918926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.918926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.207139 (E_RNA) where: Base-Base interactions energy: -418.046 where: short stacking energy: -163.548 Base-Backbone interact. energy: -0.001 local terms energy: -166.160033 where: bonds (distance) C4'-P energy: -27.495 bonds (distance) P-C4' energy: -29.901 flat angles C4'-P-C4' energy: -33.892 flat angles P-C4'-P energy: -26.093 tors. eta vs tors. theta energy: -48.779 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -567.980595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.980595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.207618 (E_RNA) where: Base-Base interactions energy: -425.216 where: short stacking energy: -160.430 Base-Backbone interact. energy: -0.001 local terms energy: -142.989991 where: bonds (distance) C4'-P energy: -18.456 bonds (distance) P-C4' energy: -21.158 flat angles C4'-P-C4' energy: -29.652 flat angles P-C4'-P energy: -23.579 tors. eta vs tors. theta energy: -50.145 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: 2 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -552.612475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.612475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.873676 (E_RNA) where: Base-Base interactions energy: -404.984 where: short stacking energy: -147.887 Base-Backbone interact. energy: -0.001 local terms energy: -147.889302 where: bonds (distance) C4'-P energy: -19.678 bonds (distance) P-C4' energy: -26.556 flat angles C4'-P-C4' energy: -26.264 flat angles P-C4'-P energy: -25.936 tors. eta vs tors. theta energy: -49.456 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: 10 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -548.486288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.486288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.918492 (E_RNA) where: Base-Base interactions energy: -400.516 where: short stacking energy: -149.364 Base-Backbone interact. energy: -0.016 local terms energy: -148.386788 where: bonds (distance) C4'-P energy: -18.865 bonds (distance) P-C4' energy: -32.583 flat angles C4'-P-C4' energy: -27.896 flat angles P-C4'-P energy: -21.978 tors. eta vs tors. theta energy: -47.064 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: 8 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -558.583012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.583012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.749244 (E_RNA) where: Base-Base interactions energy: -405.140 where: short stacking energy: -154.915 Base-Backbone interact. energy: -0.001 local terms energy: -153.608834 where: bonds (distance) C4'-P energy: -22.427 bonds (distance) P-C4' energy: -28.283 flat angles C4'-P-C4' energy: -33.084 flat angles P-C4'-P energy: -22.408 tors. eta vs tors. theta energy: -47.406 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: 1 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -488.058912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.058912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.215058 (E_RNA) where: Base-Base interactions energy: -354.999 where: short stacking energy: -132.747 Base-Backbone interact. energy: -0.571 local terms energy: -133.644590 where: bonds (distance) C4'-P energy: -20.749 bonds (distance) P-C4' energy: -29.604 flat angles C4'-P-C4' energy: -26.548 flat angles P-C4'-P energy: -19.290 tors. eta vs tors. theta energy: -37.453 Dist. restrs. and SS energy: 1.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -449.541035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.541035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.561736 (E_RNA) where: Base-Base interactions energy: -334.852 where: short stacking energy: -119.912 Base-Backbone interact. energy: -0.937 local terms energy: -114.772593 where: bonds (distance) C4'-P energy: -18.624 bonds (distance) P-C4' energy: -18.331 flat angles C4'-P-C4' energy: -30.873 flat angles P-C4'-P energy: -13.471 tors. eta vs tors. theta energy: -33.474 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: 133 Temperature: 0.900000 Total energy: -594.329605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.329605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.592814 (E_RNA) where: Base-Base interactions energy: -428.291 where: short stacking energy: -164.864 Base-Backbone interact. energy: -0.002 local terms energy: -166.299544 where: bonds (distance) C4'-P energy: -26.990 bonds (distance) P-C4' energy: -32.077 flat angles C4'-P-C4' energy: -31.735 flat angles P-C4'-P energy: -28.098 tors. eta vs tors. theta energy: -47.400 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -581.304983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.304983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.668259 (E_RNA) where: Base-Base interactions energy: -423.025 where: short stacking energy: -162.478 Base-Backbone interact. energy: -0.051 local terms energy: -158.592618 where: bonds (distance) C4'-P energy: -22.509 bonds (distance) P-C4' energy: -28.451 flat angles C4'-P-C4' energy: -32.222 flat angles P-C4'-P energy: -24.253 tors. eta vs tors. theta energy: -51.158 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: 3 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -578.848508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.848508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.876219 (E_RNA) where: Base-Base interactions energy: -417.650 where: short stacking energy: -156.839 Base-Backbone interact. energy: -0.000 local terms energy: -161.225930 where: bonds (distance) C4'-P energy: -28.752 bonds (distance) P-C4' energy: -26.273 flat angles C4'-P-C4' energy: -31.140 flat angles P-C4'-P energy: -24.099 tors. eta vs tors. theta energy: -50.962 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: 6 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -567.697083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.697083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.871782 (E_RNA) where: Base-Base interactions energy: -414.242 where: short stacking energy: -156.981 Base-Backbone interact. energy: -0.002 local terms energy: -153.627988 where: bonds (distance) C4'-P energy: -25.659 bonds (distance) P-C4' energy: -24.758 flat angles C4'-P-C4' energy: -31.971 flat angles P-C4'-P energy: -21.629 tors. eta vs tors. theta energy: -49.612 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: 5, replica: 7 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -567.003291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.003291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.174380 (E_RNA) where: Base-Base interactions energy: -411.700 where: short stacking energy: -159.033 Base-Backbone interact. energy: -0.007 local terms energy: -155.467979 where: bonds (distance) C4'-P energy: -18.099 bonds (distance) P-C4' energy: -27.814 flat angles C4'-P-C4' energy: -32.754 flat angles P-C4'-P energy: -25.864 tors. eta vs tors. theta energy: -50.937 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: 6, replica: 10 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -552.243427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.243427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.846455 (E_RNA) where: Base-Base interactions energy: -411.096 where: short stacking energy: -153.945 Base-Backbone interact. energy: -0.002 local terms energy: -141.747989 where: bonds (distance) C4'-P energy: -19.102 bonds (distance) P-C4' energy: -25.318 flat angles C4'-P-C4' energy: -28.536 flat angles P-C4'-P energy: -22.153 tors. eta vs tors. theta energy: -46.639 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: 7, replica: 2 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -549.969859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.969859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.079835 (E_RNA) where: Base-Base interactions energy: -399.536 where: short stacking energy: -151.124 Base-Backbone interact. energy: -0.042 local terms energy: -150.501822 where: bonds (distance) C4'-P energy: -21.322 bonds (distance) P-C4' energy: -31.243 flat angles C4'-P-C4' energy: -27.291 flat angles P-C4'-P energy: -21.822 tors. eta vs tors. theta energy: -48.823 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -479.188054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.188054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.174722 (E_RNA) where: Base-Base interactions energy: -347.717 where: short stacking energy: -130.755 Base-Backbone interact. energy: 1.058 local terms energy: -135.515266 where: bonds (distance) C4'-P energy: -22.688 bonds (distance) P-C4' energy: -24.829 flat angles C4'-P-C4' energy: -27.803 flat angles P-C4'-P energy: -21.197 tors. eta vs tors. theta energy: -38.998 Dist. restrs. and SS energy: 2.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -531.042859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.042859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.676633 (E_RNA) where: Base-Base interactions energy: -403.293 where: short stacking energy: -159.279 Base-Backbone interact. energy: -0.286 local terms energy: -128.563807 where: bonds (distance) C4'-P energy: -19.321 bonds (distance) P-C4' energy: -18.169 flat angles C4'-P-C4' energy: -30.051 flat angles P-C4'-P energy: -13.809 tors. eta vs tors. theta energy: -47.214 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.465 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -441.827114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.827114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.137048 (E_RNA) where: Base-Base interactions energy: -322.852 where: short stacking energy: -115.523 Base-Backbone interact. energy: 0.047 local terms energy: -121.332492 where: bonds (distance) C4'-P energy: -19.579 bonds (distance) P-C4' energy: -27.012 flat angles C4'-P-C4' energy: -29.222 flat angles P-C4'-P energy: -13.053 tors. eta vs tors. theta energy: -32.466 Dist. restrs. and SS energy: 2.310 (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: 134 Temperature: 0.900000 Total energy: -597.892570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.892570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.064376 (E_RNA) where: Base-Base interactions energy: -433.546 where: short stacking energy: -172.574 Base-Backbone interact. energy: -0.001 local terms energy: -164.517543 where: bonds (distance) C4'-P energy: -22.099 bonds (distance) P-C4' energy: -26.958 flat angles C4'-P-C4' energy: -36.280 flat angles P-C4'-P energy: -26.891 tors. eta vs tors. theta energy: -52.289 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: 5 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -584.682723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.682723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.750055 (E_RNA) where: Base-Base interactions energy: -430.848 where: short stacking energy: -164.190 Base-Backbone interact. energy: -0.008 local terms energy: -153.894102 where: bonds (distance) C4'-P energy: -22.089 bonds (distance) P-C4' energy: -23.495 flat angles C4'-P-C4' energy: -32.832 flat angles P-C4'-P energy: -24.923 tors. eta vs tors. theta energy: -50.555 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: 6 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -567.151840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.151840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.492765 (E_RNA) where: Base-Base interactions energy: -406.660 where: short stacking energy: -154.252 Base-Backbone interact. energy: -0.063 local terms energy: -160.769668 where: bonds (distance) C4'-P energy: -28.566 bonds (distance) P-C4' energy: -24.916 flat angles C4'-P-C4' energy: -33.920 flat angles P-C4'-P energy: -22.759 tors. eta vs tors. theta energy: -50.609 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: 4, replica: 3 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -566.647782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.647782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.474787 (E_RNA) where: Base-Base interactions energy: -416.377 where: short stacking energy: -161.580 Base-Backbone interact. energy: -0.001 local terms energy: -151.096999 where: bonds (distance) C4'-P energy: -21.677 bonds (distance) P-C4' energy: -20.207 flat angles C4'-P-C4' energy: -35.208 flat angles P-C4'-P energy: -24.824 tors. eta vs tors. theta energy: -49.183 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: 5, replica: 7 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -558.405810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.405810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.575057 (E_RNA) where: Base-Base interactions energy: -410.978 where: short stacking energy: -158.887 Base-Backbone interact. energy: -0.023 local terms energy: -147.574008 where: bonds (distance) C4'-P energy: -25.329 bonds (distance) P-C4' energy: -24.125 flat angles C4'-P-C4' energy: -26.463 flat angles P-C4'-P energy: -22.924 tors. eta vs tors. theta energy: -48.733 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: 10 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -554.211805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.211805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.460727 (E_RNA) where: Base-Base interactions energy: -400.389 where: short stacking energy: -156.794 Base-Backbone interact. energy: -0.193 local terms energy: -153.879121 where: bonds (distance) C4'-P energy: -24.727 bonds (distance) P-C4' energy: -27.563 flat angles C4'-P-C4' energy: -31.028 flat angles P-C4'-P energy: -20.237 tors. eta vs tors. theta energy: -50.323 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: 2 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -553.300263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.300263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.646078 (E_RNA) where: Base-Base interactions energy: -413.803 where: short stacking energy: -155.875 Base-Backbone interact. energy: -0.282 local terms energy: -139.561320 where: bonds (distance) C4'-P energy: -22.986 bonds (distance) P-C4' energy: -21.223 flat angles C4'-P-C4' energy: -28.774 flat angles P-C4'-P energy: -16.338 tors. eta vs tors. theta energy: -50.241 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: 1 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -467.494190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.494190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.066914 (E_RNA) where: Base-Base interactions energy: -346.089 where: short stacking energy: -123.811 Base-Backbone interact. energy: 5.791 local terms energy: -128.768885 where: bonds (distance) C4'-P energy: -18.391 bonds (distance) P-C4' energy: -24.072 flat angles C4'-P-C4' energy: -29.422 flat angles P-C4'-P energy: -17.069 tors. eta vs tors. theta energy: -39.815 Dist. restrs. and SS energy: 1.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -540.868023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.868023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.876362 (E_RNA) where: Base-Base interactions energy: -396.656 where: short stacking energy: -153.706 Base-Backbone interact. energy: -0.282 local terms energy: -145.672395 where: bonds (distance) C4'-P energy: -23.021 bonds (distance) P-C4' energy: -23.607 flat angles C4'-P-C4' energy: -27.204 flat angles P-C4'-P energy: -22.352 tors. eta vs tors. theta energy: -49.488 Dist. restrs. and SS energy: 1.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.735 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -435.818404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.818404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.584024 (E_RNA) where: Base-Base interactions energy: -331.953 where: short stacking energy: -118.031 Base-Backbone interact. energy: -0.185 local terms energy: -106.446245 where: bonds (distance) C4'-P energy: -13.851 bonds (distance) P-C4' energy: -19.757 flat angles C4'-P-C4' energy: -25.218 flat angles P-C4'-P energy: -11.621 tors. eta vs tors. theta energy: -36.000 Dist. restrs. and SS energy: 2.766 (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: 9 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -593.429448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.429448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.009749 (E_RNA) where: Base-Base interactions energy: -424.938 where: short stacking energy: -165.411 Base-Backbone interact. energy: -0.124 local terms energy: -168.947574 where: bonds (distance) C4'-P energy: -32.421 bonds (distance) P-C4' energy: -28.964 flat angles C4'-P-C4' energy: -32.900 flat angles P-C4'-P energy: -23.345 tors. eta vs tors. theta energy: -51.318 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: 2, replica: 6 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -584.232520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.232520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.369245 (E_RNA) where: Base-Base interactions energy: -425.127 where: short stacking energy: -167.251 Base-Backbone interact. energy: -0.127 local terms energy: -159.115322 where: bonds (distance) C4'-P energy: -25.097 bonds (distance) P-C4' energy: -32.199 flat angles C4'-P-C4' energy: -32.496 flat angles P-C4'-P energy: -20.522 tors. eta vs tors. theta energy: -48.802 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: 3, replica: 5 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -581.080340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.080340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.307168 (E_RNA) where: Base-Base interactions energy: -420.376 where: short stacking energy: -165.066 Base-Backbone interact. energy: -0.003 local terms energy: -160.928582 where: bonds (distance) C4'-P energy: -29.574 bonds (distance) P-C4' energy: -22.006 flat angles C4'-P-C4' energy: -33.105 flat angles P-C4'-P energy: -26.579 tors. eta vs tors. theta energy: -49.665 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -557.817201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.817201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.170898 (E_RNA) where: Base-Base interactions energy: -406.562 where: short stacking energy: -157.671 Base-Backbone interact. energy: -0.001 local terms energy: -151.608226 where: bonds (distance) C4'-P energy: -18.433 bonds (distance) P-C4' energy: -26.905 flat angles C4'-P-C4' energy: -33.620 flat angles P-C4'-P energy: -22.748 tors. eta vs tors. theta energy: -49.903 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: 3 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -560.172954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.172954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.300781 (E_RNA) where: Base-Base interactions energy: -410.970 where: short stacking energy: -154.871 Base-Backbone interact. energy: 2.153 local terms energy: -151.484540 where: bonds (distance) C4'-P energy: -24.866 bonds (distance) P-C4' energy: -24.377 flat angles C4'-P-C4' energy: -33.575 flat angles P-C4'-P energy: -18.456 tors. eta vs tors. theta energy: -50.211 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: 6, replica: 10 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -546.598454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.598454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.083979 (E_RNA) where: Base-Base interactions energy: -393.534 where: short stacking energy: -153.696 Base-Backbone interact. energy: -0.004 local terms energy: -153.545450 where: bonds (distance) C4'-P energy: -21.435 bonds (distance) P-C4' energy: -33.017 flat angles C4'-P-C4' energy: -32.872 flat angles P-C4'-P energy: -16.918 tors. eta vs tors. theta energy: -49.303 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: 7, replica: 2 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -561.914667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.914667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.354941 (E_RNA) where: Base-Base interactions energy: -418.362 where: short stacking energy: -159.227 Base-Backbone interact. energy: -0.003 local terms energy: -143.989996 where: bonds (distance) C4'-P energy: -17.857 bonds (distance) P-C4' energy: -28.297 flat angles C4'-P-C4' energy: -30.649 flat angles P-C4'-P energy: -19.293 tors. eta vs tors. theta energy: -47.894 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -557.141391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.141391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.324269 (E_RNA) where: Base-Base interactions energy: -404.631 where: short stacking energy: -158.142 Base-Backbone interact. energy: -0.633 local terms energy: -152.059951 where: bonds (distance) C4'-P energy: -24.667 bonds (distance) P-C4' energy: -23.073 flat angles C4'-P-C4' energy: -29.484 flat angles P-C4'-P energy: -24.002 tors. eta vs tors. theta energy: -50.834 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -488.531607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.531607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.431878 (E_RNA) where: Base-Base interactions energy: -360.839 where: short stacking energy: -137.686 Base-Backbone interact. energy: -0.012 local terms energy: -128.581215 where: bonds (distance) C4'-P energy: -23.138 bonds (distance) P-C4' energy: -18.757 flat angles C4'-P-C4' energy: -28.455 flat angles P-C4'-P energy: -19.176 tors. eta vs tors. theta energy: -39.056 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: 10, replica: 4 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -453.468588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.468588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.955312 (E_RNA) where: Base-Base interactions energy: -327.163 where: short stacking energy: -118.805 Base-Backbone interact. energy: 1.172 local terms energy: -128.964119 where: bonds (distance) C4'-P energy: -20.625 bonds (distance) P-C4' energy: -26.426 flat angles C4'-P-C4' energy: -25.452 flat angles P-C4'-P energy: -15.802 tors. eta vs tors. theta energy: -40.659 Dist. restrs. and SS energy: 1.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -594.281778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.281778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.570870 (E_RNA) where: Base-Base interactions energy: -429.490 where: short stacking energy: -162.053 Base-Backbone interact. energy: -0.003 local terms energy: -165.078206 where: bonds (distance) C4'-P energy: -30.256 bonds (distance) P-C4' energy: -30.193 flat angles C4'-P-C4' energy: -31.027 flat angles P-C4'-P energy: -23.747 tors. eta vs tors. theta energy: -49.856 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: 2, replica: 9 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -586.283092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.283092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.896368 (E_RNA) where: Base-Base interactions energy: -423.733 where: short stacking energy: -162.357 Base-Backbone interact. energy: -0.019 local terms energy: -163.144255 where: bonds (distance) C4'-P energy: -27.585 bonds (distance) P-C4' energy: -29.508 flat angles C4'-P-C4' energy: -33.038 flat angles P-C4'-P energy: -22.316 tors. eta vs tors. theta energy: -50.699 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -581.584845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.584845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.894309 (E_RNA) where: Base-Base interactions energy: -422.109 where: short stacking energy: -159.487 Base-Backbone interact. energy: -0.002 local terms energy: -159.783975 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -31.342 flat angles C4'-P-C4' energy: -29.015 flat angles P-C4'-P energy: -23.180 tors. eta vs tors. theta energy: -50.215 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: 5 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -570.736631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.736631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.912237 (E_RNA) where: Base-Base interactions energy: -413.140 where: short stacking energy: -160.250 Base-Backbone interact. energy: -0.127 local terms energy: -157.644608 where: bonds (distance) C4'-P energy: -29.247 bonds (distance) P-C4' energy: -30.069 flat angles C4'-P-C4' energy: -27.456 flat angles P-C4'-P energy: -19.973 tors. eta vs tors. theta energy: -50.900 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: 136 Temperature: 1.100000 Total energy: -564.895167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.895167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.978718 (E_RNA) where: Base-Base interactions energy: -415.468 where: short stacking energy: -152.271 Base-Backbone interact. energy: -0.015 local terms energy: -149.495351 where: bonds (distance) C4'-P energy: -25.034 bonds (distance) P-C4' energy: -23.619 flat angles C4'-P-C4' energy: -30.121 flat angles P-C4'-P energy: -20.808 tors. eta vs tors. theta energy: -49.913 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -540.645742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.645742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.850646 (E_RNA) where: Base-Base interactions energy: -400.077 where: short stacking energy: -150.535 Base-Backbone interact. energy: -0.049 local terms energy: -140.724469 where: bonds (distance) C4'-P energy: -18.795 bonds (distance) P-C4' energy: -24.545 flat angles C4'-P-C4' energy: -26.757 flat angles P-C4'-P energy: -24.556 tors. eta vs tors. theta energy: -46.072 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: 8 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -551.631135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.631135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.959084 (E_RNA) where: Base-Base interactions energy: -403.942 where: short stacking energy: -154.296 Base-Backbone interact. energy: -0.284 local terms energy: -147.733041 where: bonds (distance) C4'-P energy: -14.969 bonds (distance) P-C4' energy: -25.876 flat angles C4'-P-C4' energy: -32.456 flat angles P-C4'-P energy: -24.036 tors. eta vs tors. theta energy: -50.397 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: 136 Temperature: 1.250000 Total energy: -536.974552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.974552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.368589 (E_RNA) where: Base-Base interactions energy: -390.806 where: short stacking energy: -147.072 Base-Backbone interact. energy: 0.493 local terms energy: -147.054913 where: bonds (distance) C4'-P energy: -24.379 bonds (distance) P-C4' energy: -26.681 flat angles C4'-P-C4' energy: -29.915 flat angles P-C4'-P energy: -18.474 tors. eta vs tors. theta energy: -47.605 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -488.373000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.373000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.186221 (E_RNA) where: Base-Base interactions energy: -351.973 where: short stacking energy: -130.231 Base-Backbone interact. energy: 0.075 local terms energy: -140.288330 where: bonds (distance) C4'-P energy: -23.597 bonds (distance) P-C4' energy: -23.936 flat angles C4'-P-C4' energy: -31.040 flat angles P-C4'-P energy: -22.129 tors. eta vs tors. theta energy: -39.587 Dist. restrs. and SS energy: 3.813 (S_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: 136 Temperature: 1.350000 Total energy: -454.218866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.218866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.154719 (E_RNA) where: Base-Base interactions energy: -322.998 where: short stacking energy: -121.882 Base-Backbone interact. energy: -0.348 local terms energy: -133.808166 where: bonds (distance) C4'-P energy: -22.525 bonds (distance) P-C4' energy: -20.639 flat angles C4'-P-C4' energy: -29.396 flat angles P-C4'-P energy: -22.695 tors. eta vs tors. theta energy: -38.553 Dist. restrs. and SS energy: 2.936 (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: 137 Temperature: 0.900000 Total energy: -591.922647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.922647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.376721 (E_RNA) where: Base-Base interactions energy: -428.399 where: short stacking energy: -163.096 Base-Backbone interact. energy: -0.001 local terms energy: -163.976799 where: bonds (distance) C4'-P energy: -29.402 bonds (distance) P-C4' energy: -31.796 flat angles C4'-P-C4' energy: -31.147 flat angles P-C4'-P energy: -22.210 tors. eta vs tors. theta energy: -49.422 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: 2, replica: 7 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -585.769859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.769859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.237508 (E_RNA) where: Base-Base interactions energy: -425.929 where: short stacking energy: -166.595 Base-Backbone interact. energy: -0.002 local terms energy: -160.306763 where: bonds (distance) C4'-P energy: -32.139 bonds (distance) P-C4' energy: -30.266 flat angles C4'-P-C4' energy: -28.467 flat angles P-C4'-P energy: -21.113 tors. eta vs tors. theta energy: -48.322 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -578.188189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.188189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.564329 (E_RNA) where: Base-Base interactions energy: -417.704 where: short stacking energy: -157.790 Base-Backbone interact. energy: -0.000 local terms energy: -160.859431 where: bonds (distance) C4'-P energy: -24.558 bonds (distance) P-C4' energy: -31.463 flat angles C4'-P-C4' energy: -31.690 flat angles P-C4'-P energy: -24.333 tors. eta vs tors. theta energy: -48.815 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: 137 Temperature: 1.050000 Total energy: -577.808589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.808589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.930277 (E_RNA) where: Base-Base interactions energy: -424.651 where: short stacking energy: -163.134 Base-Backbone interact. energy: -0.004 local terms energy: -156.251537 where: bonds (distance) C4'-P energy: -24.715 bonds (distance) P-C4' energy: -27.548 flat angles C4'-P-C4' energy: -29.396 flat angles P-C4'-P energy: -24.753 tors. eta vs tors. theta energy: -49.839 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.976 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -573.310445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.310445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.251224 (E_RNA) where: Base-Base interactions energy: -413.844 where: short stacking energy: -156.951 Base-Backbone interact. energy: -0.173 local terms energy: -160.520062 where: bonds (distance) C4'-P energy: -26.793 bonds (distance) P-C4' energy: -26.479 flat angles C4'-P-C4' energy: -30.393 flat angles P-C4'-P energy: -27.693 tors. eta vs tors. theta energy: -49.163 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -555.006771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.006771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.297577 (E_RNA) where: Base-Base interactions energy: -410.615 where: short stacking energy: -157.217 Base-Backbone interact. energy: -0.042 local terms energy: -144.640081 where: bonds (distance) C4'-P energy: -23.850 bonds (distance) P-C4' energy: -22.431 flat angles C4'-P-C4' energy: -27.375 flat angles P-C4'-P energy: -21.402 tors. eta vs tors. theta energy: -49.582 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -553.818157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.818157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.218099 (E_RNA) where: Base-Base interactions energy: -407.109 where: short stacking energy: -152.376 Base-Backbone interact. energy: -0.005 local terms energy: -147.104075 where: bonds (distance) C4'-P energy: -17.012 bonds (distance) P-C4' energy: -27.038 flat angles C4'-P-C4' energy: -30.318 flat angles P-C4'-P energy: -22.338 tors. eta vs tors. theta energy: -50.398 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -549.382938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.382938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.337285 (E_RNA) where: Base-Base interactions energy: -412.021 where: short stacking energy: -156.436 Base-Backbone interact. energy: 2.164 local terms energy: -140.480174 where: bonds (distance) C4'-P energy: -23.236 bonds (distance) P-C4' energy: -24.394 flat angles C4'-P-C4' energy: -28.879 flat angles P-C4'-P energy: -16.670 tors. eta vs tors. theta energy: -47.301 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -480.764494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.764494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.435232 (E_RNA) where: Base-Base interactions energy: -349.591 where: short stacking energy: -126.275 Base-Backbone interact. energy: -0.070 local terms energy: -131.774124 where: bonds (distance) C4'-P energy: -21.916 bonds (distance) P-C4' energy: -21.913 flat angles C4'-P-C4' energy: -29.682 flat angles P-C4'-P energy: -18.097 tors. eta vs tors. theta energy: -40.167 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: 4 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -430.916912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.916912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.141394 (E_RNA) where: Base-Base interactions energy: -324.969 where: short stacking energy: -115.647 Base-Backbone interact. energy: -0.350 local terms energy: -108.822606 where: bonds (distance) C4'-P energy: -23.248 bonds (distance) P-C4' energy: -13.277 flat angles C4'-P-C4' energy: -24.175 flat angles P-C4'-P energy: -16.289 tors. eta vs tors. theta energy: -31.835 Dist. restrs. and SS energy: 3.224 (S_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: 138 Temperature: 0.900000 Total energy: -589.761285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.761285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.397763 (E_RNA) where: Base-Base interactions energy: -421.691 where: short stacking energy: -160.738 Base-Backbone interact. energy: -0.007 local terms energy: -168.700272 where: bonds (distance) C4'-P energy: -32.485 bonds (distance) P-C4' energy: -27.847 flat angles C4'-P-C4' energy: -29.832 flat angles P-C4'-P energy: -28.215 tors. eta vs tors. theta energy: -50.322 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -576.084645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.084645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.292146 (E_RNA) where: Base-Base interactions energy: -413.030 where: short stacking energy: -152.557 Base-Backbone interact. energy: -0.005 local terms energy: -163.256988 where: bonds (distance) C4'-P energy: -29.584 bonds (distance) P-C4' energy: -28.512 flat angles C4'-P-C4' energy: -31.982 flat angles P-C4'-P energy: -24.475 tors. eta vs tors. theta energy: -48.705 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: 9 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -581.698537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.698537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.126568 (E_RNA) where: Base-Base interactions energy: -425.112 where: short stacking energy: -163.235 Base-Backbone interact. energy: -0.002 local terms energy: -157.012167 where: bonds (distance) C4'-P energy: -29.646 bonds (distance) P-C4' energy: -28.502 flat angles C4'-P-C4' energy: -28.537 flat angles P-C4'-P energy: -21.359 tors. eta vs tors. theta energy: -48.969 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: 3 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -575.272647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.272647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.475086 (E_RNA) where: Base-Base interactions energy: -411.708 where: short stacking energy: -159.983 Base-Backbone interact. energy: -0.001 local terms energy: -163.765643 where: bonds (distance) C4'-P energy: -24.648 bonds (distance) P-C4' energy: -30.367 flat angles C4'-P-C4' energy: -31.842 flat angles P-C4'-P energy: -26.310 tors. eta vs tors. theta energy: -50.598 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: 8 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -560.786065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.786065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.293766 (E_RNA) where: Base-Base interactions energy: -408.772 where: short stacking energy: -153.358 Base-Backbone interact. energy: 1.043 local terms energy: -153.564884 where: bonds (distance) C4'-P energy: -26.293 bonds (distance) P-C4' energy: -28.582 flat angles C4'-P-C4' energy: -32.575 flat angles P-C4'-P energy: -18.214 tors. eta vs tors. theta energy: -47.901 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -555.655586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.655586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.047759 (E_RNA) where: Base-Base interactions energy: -407.655 where: short stacking energy: -158.114 Base-Backbone interact. energy: -0.042 local terms energy: -151.150875 where: bonds (distance) C4'-P energy: -25.355 bonds (distance) P-C4' energy: -25.700 flat angles C4'-P-C4' energy: -29.895 flat angles P-C4'-P energy: -21.316 tors. eta vs tors. theta energy: -48.885 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.799 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -553.071677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.071677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.420788 (E_RNA) where: Base-Base interactions energy: -399.426 where: short stacking energy: -147.159 Base-Backbone interact. energy: -0.006 local terms energy: -153.989072 where: bonds (distance) C4'-P energy: -28.712 bonds (distance) P-C4' energy: -26.740 flat angles C4'-P-C4' energy: -31.174 flat angles P-C4'-P energy: -17.597 tors. eta vs tors. theta energy: -49.767 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: 8, replica: 10 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -530.796401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.796401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.303812 (E_RNA) where: Base-Base interactions energy: -394.620 where: short stacking energy: -151.697 Base-Backbone interact. energy: -0.062 local terms energy: -136.809543 where: bonds (distance) C4'-P energy: -20.788 bonds (distance) P-C4' energy: -21.691 flat angles C4'-P-C4' energy: -25.281 flat angles P-C4'-P energy: -20.086 tors. eta vs tors. theta energy: -48.964 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -432.592836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.592836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.499975 (E_RNA) where: Base-Base interactions energy: -328.087 where: short stacking energy: -118.717 Base-Backbone interact. energy: 0.429 local terms energy: -114.841256 where: bonds (distance) C4'-P energy: -14.134 bonds (distance) P-C4' energy: -17.215 flat angles C4'-P-C4' energy: -31.170 flat angles P-C4'-P energy: -16.301 tors. eta vs tors. theta energy: -36.021 Dist. restrs. and SS energy: 9.907 (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: 1 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -477.013790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.013790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.574282 (E_RNA) where: Base-Base interactions energy: -356.067 where: short stacking energy: -136.647 Base-Backbone interact. energy: 2.370 local terms energy: -125.876614 where: bonds (distance) C4'-P energy: -22.733 bonds (distance) P-C4' energy: -22.183 flat angles C4'-P-C4' energy: -27.932 flat angles P-C4'-P energy: -16.983 tors. eta vs tors. theta energy: -36.045 Dist. restrs. and SS energy: 2.560 (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: 7 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -587.752022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.752022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.965519 (E_RNA) where: Base-Base interactions energy: -430.783 where: short stacking energy: -161.923 Base-Backbone interact. energy: -0.001 local terms energy: -157.181960 where: bonds (distance) C4'-P energy: -27.937 bonds (distance) P-C4' energy: -25.559 flat angles C4'-P-C4' energy: -32.919 flat angles P-C4'-P energy: -23.169 tors. eta vs tors. theta energy: -47.599 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: 139 Temperature: 0.950000 Total energy: -589.562599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.562599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.986218 (E_RNA) where: Base-Base interactions energy: -425.676 where: short stacking energy: -159.694 Base-Backbone interact. energy: -0.001 local terms energy: -164.308920 where: bonds (distance) C4'-P energy: -21.575 bonds (distance) P-C4' energy: -30.214 flat angles C4'-P-C4' energy: -33.050 flat angles P-C4'-P energy: -26.646 tors. eta vs tors. theta energy: -52.825 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: 3, replica: 6 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -575.088302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.088302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.234449 (E_RNA) where: Base-Base interactions energy: -422.068 where: short stacking energy: -161.746 Base-Backbone interact. energy: -0.006 local terms energy: -153.160206 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -26.966 flat angles C4'-P-C4' energy: -30.594 flat angles P-C4'-P energy: -23.219 tors. eta vs tors. theta energy: -47.915 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: 8 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -573.900119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.900119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.614122 (E_RNA) where: Base-Base interactions energy: -414.110 where: short stacking energy: -161.074 Base-Backbone interact. energy: -0.001 local terms energy: -160.503861 where: bonds (distance) C4'-P energy: -26.546 bonds (distance) P-C4' energy: -30.571 flat angles C4'-P-C4' energy: -29.503 flat angles P-C4'-P energy: -24.770 tors. eta vs tors. theta energy: -49.114 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -569.815268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.815268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.890210 (E_RNA) where: Base-Base interactions energy: -416.620 where: short stacking energy: -162.815 Base-Backbone interact. energy: -0.012 local terms energy: -153.257411 where: bonds (distance) C4'-P energy: -26.468 bonds (distance) P-C4' energy: -25.564 flat angles C4'-P-C4' energy: -33.266 flat angles P-C4'-P energy: -18.243 tors. eta vs tors. theta energy: -49.717 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: 6, replica: 5 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -554.326874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.326874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.739923 (E_RNA) where: Base-Base interactions energy: -415.115 where: short stacking energy: -160.316 Base-Backbone interact. energy: -0.010 local terms energy: -140.351451 where: bonds (distance) C4'-P energy: -22.143 bonds (distance) P-C4' energy: -19.655 flat angles C4'-P-C4' energy: -26.290 flat angles P-C4'-P energy: -20.525 tors. eta vs tors. theta energy: -51.738 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.736 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -536.518168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.518168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.568615 (E_RNA) where: Base-Base interactions energy: -392.542 where: short stacking energy: -145.793 Base-Backbone interact. energy: -0.028 local terms energy: -144.998678 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -22.388 flat angles C4'-P-C4' energy: -25.916 flat angles P-C4'-P energy: -24.396 tors. eta vs tors. theta energy: -48.424 Dist. restrs. and SS energy: 1.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -538.837508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.837508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.424946 (E_RNA) where: Base-Base interactions energy: -385.680 where: short stacking energy: -147.536 Base-Backbone interact. energy: -0.014 local terms energy: -153.731085 where: bonds (distance) C4'-P energy: -30.453 bonds (distance) P-C4' energy: -23.818 flat angles C4'-P-C4' energy: -29.947 flat angles P-C4'-P energy: -18.610 tors. eta vs tors. theta energy: -50.904 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: 9, replica: 4 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -453.174285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.174285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.188973 (E_RNA) where: Base-Base interactions energy: -334.873 where: short stacking energy: -120.420 Base-Backbone interact. energy: -0.294 local terms energy: -121.022165 where: bonds (distance) C4'-P energy: -21.168 bonds (distance) P-C4' energy: -20.444 flat angles C4'-P-C4' energy: -28.076 flat angles P-C4'-P energy: -15.808 tors. eta vs tors. theta energy: -35.526 Dist. restrs. and SS energy: 3.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -479.728157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.728157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.509499 (E_RNA) where: Base-Base interactions energy: -352.247 where: short stacking energy: -135.403 Base-Backbone interact. energy: -0.745 local terms energy: -132.517465 where: bonds (distance) C4'-P energy: -25.200 bonds (distance) P-C4' energy: -28.929 flat angles C4'-P-C4' energy: -25.243 flat angles P-C4'-P energy: -12.156 tors. eta vs tors. theta energy: -40.990 Dist. restrs. and SS energy: 5.781 (S_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: 140 Temperature: 0.900000 Total energy: -588.076198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.076198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.171045 (E_RNA) where: Base-Base interactions energy: -421.306 where: short stacking energy: -165.386 Base-Backbone interact. energy: -0.001 local terms energy: -166.864842 where: bonds (distance) C4'-P energy: -28.300 bonds (distance) P-C4' energy: -27.705 flat angles C4'-P-C4' energy: -34.106 flat angles P-C4'-P energy: -26.500 tors. eta vs tors. theta energy: -50.254 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: 2, replica: 7 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -581.266483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.266483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.688051 (E_RNA) where: Base-Base interactions energy: -421.407 where: short stacking energy: -167.083 Base-Backbone interact. energy: -0.000 local terms energy: -160.281117 where: bonds (distance) C4'-P energy: -28.749 bonds (distance) P-C4' energy: -26.505 flat angles C4'-P-C4' energy: -32.776 flat angles P-C4'-P energy: -23.583 tors. eta vs tors. theta energy: -48.668 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -580.137353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.137353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.563492 (E_RNA) where: Base-Base interactions energy: -412.989 where: short stacking energy: -162.556 Base-Backbone interact. energy: -0.125 local terms energy: -167.449986 where: bonds (distance) C4'-P energy: -31.220 bonds (distance) P-C4' energy: -30.830 flat angles C4'-P-C4' energy: -32.213 flat angles P-C4'-P energy: -21.935 tors. eta vs tors. theta energy: -51.251 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: 4, replica: 8 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -579.586228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.586228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.659335 (E_RNA) where: Base-Base interactions energy: -422.123 where: short stacking energy: -158.356 Base-Backbone interact. energy: -0.009 local terms energy: -157.526854 where: bonds (distance) C4'-P energy: -27.687 bonds (distance) P-C4' energy: -27.471 flat angles C4'-P-C4' energy: -27.297 flat angles P-C4'-P energy: -24.076 tors. eta vs tors. theta energy: -50.996 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: 5, replica: 3 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -559.940073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.940073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.267876 (E_RNA) where: Base-Base interactions energy: -413.192 where: short stacking energy: -158.236 Base-Backbone interact. energy: -0.001 local terms energy: -147.075734 where: bonds (distance) C4'-P energy: -23.440 bonds (distance) P-C4' energy: -17.424 flat angles C4'-P-C4' energy: -32.292 flat angles P-C4'-P energy: -25.027 tors. eta vs tors. theta energy: -48.893 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: 5 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -553.466097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.466097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.797641 (E_RNA) where: Base-Base interactions energy: -406.865 where: short stacking energy: -157.359 Base-Backbone interact. energy: -0.001 local terms energy: -147.399675 where: bonds (distance) C4'-P energy: -29.506 bonds (distance) P-C4' energy: -23.517 flat angles C4'-P-C4' energy: -29.478 flat angles P-C4'-P energy: -16.680 tors. eta vs tors. theta energy: -48.218 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.468 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -561.631928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.631928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.357252 (E_RNA) where: Base-Base interactions energy: -404.026 where: short stacking energy: -156.661 Base-Backbone interact. energy: -0.005 local terms energy: -158.326082 where: bonds (distance) C4'-P energy: -24.744 bonds (distance) P-C4' energy: -26.011 flat angles C4'-P-C4' energy: -36.581 flat angles P-C4'-P energy: -21.186 tors. eta vs tors. theta energy: -49.804 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -558.498797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.498797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.820229 (E_RNA) where: Base-Base interactions energy: -406.846 where: short stacking energy: -156.570 Base-Backbone interact. energy: -0.697 local terms energy: -151.276612 where: bonds (distance) C4'-P energy: -29.145 bonds (distance) P-C4' energy: -25.207 flat angles C4'-P-C4' energy: -29.958 flat angles P-C4'-P energy: -17.658 tors. eta vs tors. theta energy: -49.309 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: 1 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -483.663901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.663901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.455021 (E_RNA) where: Base-Base interactions energy: -364.456 where: short stacking energy: -134.006 Base-Backbone interact. energy: 2.552 local terms energy: -123.551179 where: bonds (distance) C4'-P energy: -23.328 bonds (distance) P-C4' energy: -21.957 flat angles C4'-P-C4' energy: -26.047 flat angles P-C4'-P energy: -15.126 tors. eta vs tors. theta energy: -37.093 Dist. restrs. and SS energy: 1.791 (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: 4 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -453.608433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.608433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.133262 (E_RNA) where: Base-Base interactions energy: -328.250 where: short stacking energy: -115.606 Base-Backbone interact. energy: -0.098 local terms energy: -131.785276 where: bonds (distance) C4'-P energy: -25.058 bonds (distance) P-C4' energy: -22.505 flat angles C4'-P-C4' energy: -28.688 flat angles P-C4'-P energy: -19.397 tors. eta vs tors. theta energy: -36.137 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: 9 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -603.680360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.680360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.970300 (E_RNA) where: Base-Base interactions energy: -427.977 where: short stacking energy: -164.769 Base-Backbone interact. energy: -0.002 local terms energy: -175.991015 where: bonds (distance) C4'-P energy: -28.611 bonds (distance) P-C4' energy: -33.882 flat angles C4'-P-C4' energy: -34.770 flat angles P-C4'-P energy: -28.087 tors. eta vs tors. theta energy: -50.642 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: 2, replica: 6 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -580.751948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.751948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.140568 (E_RNA) where: Base-Base interactions energy: -415.506 where: short stacking energy: -159.593 Base-Backbone interact. energy: -0.156 local terms energy: -165.478416 where: bonds (distance) C4'-P energy: -32.469 bonds (distance) P-C4' energy: -27.678 flat angles C4'-P-C4' energy: -33.400 flat angles P-C4'-P energy: -23.076 tors. eta vs tors. theta energy: -48.856 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -580.312224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.312224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.602696 (E_RNA) where: Base-Base interactions energy: -418.957 where: short stacking energy: -159.255 Base-Backbone interact. energy: -0.003 local terms energy: -161.642391 where: bonds (distance) C4'-P energy: -25.369 bonds (distance) P-C4' energy: -28.790 flat angles C4'-P-C4' energy: -32.572 flat angles P-C4'-P energy: -23.375 tors. eta vs tors. theta energy: -51.536 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -568.504809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.504809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.950034 (E_RNA) where: Base-Base interactions energy: -412.957 where: short stacking energy: -156.582 Base-Backbone interact. energy: -0.001 local terms energy: -155.992867 where: bonds (distance) C4'-P energy: -25.128 bonds (distance) P-C4' energy: -28.958 flat angles C4'-P-C4' energy: -30.052 flat angles P-C4'-P energy: -22.266 tors. eta vs tors. theta energy: -49.589 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: 8 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -567.622953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.622953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.010795 (E_RNA) where: Base-Base interactions energy: -412.394 where: short stacking energy: -158.117 Base-Backbone interact. energy: -0.045 local terms energy: -155.571847 where: bonds (distance) C4'-P energy: -23.412 bonds (distance) P-C4' energy: -27.177 flat angles C4'-P-C4' energy: -31.726 flat angles P-C4'-P energy: -21.729 tors. eta vs tors. theta energy: -51.528 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: 10 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -561.505861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.505861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.981290 (E_RNA) where: Base-Base interactions energy: -407.233 where: short stacking energy: -155.934 Base-Backbone interact. energy: -0.011 local terms energy: -155.736844 where: bonds (distance) C4'-P energy: -25.920 bonds (distance) P-C4' energy: -26.510 flat angles C4'-P-C4' energy: -31.161 flat angles P-C4'-P energy: -22.885 tors. eta vs tors. theta energy: -49.260 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: 7, replica: 5 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -547.963532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.963532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.246636 (E_RNA) where: Base-Base interactions energy: -402.401 where: short stacking energy: -149.699 Base-Backbone interact. energy: -0.002 local terms energy: -145.844106 where: bonds (distance) C4'-P energy: -27.647 bonds (distance) P-C4' energy: -20.970 flat angles C4'-P-C4' energy: -28.778 flat angles P-C4'-P energy: -23.064 tors. eta vs tors. theta energy: -45.386 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: 1 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -499.567157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.567157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.240621 (E_RNA) where: Base-Base interactions energy: -380.857 where: short stacking energy: -142.090 Base-Backbone interact. energy: -0.084 local terms energy: -120.299714 where: bonds (distance) C4'-P energy: -15.513 bonds (distance) P-C4' energy: -21.385 flat angles C4'-P-C4' energy: -26.591 flat angles P-C4'-P energy: -17.145 tors. eta vs tors. theta energy: -39.665 Dist. restrs. and SS energy: 1.673 (S_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: 141 Temperature: 1.300000 Total energy: -546.944048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.944048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.551671 (E_RNA) where: Base-Base interactions energy: -397.642 where: short stacking energy: -156.157 Base-Backbone interact. energy: -0.003 local terms energy: -149.906428 where: bonds (distance) C4'-P energy: -25.401 bonds (distance) P-C4' energy: -25.405 flat angles C4'-P-C4' energy: -30.610 flat angles P-C4'-P energy: -19.143 tors. eta vs tors. theta energy: -49.347 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -468.222051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.222051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.965531 (E_RNA) where: Base-Base interactions energy: -346.153 where: short stacking energy: -126.943 Base-Backbone interact. energy: 1.102 local terms energy: -125.914385 where: bonds (distance) C4'-P energy: -14.467 bonds (distance) P-C4' energy: -26.692 flat angles C4'-P-C4' energy: -28.365 flat angles P-C4'-P energy: -17.975 tors. eta vs tors. theta energy: -38.415 Dist. restrs. and SS energy: 2.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -588.966947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.966947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.165080 (E_RNA) where: Base-Base interactions energy: -428.287 where: short stacking energy: -164.684 Base-Backbone interact. energy: -0.284 local terms energy: -160.594179 where: bonds (distance) C4'-P energy: -25.535 bonds (distance) P-C4' energy: -29.712 flat angles C4'-P-C4' energy: -32.891 flat angles P-C4'-P energy: -22.621 tors. eta vs tors. theta energy: -49.835 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: 9 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -586.047586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.047586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.173696 (E_RNA) where: Base-Base interactions energy: -420.855 where: short stacking energy: -157.620 Base-Backbone interact. energy: -0.007 local terms energy: -165.312362 where: bonds (distance) C4'-P energy: -28.275 bonds (distance) P-C4' energy: -30.256 flat angles C4'-P-C4' energy: -31.395 flat angles P-C4'-P energy: -26.260 tors. eta vs tors. theta energy: -49.126 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -577.963628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.963628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.324658 (E_RNA) where: Base-Base interactions energy: -414.728 where: short stacking energy: -154.460 Base-Backbone interact. energy: -0.001 local terms energy: -163.595880 where: bonds (distance) C4'-P energy: -26.796 bonds (distance) P-C4' energy: -34.818 flat angles C4'-P-C4' energy: -27.140 flat angles P-C4'-P energy: -24.707 tors. eta vs tors. theta energy: -50.134 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: 4, replica: 3 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -573.586579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.586579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.033699 (E_RNA) where: Base-Base interactions energy: -417.070 where: short stacking energy: -160.710 Base-Backbone interact. energy: -0.002 local terms energy: -156.962004 where: bonds (distance) C4'-P energy: -25.457 bonds (distance) P-C4' energy: -21.812 flat angles C4'-P-C4' energy: -35.602 flat angles P-C4'-P energy: -23.163 tors. eta vs tors. theta energy: -50.928 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: 8 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -575.619122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.619122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.177292 (E_RNA) where: Base-Base interactions energy: -417.986 where: short stacking energy: -157.034 Base-Backbone interact. energy: -0.048 local terms energy: -158.142824 where: bonds (distance) C4'-P energy: -25.882 bonds (distance) P-C4' energy: -23.390 flat angles C4'-P-C4' energy: -34.266 flat angles P-C4'-P energy: -23.797 tors. eta vs tors. theta energy: -50.808 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: 6, replica: 10 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -568.403819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.403819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.738008 (E_RNA) where: Base-Base interactions energy: -413.392 where: short stacking energy: -159.134 Base-Backbone interact. energy: -0.005 local terms energy: -156.543058 where: bonds (distance) C4'-P energy: -25.457 bonds (distance) P-C4' energy: -29.273 flat angles C4'-P-C4' energy: -33.529 flat angles P-C4'-P energy: -18.998 tors. eta vs tors. theta energy: -49.286 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.202 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -545.147149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.147149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.381220 (E_RNA) where: Base-Base interactions energy: -414.920 where: short stacking energy: -161.661 Base-Backbone interact. energy: -0.003 local terms energy: -130.458373 where: bonds (distance) C4'-P energy: -18.306 bonds (distance) P-C4' energy: -18.243 flat angles C4'-P-C4' energy: -26.978 flat angles P-C4'-P energy: -19.182 tors. eta vs tors. theta energy: -47.749 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: 1 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -499.146969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.146969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.917492 (E_RNA) where: Base-Base interactions energy: -361.418 where: short stacking energy: -139.554 Base-Backbone interact. energy: -0.018 local terms energy: -138.481543 where: bonds (distance) C4'-P energy: -27.653 bonds (distance) P-C4' energy: -29.765 flat angles C4'-P-C4' energy: -24.562 flat angles P-C4'-P energy: -20.214 tors. eta vs tors. theta energy: -36.288 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -479.324566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.324566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.230985 (E_RNA) where: Base-Base interactions energy: -336.740 where: short stacking energy: -120.468 Base-Backbone interact. energy: -1.530 local terms energy: -142.961619 where: bonds (distance) C4'-P energy: -23.292 bonds (distance) P-C4' energy: -30.232 flat angles C4'-P-C4' energy: -30.684 flat angles P-C4'-P energy: -23.269 tors. eta vs tors. theta energy: -35.484 Dist. restrs. and SS energy: 1.906 (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: 2 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -545.092365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.092365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.420559 (E_RNA) where: Base-Base interactions energy: -399.380 where: short stacking energy: -148.421 Base-Backbone interact. energy: -0.002 local terms energy: -146.038169 where: bonds (distance) C4'-P energy: -16.804 bonds (distance) P-C4' energy: -27.876 flat angles C4'-P-C4' energy: -29.914 flat angles P-C4'-P energy: -22.455 tors. eta vs tors. theta energy: -48.989 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: 6 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -592.212280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.212280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.335414 (E_RNA) where: Base-Base interactions energy: -425.920 where: short stacking energy: -158.637 Base-Backbone interact. energy: -0.002 local terms energy: -166.412940 where: bonds (distance) C4'-P energy: -25.683 bonds (distance) P-C4' energy: -32.747 flat angles C4'-P-C4' energy: -35.181 flat angles P-C4'-P energy: -23.027 tors. eta vs tors. theta energy: -49.775 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: 2, replica: 7 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -577.612780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.612780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.916600 (E_RNA) where: Base-Base interactions energy: -424.029 where: short stacking energy: -163.167 Base-Backbone interact. energy: -0.002 local terms energy: -153.886510 where: bonds (distance) C4'-P energy: -26.875 bonds (distance) P-C4' energy: -22.999 flat angles C4'-P-C4' energy: -31.876 flat angles P-C4'-P energy: -22.159 tors. eta vs tors. theta energy: -49.978 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: 9 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -582.622879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.622879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.726941 (E_RNA) where: Base-Base interactions energy: -415.435 where: short stacking energy: -154.277 Base-Backbone interact. energy: -0.004 local terms energy: -167.288452 where: bonds (distance) C4'-P energy: -30.047 bonds (distance) P-C4' energy: -31.321 flat angles C4'-P-C4' energy: -32.814 flat angles P-C4'-P energy: -23.978 tors. eta vs tors. theta energy: -49.128 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: 8 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -572.989368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.989368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.127142 (E_RNA) where: Base-Base interactions energy: -418.012 where: short stacking energy: -163.560 Base-Backbone interact. energy: -0.011 local terms energy: -155.335189 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -22.919 flat angles C4'-P-C4' energy: -30.173 flat angles P-C4'-P energy: -25.678 tors. eta vs tors. theta energy: -50.508 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -567.454958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.454958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.894828 (E_RNA) where: Base-Base interactions energy: -413.718 where: short stacking energy: -162.072 Base-Backbone interact. energy: -0.002 local terms energy: -154.174718 where: bonds (distance) C4'-P energy: -23.148 bonds (distance) P-C4' energy: -29.129 flat angles C4'-P-C4' energy: -28.647 flat angles P-C4'-P energy: -24.804 tors. eta vs tors. theta energy: -48.447 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -554.457729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.457729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.822464 (E_RNA) where: Base-Base interactions energy: -387.656 where: short stacking energy: -141.574 Base-Backbone interact. energy: -0.260 local terms energy: -166.906354 where: bonds (distance) C4'-P energy: -31.317 bonds (distance) P-C4' energy: -27.347 flat angles C4'-P-C4' energy: -33.286 flat angles P-C4'-P energy: -25.683 tors. eta vs tors. theta energy: -49.274 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: 7, replica: 10 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -550.415478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.415478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.050343 (E_RNA) where: Base-Base interactions energy: -397.513 where: short stacking energy: -151.756 Base-Backbone interact. energy: -0.004 local terms energy: -153.533271 where: bonds (distance) C4'-P energy: -25.580 bonds (distance) P-C4' energy: -24.180 flat angles C4'-P-C4' energy: -28.914 flat angles P-C4'-P energy: -24.157 tors. eta vs tors. theta energy: -50.704 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: 143 Temperature: 1.250000 Total energy: -498.470586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.470586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.235402 (E_RNA) where: Base-Base interactions energy: -371.390 where: short stacking energy: -135.856 Base-Backbone interact. energy: 0.838 local terms energy: -129.766031 where: bonds (distance) C4'-P energy: -15.996 bonds (distance) P-C4' energy: -25.208 flat angles C4'-P-C4' energy: -30.111 flat angles P-C4'-P energy: -18.235 tors. eta vs tors. theta energy: -40.215 Dist. restrs. and SS energy: 1.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -483.339547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.339547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.981770 (E_RNA) where: Base-Base interactions energy: -362.136 where: short stacking energy: -129.260 Base-Backbone interact. energy: -0.264 local terms energy: -121.581610 where: bonds (distance) C4'-P energy: -25.344 bonds (distance) P-C4' energy: -22.168 flat angles C4'-P-C4' energy: -20.829 flat angles P-C4'-P energy: -18.654 tors. eta vs tors. theta energy: -34.586 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -521.932818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.932818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.410444 (E_RNA) where: Base-Base interactions energy: -391.771 where: short stacking energy: -152.407 Base-Backbone interact. energy: -0.010 local terms energy: -130.629667 where: bonds (distance) C4'-P energy: -17.591 bonds (distance) P-C4' energy: -16.849 flat angles C4'-P-C4' energy: -27.957 flat angles P-C4'-P energy: -17.855 tors. eta vs tors. theta energy: -50.378 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -595.407245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.407245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.695776 (E_RNA) where: Base-Base interactions energy: -430.185 where: short stacking energy: -166.553 Base-Backbone interact. energy: -0.003 local terms energy: -165.508484 where: bonds (distance) C4'-P energy: -24.512 bonds (distance) P-C4' energy: -30.352 flat angles C4'-P-C4' energy: -33.057 flat angles P-C4'-P energy: -26.192 tors. eta vs tors. theta energy: -51.396 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: 2, replica: 7 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -577.776024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.776024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.973285 (E_RNA) where: Base-Base interactions energy: -419.061 where: short stacking energy: -163.836 Base-Backbone interact. energy: -0.002 local terms energy: -158.910468 where: bonds (distance) C4'-P energy: -27.991 bonds (distance) P-C4' energy: -29.048 flat angles C4'-P-C4' energy: -32.194 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -51.201 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: 3, replica: 8 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -583.595357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.595357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.005864 (E_RNA) where: Base-Base interactions energy: -424.398 where: short stacking energy: -162.451 Base-Backbone interact. energy: -0.000 local terms energy: -161.784133 where: bonds (distance) C4'-P energy: -20.608 bonds (distance) P-C4' energy: -30.012 flat angles C4'-P-C4' energy: -34.189 flat angles P-C4'-P energy: -24.609 tors. eta vs tors. theta energy: -52.366 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.177 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -578.809190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.809190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.938786 (E_RNA) where: Base-Base interactions energy: -424.572 where: short stacking energy: -161.688 Base-Backbone interact. energy: -0.000 local terms energy: -154.366315 where: bonds (distance) C4'-P energy: -25.576 bonds (distance) P-C4' energy: -26.580 flat angles C4'-P-C4' energy: -30.177 flat angles P-C4'-P energy: -22.769 tors. eta vs tors. theta energy: -49.265 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: 5, replica: 3 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -563.335166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.335166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.617027 (E_RNA) where: Base-Base interactions energy: -411.552 where: short stacking energy: -154.094 Base-Backbone interact. energy: -0.001 local terms energy: -152.064162 where: bonds (distance) C4'-P energy: -27.211 bonds (distance) P-C4' energy: -30.839 flat angles C4'-P-C4' energy: -28.505 flat angles P-C4'-P energy: -17.001 tors. eta vs tors. theta energy: -48.508 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -555.196987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.196987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.413514 (E_RNA) where: Base-Base interactions energy: -402.233 where: short stacking energy: -151.465 Base-Backbone interact. energy: -0.245 local terms energy: -152.935486 where: bonds (distance) C4'-P energy: -23.581 bonds (distance) P-C4' energy: -27.933 flat angles C4'-P-C4' energy: -32.300 flat angles P-C4'-P energy: -20.585 tors. eta vs tors. theta energy: -48.537 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -553.569761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.569761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.834735 (E_RNA) where: Base-Base interactions energy: -411.646 where: short stacking energy: -160.423 Base-Backbone interact. energy: -0.001 local terms energy: -144.146668 where: bonds (distance) C4'-P energy: -22.186 bonds (distance) P-C4' energy: -22.709 flat angles C4'-P-C4' energy: -32.501 flat angles P-C4'-P energy: -18.202 tors. eta vs tors. theta energy: -48.549 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.960 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -506.844040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.844040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.986618 (E_RNA) where: Base-Base interactions energy: -364.946 where: short stacking energy: -134.232 Base-Backbone interact. energy: -1.049 local terms energy: -143.991473 where: bonds (distance) C4'-P energy: -25.135 bonds (distance) P-C4' energy: -29.667 flat angles C4'-P-C4' energy: -30.394 flat angles P-C4'-P energy: -17.187 tors. eta vs tors. theta energy: -41.608 Dist. restrs. and SS energy: 3.143 (S_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: -541.057374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.057374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.694551 (E_RNA) where: Base-Base interactions energy: -396.685 where: short stacking energy: -150.945 Base-Backbone interact. energy: -0.005 local terms energy: -145.004072 where: bonds (distance) C4'-P energy: -21.744 bonds (distance) P-C4' energy: -19.686 flat angles C4'-P-C4' energy: -32.537 flat angles P-C4'-P energy: -22.413 tors. eta vs tors. theta energy: -48.625 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: 4 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -473.822544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.822544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.871692 (E_RNA) where: Base-Base interactions energy: -363.479 where: short stacking energy: -129.162 Base-Backbone interact. energy: 0.222 local terms energy: -111.614836 where: bonds (distance) C4'-P energy: -21.141 bonds (distance) P-C4' energy: -13.919 flat angles C4'-P-C4' energy: -26.052 flat angles P-C4'-P energy: -16.301 tors. eta vs tors. theta energy: -34.202 Dist. restrs. and SS energy: 1.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -582.008402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.008402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.107970 (E_RNA) where: Base-Base interactions energy: -420.270 where: short stacking energy: -159.315 Base-Backbone interact. energy: -0.001 local terms energy: -161.837573 where: bonds (distance) C4'-P energy: -27.162 bonds (distance) P-C4' energy: -29.811 flat angles C4'-P-C4' energy: -32.493 flat angles P-C4'-P energy: -21.459 tors. eta vs tors. theta energy: -50.913 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: 8 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -578.785651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.785651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.887740 (E_RNA) where: Base-Base interactions energy: -415.502 where: short stacking energy: -160.190 Base-Backbone interact. energy: -0.002 local terms energy: -163.383714 where: bonds (distance) C4'-P energy: -28.250 bonds (distance) P-C4' energy: -29.490 flat angles C4'-P-C4' energy: -34.018 flat angles P-C4'-P energy: -23.136 tors. eta vs tors. theta energy: -48.489 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: 7 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -577.275731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.275731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.792612 (E_RNA) where: Base-Base interactions energy: -417.048 where: short stacking energy: -166.265 Base-Backbone interact. energy: -0.003 local terms energy: -160.742296 where: bonds (distance) C4'-P energy: -24.483 bonds (distance) P-C4' energy: -28.781 flat angles C4'-P-C4' energy: -33.884 flat angles P-C4'-P energy: -25.041 tors. eta vs tors. theta energy: -48.554 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: 3 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -581.546045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.546045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.716770 (E_RNA) where: Base-Base interactions energy: -424.653 where: short stacking energy: -161.595 Base-Backbone interact. energy: 1.201 local terms energy: -158.265370 where: bonds (distance) C4'-P energy: -28.007 bonds (distance) P-C4' energy: -21.972 flat angles C4'-P-C4' energy: -31.600 flat angles P-C4'-P energy: -25.819 tors. eta vs tors. theta energy: -50.868 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: 5, replica: 9 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -578.683645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.683645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.088065 (E_RNA) where: Base-Base interactions energy: -415.599 where: short stacking energy: -155.737 Base-Backbone interact. energy: -0.000 local terms energy: -163.488421 where: bonds (distance) C4'-P energy: -26.589 bonds (distance) P-C4' energy: -24.690 flat angles C4'-P-C4' energy: -35.473 flat angles P-C4'-P energy: -27.243 tors. eta vs tors. theta energy: -49.494 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: 145 Temperature: 1.150000 Total energy: -564.401000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.401000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.874193 (E_RNA) where: Base-Base interactions energy: -407.931 where: short stacking energy: -158.862 Base-Backbone interact. energy: -0.000 local terms energy: -156.943168 where: bonds (distance) C4'-P energy: -25.730 bonds (distance) P-C4' energy: -29.732 flat angles C4'-P-C4' energy: -29.687 flat angles P-C4'-P energy: -25.430 tors. eta vs tors. theta energy: -46.364 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: 10 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -552.879066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.879066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.426655 (E_RNA) where: Base-Base interactions energy: -404.247 where: short stacking energy: -162.109 Base-Backbone interact. energy: -0.170 local terms energy: -150.048902 where: bonds (distance) C4'-P energy: -27.453 bonds (distance) P-C4' energy: -25.899 flat angles C4'-P-C4' energy: -26.942 flat angles P-C4'-P energy: -20.216 tors. eta vs tors. theta energy: -49.539 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.040 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -548.485157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.485157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.899620 (E_RNA) where: Base-Base interactions energy: -404.400 where: short stacking energy: -155.843 Base-Backbone interact. energy: -0.001 local terms energy: -144.498279 where: bonds (distance) C4'-P energy: -20.177 bonds (distance) P-C4' energy: -20.433 flat angles C4'-P-C4' energy: -33.370 flat angles P-C4'-P energy: -21.636 tors. eta vs tors. theta energy: -48.882 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: 9, replica: 1 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -481.200275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.200275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.333879 (E_RNA) where: Base-Base interactions energy: -350.959 where: short stacking energy: -122.941 Base-Backbone interact. energy: 2.920 local terms energy: -135.264604 where: bonds (distance) C4'-P energy: -26.493 bonds (distance) P-C4' energy: -23.574 flat angles C4'-P-C4' energy: -27.787 flat angles P-C4'-P energy: -16.811 tors. eta vs tors. theta energy: -40.600 Dist. restrs. and SS energy: 1.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.970 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -490.985815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.985815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.632594 (E_RNA) where: Base-Base interactions energy: -365.615 where: short stacking energy: -132.433 Base-Backbone interact. energy: 0.452 local terms energy: -126.469782 where: bonds (distance) C4'-P energy: -20.786 bonds (distance) P-C4' energy: -27.530 flat angles C4'-P-C4' energy: -22.808 flat angles P-C4'-P energy: -19.133 tors. eta vs tors. theta energy: -36.212 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -586.855681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.855681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.998655 (E_RNA) where: Base-Base interactions energy: -430.131 where: short stacking energy: -166.617 Base-Backbone interact. energy: -0.004 local terms energy: -156.863282 where: bonds (distance) C4'-P energy: -21.784 bonds (distance) P-C4' energy: -30.400 flat angles C4'-P-C4' energy: -28.830 flat angles P-C4'-P energy: -27.603 tors. eta vs tors. theta energy: -48.246 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: 6 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -579.631220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.631220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.718756 (E_RNA) where: Base-Base interactions energy: -420.928 where: short stacking energy: -161.119 Base-Backbone interact. energy: -0.320 local terms energy: -158.470416 where: bonds (distance) C4'-P energy: -21.498 bonds (distance) P-C4' energy: -28.608 flat angles C4'-P-C4' energy: -35.286 flat angles P-C4'-P energy: -23.886 tors. eta vs tors. theta energy: -49.192 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: 3, replica: 7 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -576.075454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.075454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.155214 (E_RNA) where: Base-Base interactions energy: -423.726 where: short stacking energy: -166.094 Base-Backbone interact. energy: -0.001 local terms energy: -152.427858 where: bonds (distance) C4'-P energy: -30.082 bonds (distance) P-C4' energy: -22.081 flat angles C4'-P-C4' energy: -27.624 flat angles P-C4'-P energy: -23.520 tors. eta vs tors. theta energy: -49.122 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: 4, replica: 3 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -572.180951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.180951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.543784 (E_RNA) where: Base-Base interactions energy: -416.306 where: short stacking energy: -160.991 Base-Backbone interact. energy: -0.003 local terms energy: -156.234728 where: bonds (distance) C4'-P energy: -26.161 bonds (distance) P-C4' energy: -27.129 flat angles C4'-P-C4' energy: -27.313 flat angles P-C4'-P energy: -24.184 tors. eta vs tors. theta energy: -51.449 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: 5, replica: 9 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -571.388445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.388445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.486964 (E_RNA) where: Base-Base interactions energy: -413.252 where: short stacking energy: -161.248 Base-Backbone interact. energy: -0.000 local terms energy: -158.234768 where: bonds (distance) C4'-P energy: -21.890 bonds (distance) P-C4' energy: -25.060 flat angles C4'-P-C4' energy: -34.422 flat angles P-C4'-P energy: -25.303 tors. eta vs tors. theta energy: -51.559 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: 6, replica: 5 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -553.135151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.135151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.355257 (E_RNA) where: Base-Base interactions energy: -399.175 where: short stacking energy: -156.889 Base-Backbone interact. energy: -0.001 local terms energy: -154.179085 where: bonds (distance) C4'-P energy: -24.053 bonds (distance) P-C4' energy: -31.611 flat angles C4'-P-C4' energy: -32.107 flat angles P-C4'-P energy: -16.714 tors. eta vs tors. theta energy: -49.693 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: 7, replica: 2 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -546.645331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.645331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.911315 (E_RNA) where: Base-Base interactions energy: -406.718 where: short stacking energy: -155.008 Base-Backbone interact. energy: -0.137 local terms energy: -140.224369 where: bonds (distance) C4'-P energy: -22.243 bonds (distance) P-C4' energy: -17.899 flat angles C4'-P-C4' energy: -32.084 flat angles P-C4'-P energy: -19.216 tors. eta vs tors. theta energy: -48.783 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.168 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -548.525838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.525838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.829630 (E_RNA) where: Base-Base interactions energy: -401.589 where: short stacking energy: -147.125 Base-Backbone interact. energy: -0.001 local terms energy: -147.239619 where: bonds (distance) C4'-P energy: -25.997 bonds (distance) P-C4' energy: -19.810 flat angles C4'-P-C4' energy: -29.446 flat angles P-C4'-P energy: -24.640 tors. eta vs tors. theta energy: -47.347 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: 146 Temperature: 1.300000 Total energy: -470.958800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.958800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.274424 (E_RNA) where: Base-Base interactions energy: -340.974 where: short stacking energy: -123.226 Base-Backbone interact. energy: -0.089 local terms energy: -133.210987 where: bonds (distance) C4'-P energy: -21.319 bonds (distance) P-C4' energy: -26.622 flat angles C4'-P-C4' energy: -27.583 flat angles P-C4'-P energy: -18.018 tors. eta vs tors. theta energy: -39.668 Dist. restrs. and SS energy: 3.316 (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: 4 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -458.466835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.466835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.629486 (E_RNA) where: Base-Base interactions energy: -342.798 where: short stacking energy: -129.661 Base-Backbone interact. energy: -0.370 local terms energy: -118.461249 where: bonds (distance) C4'-P energy: -15.647 bonds (distance) P-C4' energy: -28.810 flat angles C4'-P-C4' energy: -19.598 flat angles P-C4'-P energy: -17.150 tors. eta vs tors. theta energy: -37.257 Dist. restrs. and SS energy: 3.163 (S_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: 147 Temperature: 0.900000 Total energy: -587.168429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.168429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.453206 (E_RNA) where: Base-Base interactions energy: -423.902 where: short stacking energy: -162.011 Base-Backbone interact. energy: -0.000 local terms energy: -163.550489 where: bonds (distance) C4'-P energy: -30.872 bonds (distance) P-C4' energy: -28.697 flat angles C4'-P-C4' energy: -30.228 flat angles P-C4'-P energy: -23.137 tors. eta vs tors. theta energy: -50.616 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -584.300901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.300901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.755782 (E_RNA) where: Base-Base interactions energy: -419.220 where: short stacking energy: -161.226 Base-Backbone interact. energy: 0.290 local terms energy: -165.825003 where: bonds (distance) C4'-P energy: -24.671 bonds (distance) P-C4' energy: -33.877 flat angles C4'-P-C4' energy: -31.352 flat angles P-C4'-P energy: -25.526 tors. eta vs tors. theta energy: -50.400 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: 3, replica: 7 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -576.330664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.330664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.659609 (E_RNA) where: Base-Base interactions energy: -417.330 where: short stacking energy: -157.302 Base-Backbone interact. energy: -0.010 local terms energy: -159.319648 where: bonds (distance) C4'-P energy: -27.241 bonds (distance) P-C4' energy: -30.561 flat angles C4'-P-C4' energy: -24.523 flat angles P-C4'-P energy: -25.940 tors. eta vs tors. theta energy: -51.054 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -581.161635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.161635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.526809 (E_RNA) where: Base-Base interactions energy: -414.983 where: short stacking energy: -160.035 Base-Backbone interact. energy: -0.016 local terms energy: -166.526936 where: bonds (distance) C4'-P energy: -27.745 bonds (distance) P-C4' energy: -30.932 flat angles C4'-P-C4' energy: -32.027 flat angles P-C4'-P energy: -24.457 tors. eta vs tors. theta energy: -51.366 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: 5, replica: 3 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -570.886733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.886733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.260404 (E_RNA) where: Base-Base interactions energy: -420.635 where: short stacking energy: -159.285 Base-Backbone interact. energy: -0.122 local terms energy: -150.503884 where: bonds (distance) C4'-P energy: -24.572 bonds (distance) P-C4' energy: -23.473 flat angles C4'-P-C4' energy: -30.027 flat angles P-C4'-P energy: -22.674 tors. eta vs tors. theta energy: -49.757 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: 147 Temperature: 1.150000 Total energy: -561.304486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.304486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.593033 (E_RNA) where: Base-Base interactions energy: -403.658 where: short stacking energy: -160.134 Base-Backbone interact. energy: 1.320 local terms energy: -159.255709 where: bonds (distance) C4'-P energy: -28.123 bonds (distance) P-C4' energy: -27.706 flat angles C4'-P-C4' energy: -28.647 flat angles P-C4'-P energy: -25.105 tors. eta vs tors. theta energy: -49.675 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -549.496033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.496033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.726719 (E_RNA) where: Base-Base interactions energy: -400.358 where: short stacking energy: -156.879 Base-Backbone interact. energy: -0.000 local terms energy: -149.368205 where: bonds (distance) C4'-P energy: -25.192 bonds (distance) P-C4' energy: -25.874 flat angles C4'-P-C4' energy: -27.650 flat angles P-C4'-P energy: -23.221 tors. eta vs tors. theta energy: -47.430 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: 10 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -550.928701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.928701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.063372 (E_RNA) where: Base-Base interactions energy: -406.924 where: short stacking energy: -155.852 Base-Backbone interact. energy: -0.041 local terms energy: -144.434820 where: bonds (distance) C4'-P energy: -20.049 bonds (distance) P-C4' energy: -18.742 flat angles C4'-P-C4' energy: -34.280 flat angles P-C4'-P energy: -21.517 tors. eta vs tors. theta energy: -49.847 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.337 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -456.461875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.461875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.061617 (E_RNA) where: Base-Base interactions energy: -332.846 where: short stacking energy: -127.612 Base-Backbone interact. energy: -0.134 local terms energy: -127.082030 where: bonds (distance) C4'-P energy: -23.638 bonds (distance) P-C4' energy: -15.509 flat angles C4'-P-C4' energy: -30.660 flat angles P-C4'-P energy: -14.704 tors. eta vs tors. theta energy: -42.571 Dist. restrs. and SS energy: 3.600 (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: 4 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -462.853541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.853541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.109910 (E_RNA) where: Base-Base interactions energy: -355.282 where: short stacking energy: -124.980 Base-Backbone interact. energy: 0.638 local terms energy: -108.466162 where: bonds (distance) C4'-P energy: -11.749 bonds (distance) P-C4' energy: -16.262 flat angles C4'-P-C4' energy: -29.175 flat angles P-C4'-P energy: -13.214 tors. eta vs tors. theta energy: -38.065 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: 1, replica: 8 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -587.251888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.251888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.549623 (E_RNA) where: Base-Base interactions energy: -425.285 where: short stacking energy: -163.140 Base-Backbone interact. energy: -0.001 local terms energy: -162.263712 where: bonds (distance) C4'-P energy: -28.158 bonds (distance) P-C4' energy: -28.759 flat angles C4'-P-C4' energy: -32.675 flat angles P-C4'-P energy: -23.243 tors. eta vs tors. theta energy: -49.428 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -584.332685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.332685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.743270 (E_RNA) where: Base-Base interactions energy: -414.885 where: short stacking energy: -156.776 Base-Backbone interact. energy: -0.003 local terms energy: -169.854574 where: bonds (distance) C4'-P energy: -24.910 bonds (distance) P-C4' energy: -29.757 flat angles C4'-P-C4' energy: -34.417 flat angles P-C4'-P energy: -29.379 tors. eta vs tors. theta energy: -51.391 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: 3, replica: 7 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -580.752281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.752281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.897312 (E_RNA) where: Base-Base interactions energy: -428.629 where: short stacking energy: -167.367 Base-Backbone interact. energy: -0.575 local terms energy: -151.692871 where: bonds (distance) C4'-P energy: -25.531 bonds (distance) P-C4' energy: -27.073 flat angles C4'-P-C4' energy: -27.449 flat angles P-C4'-P energy: -20.840 tors. eta vs tors. theta energy: -50.801 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: 9 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -568.883230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.883230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.504956 (E_RNA) where: Base-Base interactions energy: -415.071 where: short stacking energy: -157.972 Base-Backbone interact. energy: -0.125 local terms energy: -154.308644 where: bonds (distance) C4'-P energy: -22.008 bonds (distance) P-C4' energy: -27.986 flat angles C4'-P-C4' energy: -33.059 flat angles P-C4'-P energy: -23.013 tors. eta vs tors. theta energy: -48.244 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: 5, replica: 3 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -562.704478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.704478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.835856 (E_RNA) where: Base-Base interactions energy: -413.953 where: short stacking energy: -155.448 Base-Backbone interact. energy: -0.001 local terms energy: -148.881974 where: bonds (distance) C4'-P energy: -18.084 bonds (distance) P-C4' energy: -19.879 flat angles C4'-P-C4' energy: -33.272 flat angles P-C4'-P energy: -25.881 tors. eta vs tors. theta energy: -51.765 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -565.467984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.467984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.788782 (E_RNA) where: Base-Base interactions energy: -414.797 where: short stacking energy: -158.124 Base-Backbone interact. energy: -0.001 local terms energy: -151.313249 where: bonds (distance) C4'-P energy: -25.367 bonds (distance) P-C4' energy: -25.943 flat angles C4'-P-C4' energy: -25.903 flat angles P-C4'-P energy: -24.002 tors. eta vs tors. theta energy: -50.097 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.322 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -553.364041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.364041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.812155 (E_RNA) where: Base-Base interactions energy: -406.764 where: short stacking energy: -159.243 Base-Backbone interact. energy: -0.001 local terms energy: -147.046821 where: bonds (distance) C4'-P energy: -19.189 bonds (distance) P-C4' energy: -25.622 flat angles C4'-P-C4' energy: -30.690 flat angles P-C4'-P energy: -21.653 tors. eta vs tors. theta energy: -49.893 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: 8, replica: 5 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -542.272680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.272680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.773810 (E_RNA) where: Base-Base interactions energy: -393.269 where: short stacking energy: -147.787 Base-Backbone interact. energy: -0.002 local terms energy: -149.502349 where: bonds (distance) C4'-P energy: -23.500 bonds (distance) P-C4' energy: -28.679 flat angles C4'-P-C4' energy: -29.018 flat angles P-C4'-P energy: -21.808 tors. eta vs tors. theta energy: -46.498 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: 4 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -474.840269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.840269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.080067 (E_RNA) where: Base-Base interactions energy: -350.638 where: short stacking energy: -130.257 Base-Backbone interact. energy: 0.680 local terms energy: -126.121769 where: bonds (distance) C4'-P energy: -20.877 bonds (distance) P-C4' energy: -24.647 flat angles C4'-P-C4' energy: -21.444 flat angles P-C4'-P energy: -19.362 tors. eta vs tors. theta energy: -39.792 Dist. restrs. and SS energy: 1.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -493.343404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.343404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.454173 (E_RNA) where: Base-Base interactions energy: -368.107 where: short stacking energy: -141.560 Base-Backbone interact. energy: 0.913 local terms energy: -129.259519 where: bonds (distance) C4'-P energy: -18.582 bonds (distance) P-C4' energy: -27.727 flat angles C4'-P-C4' energy: -21.554 flat angles P-C4'-P energy: -16.556 tors. eta vs tors. theta energy: -44.841 Dist. restrs. and SS energy: 3.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -604.435077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.435077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.574471 (E_RNA) where: Base-Base interactions energy: -429.859 where: short stacking energy: -166.020 Base-Backbone interact. energy: -0.000 local terms energy: -174.951180 where: bonds (distance) C4'-P energy: -28.384 bonds (distance) P-C4' energy: -32.492 flat angles C4'-P-C4' energy: -37.183 flat angles P-C4'-P energy: -25.229 tors. eta vs tors. theta energy: -51.663 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -590.976185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.976185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.110998 (E_RNA) where: Base-Base interactions energy: -428.043 where: short stacking energy: -162.716 Base-Backbone interact. energy: -0.001 local terms energy: -163.066655 where: bonds (distance) C4'-P energy: -27.553 bonds (distance) P-C4' energy: -28.012 flat angles C4'-P-C4' energy: -31.869 flat angles P-C4'-P energy: -25.628 tors. eta vs tors. theta energy: -50.004 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: 6 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -589.481968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.481968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.831059 (E_RNA) where: Base-Base interactions energy: -426.737 where: short stacking energy: -161.601 Base-Backbone interact. energy: -0.002 local terms energy: -163.092059 where: bonds (distance) C4'-P energy: -28.851 bonds (distance) P-C4' energy: -28.536 flat angles C4'-P-C4' energy: -29.797 flat angles P-C4'-P energy: -24.393 tors. eta vs tors. theta energy: -51.515 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: 4, replica: 3 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -569.246224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.246224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.634053 (E_RNA) where: Base-Base interactions energy: -408.601 where: short stacking energy: -157.265 Base-Backbone interact. energy: -0.215 local terms energy: -160.818052 where: bonds (distance) C4'-P energy: -27.749 bonds (distance) P-C4' energy: -28.371 flat angles C4'-P-C4' energy: -33.250 flat angles P-C4'-P energy: -20.028 tors. eta vs tors. theta energy: -51.419 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: 5, replica: 9 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -565.618892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.618892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.937422 (E_RNA) where: Base-Base interactions energy: -413.605 where: short stacking energy: -155.515 Base-Backbone interact. energy: 0.192 local terms energy: -152.524638 where: bonds (distance) C4'-P energy: -23.851 bonds (distance) P-C4' energy: -29.274 flat angles C4'-P-C4' energy: -30.124 flat angles P-C4'-P energy: -21.454 tors. eta vs tors. theta energy: -47.822 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: 2 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -563.166201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.166201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.612548 (E_RNA) where: Base-Base interactions energy: -416.313 where: short stacking energy: -160.812 Base-Backbone interact. energy: -0.001 local terms energy: -147.339735 where: bonds (distance) C4'-P energy: -21.124 bonds (distance) P-C4' energy: -22.040 flat angles C4'-P-C4' energy: -30.674 flat angles P-C4'-P energy: -24.120 tors. eta vs tors. theta energy: -49.380 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -550.691816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.691816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.070468 (E_RNA) where: Base-Base interactions energy: -406.052 where: short stacking energy: -151.839 Base-Backbone interact. energy: -0.000 local terms energy: -145.017913 where: bonds (distance) C4'-P energy: -21.192 bonds (distance) P-C4' energy: -26.662 flat angles C4'-P-C4' energy: -27.080 flat angles P-C4'-P energy: -22.512 tors. eta vs tors. theta energy: -47.573 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -540.681250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.681250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.932974 (E_RNA) where: Base-Base interactions energy: -399.118 where: short stacking energy: -151.209 Base-Backbone interact. energy: -0.128 local terms energy: -141.686892 where: bonds (distance) C4'-P energy: -22.377 bonds (distance) P-C4' energy: -17.022 flat angles C4'-P-C4' energy: -32.383 flat angles P-C4'-P energy: -19.062 tors. eta vs tors. theta energy: -50.843 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: 4 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -491.096431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.096431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.281874 (E_RNA) where: Base-Base interactions energy: -361.575 where: short stacking energy: -139.538 Base-Backbone interact. energy: -0.296 local terms energy: -132.410933 where: bonds (distance) C4'-P energy: -25.233 bonds (distance) P-C4' energy: -15.899 flat angles C4'-P-C4' energy: -32.350 flat angles P-C4'-P energy: -21.053 tors. eta vs tors. theta energy: -37.876 Dist. restrs. and SS energy: 3.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -526.053230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.053230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.551606 (E_RNA) where: Base-Base interactions energy: -393.789 where: short stacking energy: -148.954 Base-Backbone interact. energy: -0.008 local terms energy: -132.754676 where: bonds (distance) C4'-P energy: -19.747 bonds (distance) P-C4' energy: -23.238 flat angles C4'-P-C4' energy: -23.960 flat angles P-C4'-P energy: -19.929 tors. eta vs tors. theta energy: -45.881 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: 7 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -593.789314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.789314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.250498 (E_RNA) where: Base-Base interactions energy: -427.189 where: short stacking energy: -166.789 Base-Backbone interact. energy: -0.000 local terms energy: -167.061329 where: bonds (distance) C4'-P energy: -26.599 bonds (distance) P-C4' energy: -29.412 flat angles C4'-P-C4' energy: -34.359 flat angles P-C4'-P energy: -24.893 tors. eta vs tors. theta energy: -51.797 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -583.369735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.369735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.595317 (E_RNA) where: Base-Base interactions energy: -421.538 where: short stacking energy: -160.434 Base-Backbone interact. energy: -0.003 local terms energy: -162.269538 where: bonds (distance) C4'-P energy: -27.796 bonds (distance) P-C4' energy: -32.530 flat angles C4'-P-C4' energy: -28.925 flat angles P-C4'-P energy: -21.649 tors. eta vs tors. theta energy: -51.369 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.215 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -581.033206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.033206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.227414 (E_RNA) where: Base-Base interactions energy: -419.379 where: short stacking energy: -160.963 Base-Backbone interact. energy: -0.001 local terms energy: -161.847917 where: bonds (distance) C4'-P energy: -27.445 bonds (distance) P-C4' energy: -27.583 flat angles C4'-P-C4' energy: -33.675 flat angles P-C4'-P energy: -21.554 tors. eta vs tors. theta energy: -51.591 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: 4, replica: 6 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -570.748873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.748873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.116384 (E_RNA) where: Base-Base interactions energy: -420.098 where: short stacking energy: -157.132 Base-Backbone interact. energy: -0.005 local terms energy: -151.013210 where: bonds (distance) C4'-P energy: -26.321 bonds (distance) P-C4' energy: -32.357 flat angles C4'-P-C4' energy: -27.993 flat angles P-C4'-P energy: -15.147 tors. eta vs tors. theta energy: -49.195 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -566.532621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.532621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.608766 (E_RNA) where: Base-Base interactions energy: -414.701 where: short stacking energy: -158.692 Base-Backbone interact. energy: -0.002 local terms energy: -151.906331 where: bonds (distance) C4'-P energy: -23.782 bonds (distance) P-C4' energy: -25.388 flat angles C4'-P-C4' energy: -32.096 flat angles P-C4'-P energy: -21.792 tors. eta vs tors. theta energy: -48.849 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: 2 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -556.330258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.330258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.730895 (E_RNA) where: Base-Base interactions energy: -409.011 where: short stacking energy: -159.895 Base-Backbone interact. energy: -0.005 local terms energy: -147.862982 where: bonds (distance) C4'-P energy: -21.193 bonds (distance) P-C4' energy: -25.558 flat angles C4'-P-C4' energy: -30.273 flat angles P-C4'-P energy: -22.196 tors. eta vs tors. theta energy: -48.643 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -544.093212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.093212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.586493 (E_RNA) where: Base-Base interactions energy: -398.522 where: short stacking energy: -150.426 Base-Backbone interact. energy: -0.126 local terms energy: -145.938488 where: bonds (distance) C4'-P energy: -22.646 bonds (distance) P-C4' energy: -28.005 flat angles C4'-P-C4' energy: -25.213 flat angles P-C4'-P energy: -25.433 tors. eta vs tors. theta energy: -44.641 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -560.181001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.181001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.466609 (E_RNA) where: Base-Base interactions energy: -406.816 where: short stacking energy: -158.639 Base-Backbone interact. energy: -0.001 local terms energy: -154.095680 where: bonds (distance) C4'-P energy: -20.013 bonds (distance) P-C4' energy: -28.852 flat angles C4'-P-C4' energy: -31.307 flat angles P-C4'-P energy: -22.694 tors. eta vs tors. theta energy: -51.230 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.446 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -529.840874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.840874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.138514 (E_RNA) where: Base-Base interactions energy: -391.779 where: short stacking energy: -150.854 Base-Backbone interact. energy: -0.295 local terms energy: -139.191668 where: bonds (distance) C4'-P energy: -21.383 bonds (distance) P-C4' energy: -24.527 flat angles C4'-P-C4' energy: -25.423 flat angles P-C4'-P energy: -19.805 tors. eta vs tors. theta energy: -48.055 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.128 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -468.252424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.252424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.446024 (E_RNA) where: Base-Base interactions energy: -351.063 where: short stacking energy: -131.348 Base-Backbone interact. energy: 1.072 local terms energy: -122.455053 where: bonds (distance) C4'-P energy: -19.768 bonds (distance) P-C4' energy: -20.823 flat angles C4'-P-C4' energy: -27.299 flat angles P-C4'-P energy: -19.306 tors. eta vs tors. theta energy: -35.258 Dist. restrs. and SS energy: 4.194 (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: 7 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -591.071575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.071575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.331292 (E_RNA) where: Base-Base interactions energy: -430.399 where: short stacking energy: -168.264 Base-Backbone interact. energy: 1.035 local terms energy: -161.967012 where: bonds (distance) C4'-P energy: -25.825 bonds (distance) P-C4' energy: -32.667 flat angles C4'-P-C4' energy: -31.733 flat angles P-C4'-P energy: -18.559 tors. eta vs tors. theta energy: -53.183 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: 3 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -582.664402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.664402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.263622 (E_RNA) where: Base-Base interactions energy: -418.468 where: short stacking energy: -164.246 Base-Backbone interact. energy: -0.005 local terms energy: -164.790102 where: bonds (distance) C4'-P energy: -25.855 bonds (distance) P-C4' energy: -35.949 flat angles C4'-P-C4' energy: -30.014 flat angles P-C4'-P energy: -22.758 tors. eta vs tors. theta energy: -50.214 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -585.496062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.496062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.675001 (E_RNA) where: Base-Base interactions energy: -416.836 where: short stacking energy: -160.824 Base-Backbone interact. energy: -0.001 local terms energy: -168.837869 where: bonds (distance) C4'-P energy: -32.541 bonds (distance) P-C4' energy: -28.196 flat angles C4'-P-C4' energy: -33.506 flat angles P-C4'-P energy: -25.194 tors. eta vs tors. theta energy: -49.402 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: 9 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -576.359828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.359828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.567166 (E_RNA) where: Base-Base interactions energy: -418.431 where: short stacking energy: -163.591 Base-Backbone interact. energy: -0.000 local terms energy: -158.378468 where: bonds (distance) C4'-P energy: -27.715 bonds (distance) P-C4' energy: -22.936 flat angles C4'-P-C4' energy: -31.958 flat angles P-C4'-P energy: -26.745 tors. eta vs tors. theta energy: -49.024 Dist. restrs. and SS energy: 0.207 (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: 6 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -565.461535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.461535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.857287 (E_RNA) where: Base-Base interactions energy: -403.121 where: short stacking energy: -156.063 Base-Backbone interact. energy: -0.002 local terms energy: -162.734545 where: bonds (distance) C4'-P energy: -27.834 bonds (distance) P-C4' energy: -26.208 flat angles C4'-P-C4' energy: -29.635 flat angles P-C4'-P energy: -27.982 tors. eta vs tors. theta energy: -51.077 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: 2 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -556.573095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.573095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.734295 (E_RNA) where: Base-Base interactions energy: -413.677 where: short stacking energy: -154.427 Base-Backbone interact. energy: -0.001 local terms energy: -143.056629 where: bonds (distance) C4'-P energy: -18.634 bonds (distance) P-C4' energy: -24.425 flat angles C4'-P-C4' energy: -30.522 flat angles P-C4'-P energy: -22.134 tors. eta vs tors. theta energy: -47.341 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -542.767628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.767628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.994696 (E_RNA) where: Base-Base interactions energy: -402.256 where: short stacking energy: -159.914 Base-Backbone interact. energy: -0.002 local terms energy: -140.737514 where: bonds (distance) C4'-P energy: -16.932 bonds (distance) P-C4' energy: -24.878 flat angles C4'-P-C4' energy: -28.131 flat angles P-C4'-P energy: -21.170 tors. eta vs tors. theta energy: -49.627 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -551.695310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.695310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.933363 (E_RNA) where: Base-Base interactions energy: -412.365 where: short stacking energy: -154.833 Base-Backbone interact. energy: -0.002 local terms energy: -139.565808 where: bonds (distance) C4'-P energy: -15.342 bonds (distance) P-C4' energy: -32.789 flat angles C4'-P-C4' energy: -23.088 flat angles P-C4'-P energy: -19.819 tors. eta vs tors. theta energy: -48.528 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: 9, replica: 1 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -534.087718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.087718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.880455 (E_RNA) where: Base-Base interactions energy: -399.152 where: short stacking energy: -151.269 Base-Backbone interact. energy: -0.008 local terms energy: -136.408747 where: bonds (distance) C4'-P energy: -20.723 bonds (distance) P-C4' energy: -21.488 flat angles C4'-P-C4' energy: -32.067 flat angles P-C4'-P energy: -16.150 tors. eta vs tors. theta energy: -45.979 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.688 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -474.047620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.047620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.947137 (E_RNA) where: Base-Base interactions energy: -355.342 where: short stacking energy: -125.225 Base-Backbone interact. energy: 1.895 local terms energy: -121.500683 where: bonds (distance) C4'-P energy: -20.261 bonds (distance) P-C4' energy: -28.402 flat angles C4'-P-C4' energy: -30.273 flat angles P-C4'-P energy: -16.401 tors. eta vs tors. theta energy: -26.165 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -590.014172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.014172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.079202 (E_RNA) where: Base-Base interactions energy: -424.776 where: short stacking energy: -160.579 Base-Backbone interact. energy: -0.001 local terms energy: -165.303088 where: bonds (distance) C4'-P energy: -30.848 bonds (distance) P-C4' energy: -31.406 flat angles C4'-P-C4' energy: -30.217 flat angles P-C4'-P energy: -20.665 tors. eta vs tors. theta energy: -52.166 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: 3 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -573.717799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.717799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.199091 (E_RNA) where: Base-Base interactions energy: -418.225 where: short stacking energy: -161.567 Base-Backbone interact. energy: -0.004 local terms energy: -155.969959 where: bonds (distance) C4'-P energy: -23.526 bonds (distance) P-C4' energy: -27.616 flat angles C4'-P-C4' energy: -33.077 flat angles P-C4'-P energy: -22.689 tors. eta vs tors. theta energy: -49.063 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: 3, replica: 9 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -581.069145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.069145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.337535 (E_RNA) where: Base-Base interactions energy: -419.613 where: short stacking energy: -163.009 Base-Backbone interact. energy: -0.003 local terms energy: -161.721520 where: bonds (distance) C4'-P energy: -28.477 bonds (distance) P-C4' energy: -25.110 flat angles C4'-P-C4' energy: -33.078 flat angles P-C4'-P energy: -24.140 tors. eta vs tors. theta energy: -50.915 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: 8 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -572.049732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.049732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.349829 (E_RNA) where: Base-Base interactions energy: -410.190 where: short stacking energy: -158.164 Base-Backbone interact. energy: -0.001 local terms energy: -162.158693 where: bonds (distance) C4'-P energy: -28.625 bonds (distance) P-C4' energy: -25.533 flat angles C4'-P-C4' energy: -33.913 flat angles P-C4'-P energy: -25.914 tors. eta vs tors. theta energy: -48.174 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -560.878591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.878591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.463148 (E_RNA) where: Base-Base interactions energy: -404.414 where: short stacking energy: -151.513 Base-Backbone interact. energy: -0.003 local terms energy: -157.045687 where: bonds (distance) C4'-P energy: -31.316 bonds (distance) P-C4' energy: -26.646 flat angles C4'-P-C4' energy: -28.306 flat angles P-C4'-P energy: -21.389 tors. eta vs tors. theta energy: -49.389 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: 6, replica: 6 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -559.905180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.905180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.417949 (E_RNA) where: Base-Base interactions energy: -411.838 where: short stacking energy: -156.773 Base-Backbone interact. energy: 0.084 local terms energy: -148.663813 where: bonds (distance) C4'-P energy: -17.241 bonds (distance) P-C4' energy: -27.934 flat angles C4'-P-C4' energy: -34.488 flat angles P-C4'-P energy: -21.980 tors. eta vs tors. theta energy: -47.021 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: 5 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -539.895513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.895513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.354376 (E_RNA) where: Base-Base interactions energy: -395.197 where: short stacking energy: -143.958 Base-Backbone interact. energy: -0.004 local terms energy: -145.153594 where: bonds (distance) C4'-P energy: -27.182 bonds (distance) P-C4' energy: -21.241 flat angles C4'-P-C4' energy: -29.678 flat angles P-C4'-P energy: -20.530 tors. eta vs tors. theta energy: -46.522 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: 8, replica: 10 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -549.709523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.709523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.846660 (E_RNA) where: Base-Base interactions energy: -412.729 where: short stacking energy: -157.509 Base-Backbone interact. energy: 2.301 local terms energy: -139.419215 where: bonds (distance) C4'-P energy: -24.782 bonds (distance) P-C4' energy: -14.293 flat angles C4'-P-C4' energy: -30.248 flat angles P-C4'-P energy: -20.854 tors. eta vs tors. theta energy: -49.243 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: 4 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -469.382484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.382484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.278641 (E_RNA) where: Base-Base interactions energy: -340.294 where: short stacking energy: -126.185 Base-Backbone interact. energy: 3.039 local terms energy: -134.023170 where: bonds (distance) C4'-P energy: -21.146 bonds (distance) P-C4' energy: -21.480 flat angles C4'-P-C4' energy: -30.122 flat angles P-C4'-P energy: -20.285 tors. eta vs tors. theta energy: -40.991 Dist. restrs. and SS energy: 1.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -522.033125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.033125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.667176 (E_RNA) where: Base-Base interactions energy: -376.897 where: short stacking energy: -141.471 Base-Backbone interact. energy: -0.002 local terms energy: -145.768474 where: bonds (distance) C4'-P energy: -26.905 bonds (distance) P-C4' energy: -23.878 flat angles C4'-P-C4' energy: -28.372 flat angles P-C4'-P energy: -18.660 tors. eta vs tors. theta energy: -47.954 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -587.776917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.776917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.909760 (E_RNA) where: Base-Base interactions energy: -436.295 where: short stacking energy: -169.835 Base-Backbone interact. energy: -0.001 local terms energy: -151.613341 where: bonds (distance) C4'-P energy: -25.512 bonds (distance) P-C4' energy: -27.732 flat angles C4'-P-C4' energy: -24.869 flat angles P-C4'-P energy: -23.749 tors. eta vs tors. theta energy: -49.751 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -591.311274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.311274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.430535 (E_RNA) where: Base-Base interactions energy: -416.251 where: short stacking energy: -164.815 Base-Backbone interact. energy: -0.004 local terms energy: -175.175515 where: bonds (distance) C4'-P energy: -31.683 bonds (distance) P-C4' energy: -30.419 flat angles C4'-P-C4' energy: -34.297 flat angles P-C4'-P energy: -26.016 tors. eta vs tors. theta energy: -52.760 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: 3 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -564.086269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.086269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.179356 (E_RNA) where: Base-Base interactions energy: -411.686 where: short stacking energy: -156.197 Base-Backbone interact. energy: -0.239 local terms energy: -152.254070 where: bonds (distance) C4'-P energy: -27.568 bonds (distance) P-C4' energy: -20.201 flat angles C4'-P-C4' energy: -30.016 flat angles P-C4'-P energy: -26.103 tors. eta vs tors. theta energy: -48.366 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -573.499437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.499437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.669559 (E_RNA) where: Base-Base interactions energy: -415.680 where: short stacking energy: -155.711 Base-Backbone interact. energy: -0.000 local terms energy: -157.989407 where: bonds (distance) C4'-P energy: -27.936 bonds (distance) P-C4' energy: -26.695 flat angles C4'-P-C4' energy: -29.384 flat angles P-C4'-P energy: -24.437 tors. eta vs tors. theta energy: -49.537 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: 8 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -573.282243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.282243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.691909 (E_RNA) where: Base-Base interactions energy: -419.256 where: short stacking energy: -164.064 Base-Backbone interact. energy: -0.290 local terms energy: -154.361051 where: bonds (distance) C4'-P energy: -16.529 bonds (distance) P-C4' energy: -31.190 flat angles C4'-P-C4' energy: -32.796 flat angles P-C4'-P energy: -26.026 tors. eta vs tors. theta energy: -47.820 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.215 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -558.630315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.630315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.905285 (E_RNA) where: Base-Base interactions energy: -408.767 where: short stacking energy: -154.271 Base-Backbone interact. energy: -0.004 local terms energy: -150.134515 where: bonds (distance) C4'-P energy: -22.245 bonds (distance) P-C4' energy: -26.791 flat angles C4'-P-C4' energy: -29.237 flat angles P-C4'-P energy: -23.120 tors. eta vs tors. theta energy: -48.741 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: 7, replica: 6 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -556.462488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.462488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.838475 (E_RNA) where: Base-Base interactions energy: -412.828 where: short stacking energy: -157.495 Base-Backbone interact. energy: -0.002 local terms energy: -144.007964 where: bonds (distance) C4'-P energy: -25.983 bonds (distance) P-C4' energy: -14.746 flat angles C4'-P-C4' energy: -32.544 flat angles P-C4'-P energy: -21.384 tors. eta vs tors. theta energy: -49.351 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: 10 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -542.856895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.856895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.239590 (E_RNA) where: Base-Base interactions energy: -410.042 where: short stacking energy: -153.796 Base-Backbone interact. energy: -0.001 local terms energy: -133.195709 where: bonds (distance) C4'-P energy: -19.045 bonds (distance) P-C4' energy: -21.330 flat angles C4'-P-C4' energy: -27.726 flat angles P-C4'-P energy: -19.259 tors. eta vs tors. theta energy: -45.837 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: 4 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -488.857640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.857640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.018673 (E_RNA) where: Base-Base interactions energy: -356.918 where: short stacking energy: -132.155 Base-Backbone interact. energy: 0.583 local terms energy: -134.683607 where: bonds (distance) C4'-P energy: -18.452 bonds (distance) P-C4' energy: -30.738 flat angles C4'-P-C4' energy: -19.912 flat angles P-C4'-P energy: -22.223 tors. eta vs tors. theta energy: -43.359 Dist. restrs. and SS energy: 2.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -518.447959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.447959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.014355 (E_RNA) where: Base-Base interactions energy: -385.523 where: short stacking energy: -146.220 Base-Backbone interact. energy: -0.004 local terms energy: -133.487750 where: bonds (distance) C4'-P energy: -8.919 bonds (distance) P-C4' energy: -21.656 flat angles C4'-P-C4' energy: -30.980 flat angles P-C4'-P energy: -22.507 tors. eta vs tors. theta energy: -49.426 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -593.718210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.718210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.998500 (E_RNA) where: Base-Base interactions energy: -423.376 where: short stacking energy: -164.758 Base-Backbone interact. energy: -0.001 local terms energy: -170.620956 where: bonds (distance) C4'-P energy: -28.046 bonds (distance) P-C4' energy: -28.802 flat angles C4'-P-C4' energy: -36.482 flat angles P-C4'-P energy: -24.381 tors. eta vs tors. theta energy: -52.910 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: 7 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -591.219764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.219764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.421222 (E_RNA) where: Base-Base interactions energy: -437.376 where: short stacking energy: -166.636 Base-Backbone interact. energy: -0.044 local terms energy: -154.001341 where: bonds (distance) C4'-P energy: -27.625 bonds (distance) P-C4' energy: -19.345 flat angles C4'-P-C4' energy: -32.738 flat angles P-C4'-P energy: -22.882 tors. eta vs tors. theta energy: -51.411 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: 2 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -581.832405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.832405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.229127 (E_RNA) where: Base-Base interactions energy: -423.789 where: short stacking energy: -164.666 Base-Backbone interact. energy: -0.317 local terms energy: -158.122612 where: bonds (distance) C4'-P energy: -26.973 bonds (distance) P-C4' energy: -27.485 flat angles C4'-P-C4' energy: -30.039 flat angles P-C4'-P energy: -24.005 tors. eta vs tors. theta energy: -49.621 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: 4, replica: 3 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -579.636694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.636694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.902197 (E_RNA) where: Base-Base interactions energy: -426.142 where: short stacking energy: -165.175 Base-Backbone interact. energy: -0.005 local terms energy: -153.755826 where: bonds (distance) C4'-P energy: -28.972 bonds (distance) P-C4' energy: -28.451 flat angles C4'-P-C4' energy: -24.318 flat angles P-C4'-P energy: -24.236 tors. eta vs tors. theta energy: -47.778 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: 5, replica: 8 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -573.061852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.061852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.215515 (E_RNA) where: Base-Base interactions energy: -411.551 where: short stacking energy: -155.867 Base-Backbone interact. energy: -0.001 local terms energy: -161.663221 where: bonds (distance) C4'-P energy: -24.344 bonds (distance) P-C4' energy: -33.401 flat angles C4'-P-C4' energy: -28.559 flat angles P-C4'-P energy: -24.188 tors. eta vs tors. theta energy: -51.171 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: 5 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -554.726257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.726257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.888483 (E_RNA) where: Base-Base interactions energy: -415.343 where: short stacking energy: -158.231 Base-Backbone interact. energy: -0.122 local terms energy: -142.202688 where: bonds (distance) C4'-P energy: -15.522 bonds (distance) P-C4' energy: -21.274 flat angles C4'-P-C4' energy: -34.530 flat angles P-C4'-P energy: -22.393 tors. eta vs tors. theta energy: -48.483 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.780 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -554.515539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.515539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.204828 (E_RNA) where: Base-Base interactions energy: -404.610 where: short stacking energy: -156.720 Base-Backbone interact. energy: -0.003 local terms energy: -150.591955 where: bonds (distance) C4'-P energy: -25.917 bonds (distance) P-C4' energy: -26.398 flat angles C4'-P-C4' energy: -29.293 flat angles P-C4'-P energy: -21.498 tors. eta vs tors. theta energy: -47.486 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: 8, replica: 6 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -540.261958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.261958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.511024 (E_RNA) where: Base-Base interactions energy: -389.949 where: short stacking energy: -150.869 Base-Backbone interact. energy: -0.011 local terms energy: -150.550376 where: bonds (distance) C4'-P energy: -27.614 bonds (distance) P-C4' energy: -22.744 flat angles C4'-P-C4' energy: -27.765 flat angles P-C4'-P energy: -24.804 tors. eta vs tors. theta energy: -47.624 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: 9, replica: 1 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -535.569798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.569798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.953167 (E_RNA) where: Base-Base interactions energy: -387.855 where: short stacking energy: -145.058 Base-Backbone interact. energy: -0.173 local terms energy: -148.922878 where: bonds (distance) C4'-P energy: -27.763 bonds (distance) P-C4' energy: -22.354 flat angles C4'-P-C4' energy: -28.924 flat angles P-C4'-P energy: -21.649 tors. eta vs tors. theta energy: -48.233 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.998 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -477.019933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.019933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.042370 (E_RNA) where: Base-Base interactions energy: -359.274 where: short stacking energy: -129.331 Base-Backbone interact. energy: 0.082 local terms energy: -118.850247 where: bonds (distance) C4'-P energy: -24.693 bonds (distance) P-C4' energy: -18.165 flat angles C4'-P-C4' energy: -22.626 flat angles P-C4'-P energy: -16.920 tors. eta vs tors. theta energy: -36.446 Dist. restrs. and SS energy: 1.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -594.115088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.115088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.279456 (E_RNA) where: Base-Base interactions energy: -429.099 where: short stacking energy: -161.880 Base-Backbone interact. energy: -0.001 local terms energy: -165.674313 where: bonds (distance) C4'-P energy: -20.455 bonds (distance) P-C4' energy: -35.437 flat angles C4'-P-C4' energy: -31.928 flat angles P-C4'-P energy: -26.183 tors. eta vs tors. theta energy: -51.671 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.494 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -593.086401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.086401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.230548 (E_RNA) where: Base-Base interactions energy: -423.826 where: short stacking energy: -163.384 Base-Backbone interact. energy: -0.005 local terms energy: -169.399666 where: bonds (distance) C4'-P energy: -26.257 bonds (distance) P-C4' energy: -32.599 flat angles C4'-P-C4' energy: -36.134 flat angles P-C4'-P energy: -24.679 tors. eta vs tors. theta energy: -49.731 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: 2 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -580.105439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.105439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.286646 (E_RNA) where: Base-Base interactions energy: -414.170 where: short stacking energy: -156.826 Base-Backbone interact. energy: -0.006 local terms energy: -166.109938 where: bonds (distance) C4'-P energy: -30.190 bonds (distance) P-C4' energy: -29.526 flat angles C4'-P-C4' energy: -34.267 flat angles P-C4'-P energy: -21.629 tors. eta vs tors. theta energy: -50.498 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: 8 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -565.993549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.993549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.129298 (E_RNA) where: Base-Base interactions energy: -415.588 where: short stacking energy: -161.205 Base-Backbone interact. energy: -0.001 local terms energy: -150.540243 where: bonds (distance) C4'-P energy: -30.348 bonds (distance) P-C4' energy: -20.561 flat angles C4'-P-C4' energy: -27.225 flat angles P-C4'-P energy: -23.811 tors. eta vs tors. theta energy: -48.595 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: 5, replica: 3 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -569.108576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.108576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.345570 (E_RNA) where: Base-Base interactions energy: -413.005 where: short stacking energy: -161.294 Base-Backbone interact. energy: -0.001 local terms energy: -156.340181 where: bonds (distance) C4'-P energy: -23.697 bonds (distance) P-C4' energy: -26.223 flat angles C4'-P-C4' energy: -34.047 flat angles P-C4'-P energy: -24.594 tors. eta vs tors. theta energy: -47.779 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: 10 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -563.119858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.119858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.423918 (E_RNA) where: Base-Base interactions energy: -412.110 where: short stacking energy: -153.012 Base-Backbone interact. energy: -0.001 local terms energy: -151.312400 where: bonds (distance) C4'-P energy: -19.839 bonds (distance) P-C4' energy: -28.963 flat angles C4'-P-C4' energy: -30.651 flat angles P-C4'-P energy: -22.631 tors. eta vs tors. theta energy: -49.228 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -531.099326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.099326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.491508 (E_RNA) where: Base-Base interactions energy: -398.982 where: short stacking energy: -151.749 Base-Backbone interact. energy: -0.339 local terms energy: -132.760987 where: bonds (distance) C4'-P energy: -23.287 bonds (distance) P-C4' energy: -22.694 flat angles C4'-P-C4' energy: -28.221 flat angles P-C4'-P energy: -13.391 tors. eta vs tors. theta energy: -45.169 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.590 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -548.961272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.961272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.973269 (E_RNA) where: Base-Base interactions energy: -391.863 where: short stacking energy: -153.125 Base-Backbone interact. energy: -0.001 local terms energy: -158.109003 where: bonds (distance) C4'-P energy: -31.227 bonds (distance) P-C4' energy: -31.830 flat angles C4'-P-C4' energy: -30.234 flat angles P-C4'-P energy: -15.836 tors. eta vs tors. theta energy: -48.983 Dist. restrs. and SS energy: 1.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -527.791204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.791204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.361280 (E_RNA) where: Base-Base interactions energy: -396.062 where: short stacking energy: -152.395 Base-Backbone interact. energy: 0.160 local terms energy: -132.459324 where: bonds (distance) C4'-P energy: -14.430 bonds (distance) P-C4' energy: -19.080 flat angles C4'-P-C4' energy: -33.807 flat angles P-C4'-P energy: -18.043 tors. eta vs tors. theta energy: -47.099 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -468.610398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.610398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.092406 (E_RNA) where: Base-Base interactions energy: -344.567 where: short stacking energy: -120.114 Base-Backbone interact. energy: 0.276 local terms energy: -124.801728 where: bonds (distance) C4'-P energy: -20.865 bonds (distance) P-C4' energy: -21.951 flat angles C4'-P-C4' energy: -25.722 flat angles P-C4'-P energy: -17.037 tors. eta vs tors. theta energy: -39.226 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -597.828643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.828643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.926570 (E_RNA) where: Base-Base interactions energy: -431.091 where: short stacking energy: -163.410 Base-Backbone interact. energy: -0.002 local terms energy: -166.833714 where: bonds (distance) C4'-P energy: -28.190 bonds (distance) P-C4' energy: -30.994 flat angles C4'-P-C4' energy: -33.422 flat angles P-C4'-P energy: -25.866 tors. eta vs tors. theta energy: -48.362 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: 7 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -583.154525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.154525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.507557 (E_RNA) where: Base-Base interactions energy: -424.554 where: short stacking energy: -161.878 Base-Backbone interact. energy: -0.003 local terms energy: -158.950588 where: bonds (distance) C4'-P energy: -23.383 bonds (distance) P-C4' energy: -27.403 flat angles C4'-P-C4' energy: -35.230 flat angles P-C4'-P energy: -21.514 tors. eta vs tors. theta energy: -51.421 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -573.941866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.941866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.313664 (E_RNA) where: Base-Base interactions energy: -417.885 where: short stacking energy: -155.822 Base-Backbone interact. energy: -0.001 local terms energy: -156.427068 where: bonds (distance) C4'-P energy: -23.148 bonds (distance) P-C4' energy: -26.481 flat angles C4'-P-C4' energy: -33.048 flat angles P-C4'-P energy: -23.613 tors. eta vs tors. theta energy: -50.137 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -577.504763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.504763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.523925 (E_RNA) where: Base-Base interactions energy: -415.802 where: short stacking energy: -158.800 Base-Backbone interact. energy: -0.002 local terms energy: -161.720781 where: bonds (distance) C4'-P energy: -23.422 bonds (distance) P-C4' energy: -34.143 flat angles C4'-P-C4' energy: -32.154 flat angles P-C4'-P energy: -22.265 tors. eta vs tors. theta energy: -49.736 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: 156 Temperature: 1.100000 Total energy: -564.864326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.864326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.905172 (E_RNA) where: Base-Base interactions energy: -423.452 where: short stacking energy: -159.675 Base-Backbone interact. energy: -0.042 local terms energy: -141.410707 where: bonds (distance) C4'-P energy: -19.826 bonds (distance) P-C4' energy: -18.224 flat angles C4'-P-C4' energy: -33.686 flat angles P-C4'-P energy: -19.035 tors. eta vs tors. theta energy: -50.639 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: 6, replica: 3 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -555.201023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.201023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.733194 (E_RNA) where: Base-Base interactions energy: -409.501 where: short stacking energy: -158.512 Base-Backbone interact. energy: -0.011 local terms energy: -146.221492 where: bonds (distance) C4'-P energy: -30.259 bonds (distance) P-C4' energy: -22.468 flat angles C4'-P-C4' energy: -24.698 flat angles P-C4'-P energy: -21.428 tors. eta vs tors. theta energy: -47.369 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -547.160130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.160130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.088420 (E_RNA) where: Base-Base interactions energy: -397.745 where: short stacking energy: -154.114 Base-Backbone interact. energy: -0.001 local terms energy: -150.342033 where: bonds (distance) C4'-P energy: -21.546 bonds (distance) P-C4' energy: -22.220 flat angles C4'-P-C4' energy: -32.432 flat angles P-C4'-P energy: -21.486 tors. eta vs tors. theta energy: -52.658 Dist. restrs. and SS energy: 0.928 (S_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: 156 Temperature: 1.250000 Total energy: -517.098008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.098008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.653626 (E_RNA) where: Base-Base interactions energy: -373.396 where: short stacking energy: -141.780 Base-Backbone interact. energy: -0.599 local terms energy: -146.706031 where: bonds (distance) C4'-P energy: -25.188 bonds (distance) P-C4' energy: -24.884 flat angles C4'-P-C4' energy: -30.372 flat angles P-C4'-P energy: -19.449 tors. eta vs tors. theta energy: -46.813 Dist. restrs. and SS energy: 1.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.047 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -528.196618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.196618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.541087 (E_RNA) where: Base-Base interactions energy: -389.701 where: short stacking energy: -141.528 Base-Backbone interact. energy: -0.002 local terms energy: -138.838359 where: bonds (distance) C4'-P energy: -19.537 bonds (distance) P-C4' energy: -17.258 flat angles C4'-P-C4' energy: -28.762 flat angles P-C4'-P energy: -24.906 tors. eta vs tors. theta energy: -48.375 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: 4 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -470.896004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.896004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.598426 (E_RNA) where: Base-Base interactions energy: -334.780 where: short stacking energy: -123.866 Base-Backbone interact. energy: 0.097 local terms energy: -138.914847 where: bonds (distance) C4'-P energy: -27.188 bonds (distance) P-C4' energy: -27.414 flat angles C4'-P-C4' energy: -25.608 flat angles P-C4'-P energy: -20.120 tors. eta vs tors. theta energy: -38.585 Dist. restrs. and SS energy: 2.702 (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: 157 Temperature: 0.900000 Total energy: -587.436373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.436373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.688384 (E_RNA) where: Base-Base interactions energy: -423.850 where: short stacking energy: -163.477 Base-Backbone interact. energy: -0.007 local terms energy: -163.831245 where: bonds (distance) C4'-P energy: -31.529 bonds (distance) P-C4' energy: -29.146 flat angles C4'-P-C4' energy: -28.987 flat angles P-C4'-P energy: -23.074 tors. eta vs tors. theta energy: -51.096 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: 2, replica: 2 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -593.459525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.459525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.941599 (E_RNA) where: Base-Base interactions energy: -426.119 where: short stacking energy: -166.394 Base-Backbone interact. energy: -0.001 local terms energy: -167.822294 where: bonds (distance) C4'-P energy: -29.174 bonds (distance) P-C4' energy: -24.734 flat angles C4'-P-C4' energy: -37.177 flat angles P-C4'-P energy: -24.080 tors. eta vs tors. theta energy: -52.658 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: 3, replica: 7 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -575.021301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.021301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.285354 (E_RNA) where: Base-Base interactions energy: -413.968 where: short stacking energy: -161.864 Base-Backbone interact. energy: -0.001 local terms energy: -161.315659 where: bonds (distance) C4'-P energy: -26.688 bonds (distance) P-C4' energy: -27.624 flat angles C4'-P-C4' energy: -33.365 flat angles P-C4'-P energy: -23.487 tors. eta vs tors. theta energy: -50.152 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: 10 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -576.173649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.173649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.251663 (E_RNA) where: Base-Base interactions energy: -413.767 where: short stacking energy: -155.214 Base-Backbone interact. energy: -0.001 local terms energy: -162.484177 where: bonds (distance) C4'-P energy: -26.712 bonds (distance) P-C4' energy: -29.655 flat angles C4'-P-C4' energy: -33.474 flat angles P-C4'-P energy: -21.463 tors. eta vs tors. theta energy: -51.180 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: 5, replica: 8 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -570.467991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.467991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.051696 (E_RNA) where: Base-Base interactions energy: -410.514 where: short stacking energy: -157.964 Base-Backbone interact. energy: -0.001 local terms energy: -160.537180 where: bonds (distance) C4'-P energy: -25.436 bonds (distance) P-C4' energy: -31.496 flat angles C4'-P-C4' energy: -31.466 flat angles P-C4'-P energy: -23.919 tors. eta vs tors. theta energy: -48.220 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: 6, replica: 6 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -552.887468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.887468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.081619 (E_RNA) where: Base-Base interactions energy: -414.476 where: short stacking energy: -156.596 Base-Backbone interact. energy: -0.001 local terms energy: -138.604924 where: bonds (distance) C4'-P energy: -25.121 bonds (distance) P-C4' energy: -14.102 flat angles C4'-P-C4' energy: -31.752 flat angles P-C4'-P energy: -19.188 tors. eta vs tors. theta energy: -48.442 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: 3 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -565.666652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.666652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.977620 (E_RNA) where: Base-Base interactions energy: -410.237 where: short stacking energy: -154.554 Base-Backbone interact. energy: -0.000 local terms energy: -155.739850 where: bonds (distance) C4'-P energy: -24.521 bonds (distance) P-C4' energy: -27.047 flat angles C4'-P-C4' energy: -29.121 flat angles P-C4'-P energy: -26.357 tors. eta vs tors. theta energy: -48.694 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: 5 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -542.283193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.283193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.820710 (E_RNA) where: Base-Base interactions energy: -406.139 where: short stacking energy: -148.518 Base-Backbone interact. energy: -0.014 local terms energy: -136.668604 where: bonds (distance) C4'-P energy: -24.774 bonds (distance) P-C4' energy: -19.471 flat angles C4'-P-C4' energy: -25.242 flat angles P-C4'-P energy: -21.931 tors. eta vs tors. theta energy: -45.251 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: 9, replica: 1 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -524.934353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.934353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.270312 (E_RNA) where: Base-Base interactions energy: -394.039 where: short stacking energy: -144.917 Base-Backbone interact. energy: -0.144 local terms energy: -131.579006 where: bonds (distance) C4'-P energy: -21.662 bonds (distance) P-C4' energy: -22.311 flat angles C4'-P-C4' energy: -28.367 flat angles P-C4'-P energy: -12.040 tors. eta vs tors. theta energy: -47.199 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.492 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -461.233578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.233578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.937805 (E_RNA) where: Base-Base interactions energy: -350.584 where: short stacking energy: -129.520 Base-Backbone interact. energy: 2.153 local terms energy: -115.507523 where: bonds (distance) C4'-P energy: -19.063 bonds (distance) P-C4' energy: -25.052 flat angles C4'-P-C4' energy: -22.253 flat angles P-C4'-P energy: -10.595 tors. eta vs tors. theta energy: -38.545 Dist. restrs. and SS energy: 2.704 (S_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: 158 Temperature: 0.900000 Total energy: -587.645729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.645729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.690897 (E_RNA) where: Base-Base interactions energy: -428.245 where: short stacking energy: -162.273 Base-Backbone interact. energy: -0.044 local terms energy: -159.402262 where: bonds (distance) C4'-P energy: -29.451 bonds (distance) P-C4' energy: -28.025 flat angles C4'-P-C4' energy: -33.576 flat angles P-C4'-P energy: -16.609 tors. eta vs tors. theta energy: -51.741 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: 2, replica: 2 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -584.894267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.894267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.178888 (E_RNA) where: Base-Base interactions energy: -427.581 where: short stacking energy: -166.428 Base-Backbone interact. energy: -0.001 local terms energy: -157.596283 where: bonds (distance) C4'-P energy: -24.543 bonds (distance) P-C4' energy: -25.930 flat angles C4'-P-C4' energy: -31.325 flat angles P-C4'-P energy: -25.898 tors. eta vs tors. theta energy: -49.901 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: 10 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -583.382908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.382908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.573435 (E_RNA) where: Base-Base interactions energy: -428.138 where: short stacking energy: -163.087 Base-Backbone interact. energy: -0.000 local terms energy: -155.435656 where: bonds (distance) C4'-P energy: -19.740 bonds (distance) P-C4' energy: -26.887 flat angles C4'-P-C4' energy: -32.775 flat angles P-C4'-P energy: -24.254 tors. eta vs tors. theta energy: -51.779 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -576.498428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.498428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.751911 (E_RNA) where: Base-Base interactions energy: -418.088 where: short stacking energy: -162.893 Base-Backbone interact. energy: -0.006 local terms energy: -158.657619 where: bonds (distance) C4'-P energy: -26.984 bonds (distance) P-C4' energy: -28.384 flat angles C4'-P-C4' energy: -31.386 flat angles P-C4'-P energy: -21.350 tors. eta vs tors. theta energy: -50.552 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: 6 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -561.659519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.659519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.062462 (E_RNA) where: Base-Base interactions energy: -418.316 where: short stacking energy: -157.642 Base-Backbone interact. energy: -0.004 local terms energy: -143.742590 where: bonds (distance) C4'-P energy: -14.492 bonds (distance) P-C4' energy: -24.429 flat angles C4'-P-C4' energy: -30.714 flat angles P-C4'-P energy: -24.049 tors. eta vs tors. theta energy: -50.058 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: 8 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -560.864386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.864386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.281630 (E_RNA) where: Base-Base interactions energy: -407.795 where: short stacking energy: -154.023 Base-Backbone interact. energy: -0.001 local terms energy: -153.486272 where: bonds (distance) C4'-P energy: -24.478 bonds (distance) P-C4' energy: -22.969 flat angles C4'-P-C4' energy: -31.534 flat angles P-C4'-P energy: -24.180 tors. eta vs tors. theta energy: -50.326 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: 7, replica: 5 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -558.724807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.724807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.886655 (E_RNA) where: Base-Base interactions energy: -403.134 where: short stacking energy: -153.211 Base-Backbone interact. energy: -0.001 local terms energy: -155.754316 where: bonds (distance) C4'-P energy: -22.858 bonds (distance) P-C4' energy: -27.749 flat angles C4'-P-C4' energy: -30.029 flat angles P-C4'-P energy: -26.658 tors. eta vs tors. theta energy: -48.461 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -552.495892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.495892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.995267 (E_RNA) where: Base-Base interactions energy: -401.327 where: short stacking energy: -149.936 Base-Backbone interact. energy: -0.002 local terms energy: -151.667199 where: bonds (distance) C4'-P energy: -22.939 bonds (distance) P-C4' energy: -27.492 flat angles C4'-P-C4' energy: -32.080 flat angles P-C4'-P energy: -23.007 tors. eta vs tors. theta energy: -46.149 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: 9, replica: 1 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -529.848702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.848702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.502457 (E_RNA) where: Base-Base interactions energy: -405.227 where: short stacking energy: -152.899 Base-Backbone interact. energy: -0.166 local terms energy: -125.108971 where: bonds (distance) C4'-P energy: -25.343 bonds (distance) P-C4' energy: -9.724 flat angles C4'-P-C4' energy: -31.914 flat angles P-C4'-P energy: -11.565 tors. eta vs tors. theta energy: -46.564 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: 10, replica: 4 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -460.645698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.645698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.671150 (E_RNA) where: Base-Base interactions energy: -343.958 where: short stacking energy: -126.611 Base-Backbone interact. energy: 1.660 local terms energy: -119.373111 where: bonds (distance) C4'-P energy: -15.304 bonds (distance) P-C4' energy: -24.274 flat angles C4'-P-C4' energy: -24.263 flat angles P-C4'-P energy: -16.192 tors. eta vs tors. theta energy: -39.341 Dist. restrs. and SS energy: 1.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -588.169582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.169582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.415682 (E_RNA) where: Base-Base interactions energy: -419.407 where: short stacking energy: -159.715 Base-Backbone interact. energy: -0.004 local terms energy: -169.005586 where: bonds (distance) C4'-P energy: -28.561 bonds (distance) P-C4' energy: -28.637 flat angles C4'-P-C4' energy: -31.936 flat angles P-C4'-P energy: -27.652 tors. eta vs tors. theta energy: -52.221 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: 2, replica: 10 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -592.950576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.950576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.053299 (E_RNA) where: Base-Base interactions energy: -436.481 where: short stacking energy: -165.559 Base-Backbone interact. energy: -0.002 local terms energy: -156.570742 where: bonds (distance) C4'-P energy: -28.838 bonds (distance) P-C4' energy: -24.084 flat angles C4'-P-C4' energy: -31.833 flat angles P-C4'-P energy: -22.149 tors. eta vs tors. theta energy: -49.667 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: 2 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -582.756571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.756571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.918797 (E_RNA) where: Base-Base interactions energy: -435.261 where: short stacking energy: -167.210 Base-Backbone interact. energy: -0.001 local terms energy: -147.657529 where: bonds (distance) C4'-P energy: -26.618 bonds (distance) P-C4' energy: -22.627 flat angles C4'-P-C4' energy: -29.911 flat angles P-C4'-P energy: -19.823 tors. eta vs tors. theta energy: -48.679 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: 6 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -562.572154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.572154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.013698 (E_RNA) where: Base-Base interactions energy: -404.138 where: short stacking energy: -155.605 Base-Backbone interact. energy: -0.001 local terms energy: -158.875113 where: bonds (distance) C4'-P energy: -26.863 bonds (distance) P-C4' energy: -27.938 flat angles C4'-P-C4' energy: -29.844 flat angles P-C4'-P energy: -25.582 tors. eta vs tors. theta energy: -48.649 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: 5, replica: 7 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -556.812125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.812125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.025671 (E_RNA) where: Base-Base interactions energy: -409.630 where: short stacking energy: -154.559 Base-Backbone interact. energy: -0.028 local terms energy: -147.366992 where: bonds (distance) C4'-P energy: -20.240 bonds (distance) P-C4' energy: -21.271 flat angles C4'-P-C4' energy: -34.470 flat angles P-C4'-P energy: -21.632 tors. eta vs tors. theta energy: -49.754 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -560.571005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.571005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.743085 (E_RNA) where: Base-Base interactions energy: -414.867 where: short stacking energy: -160.511 Base-Backbone interact. energy: -0.001 local terms energy: -145.874631 where: bonds (distance) C4'-P energy: -18.854 bonds (distance) P-C4' energy: -27.011 flat angles C4'-P-C4' energy: -28.496 flat angles P-C4'-P energy: -22.269 tors. eta vs tors. theta energy: -49.246 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: 8 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -561.147203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.147203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.612608 (E_RNA) where: Base-Base interactions energy: -410.967 where: short stacking energy: -158.183 Base-Backbone interact. energy: -0.035 local terms energy: -150.610667 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -24.282 flat angles C4'-P-C4' energy: -32.253 flat angles P-C4'-P energy: -20.154 tors. eta vs tors. theta energy: -50.544 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: 1 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -549.168818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.168818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.835459 (E_RNA) where: Base-Base interactions energy: -398.790 where: short stacking energy: -153.111 Base-Backbone interact. energy: -0.241 local terms energy: -150.803717 where: bonds (distance) C4'-P energy: -20.655 bonds (distance) P-C4' energy: -23.294 flat angles C4'-P-C4' energy: -31.727 flat angles P-C4'-P energy: -25.285 tors. eta vs tors. theta energy: -49.842 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -544.754038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.754038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.946660 (E_RNA) where: Base-Base interactions energy: -408.842 where: short stacking energy: -153.778 Base-Backbone interact. energy: -0.047 local terms energy: -136.057795 where: bonds (distance) C4'-P energy: -23.842 bonds (distance) P-C4' energy: -20.207 flat angles C4'-P-C4' energy: -23.150 flat angles P-C4'-P energy: -20.860 tors. eta vs tors. theta energy: -47.999 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: 4 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -454.420801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.420801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.043682 (E_RNA) where: Base-Base interactions energy: -337.785 where: short stacking energy: -124.531 Base-Backbone interact. energy: 1.777 local terms energy: -121.036212 where: bonds (distance) C4'-P energy: -19.449 bonds (distance) P-C4' energy: -17.140 flat angles C4'-P-C4' energy: -24.891 flat angles P-C4'-P energy: -21.789 tors. eta vs tors. theta energy: -37.767 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: 10 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -590.577871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.577871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.797524 (E_RNA) where: Base-Base interactions energy: -420.193 where: short stacking energy: -157.884 Base-Backbone interact. energy: -0.007 local terms energy: -170.598020 where: bonds (distance) C4'-P energy: -28.606 bonds (distance) P-C4' energy: -32.393 flat angles C4'-P-C4' energy: -31.016 flat angles P-C4'-P energy: -28.151 tors. eta vs tors. theta energy: -50.432 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: 160 Temperature: 0.950000 Total energy: -577.099200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.099200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.493833 (E_RNA) where: Base-Base interactions energy: -419.128 where: short stacking energy: -159.156 Base-Backbone interact. energy: -0.001 local terms energy: -158.870290 where: bonds (distance) C4'-P energy: -28.300 bonds (distance) P-C4' energy: -29.187 flat angles C4'-P-C4' energy: -28.660 flat angles P-C4'-P energy: -21.967 tors. eta vs tors. theta energy: -50.756 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.505 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -572.199996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.199996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.461963 (E_RNA) where: Base-Base interactions energy: -415.432 where: short stacking energy: -158.764 Base-Backbone interact. energy: -0.217 local terms energy: -156.812701 where: bonds (distance) C4'-P energy: -24.464 bonds (distance) P-C4' energy: -29.142 flat angles C4'-P-C4' energy: -31.209 flat angles P-C4'-P energy: -22.315 tors. eta vs tors. theta energy: -49.683 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: 2 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -572.038166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.038166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.263467 (E_RNA) where: Base-Base interactions energy: -411.688 where: short stacking energy: -157.355 Base-Backbone interact. energy: -0.001 local terms energy: -160.574788 where: bonds (distance) C4'-P energy: -24.056 bonds (distance) P-C4' energy: -33.391 flat angles C4'-P-C4' energy: -31.677 flat angles P-C4'-P energy: -22.378 tors. eta vs tors. theta energy: -49.073 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: 5 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -564.758923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.758923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.954965 (E_RNA) where: Base-Base interactions energy: -425.857 where: short stacking energy: -156.575 Base-Backbone interact. energy: -0.003 local terms energy: -140.072691 where: bonds (distance) C4'-P energy: -15.759 bonds (distance) P-C4' energy: -29.558 flat angles C4'-P-C4' energy: -25.645 flat angles P-C4'-P energy: -19.029 tors. eta vs tors. theta energy: -50.082 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.978 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -555.784172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.784172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.989309 (E_RNA) where: Base-Base interactions energy: -401.603 where: short stacking energy: -154.710 Base-Backbone interact. energy: -0.004 local terms energy: -154.382646 where: bonds (distance) C4'-P energy: -23.633 bonds (distance) P-C4' energy: -23.366 flat angles C4'-P-C4' energy: -33.466 flat angles P-C4'-P energy: -24.836 tors. eta vs tors. theta energy: -49.082 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: 8 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -560.818005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.818005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.208783 (E_RNA) where: Base-Base interactions energy: -410.612 where: short stacking energy: -153.295 Base-Backbone interact. energy: -0.011 local terms energy: -150.585063 where: bonds (distance) C4'-P energy: -18.643 bonds (distance) P-C4' energy: -25.113 flat angles C4'-P-C4' energy: -30.446 flat angles P-C4'-P energy: -23.943 tors. eta vs tors. theta energy: -52.440 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: 8, replica: 1 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -540.681600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.681600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.281252 (E_RNA) where: Base-Base interactions energy: -400.078 where: short stacking energy: -149.038 Base-Backbone interact. energy: 0.458 local terms energy: -141.660598 where: bonds (distance) C4'-P energy: -18.442 bonds (distance) P-C4' energy: -21.311 flat angles C4'-P-C4' energy: -30.810 flat angles P-C4'-P energy: -25.052 tors. eta vs tors. theta energy: -46.045 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: 9, replica: 4 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -466.016468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.016468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.549213 (E_RNA) where: Base-Base interactions energy: -342.177 where: short stacking energy: -121.743 Base-Backbone interact. energy: 0.225 local terms energy: -124.597717 where: bonds (distance) C4'-P energy: -27.134 bonds (distance) P-C4' energy: -23.196 flat angles C4'-P-C4' energy: -24.118 flat angles P-C4'-P energy: -19.547 tors. eta vs tors. theta energy: -30.602 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -528.289490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.289490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.745119 (E_RNA) where: Base-Base interactions energy: -385.683 where: short stacking energy: -146.762 Base-Backbone interact. energy: -0.002 local terms energy: -143.060777 where: bonds (distance) C4'-P energy: -20.981 bonds (distance) P-C4' energy: -23.285 flat angles C4'-P-C4' energy: -26.286 flat angles P-C4'-P energy: -21.349 tors. eta vs tors. theta energy: -51.160 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: 10 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -590.402880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.402880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.724639 (E_RNA) where: Base-Base interactions energy: -425.087 where: short stacking energy: -163.800 Base-Backbone interact. energy: -0.001 local terms energy: -165.636882 where: bonds (distance) C4'-P energy: -29.125 bonds (distance) P-C4' energy: -34.522 flat angles C4'-P-C4' energy: -27.678 flat angles P-C4'-P energy: -21.293 tors. eta vs tors. theta energy: -53.019 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: 9 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -587.675247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.675247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.743937 (E_RNA) where: Base-Base interactions energy: -432.416 where: short stacking energy: -166.725 Base-Backbone interact. energy: -0.004 local terms energy: -155.324113 where: bonds (distance) C4'-P energy: -22.889 bonds (distance) P-C4' energy: -24.569 flat angles C4'-P-C4' energy: -35.129 flat angles P-C4'-P energy: -22.680 tors. eta vs tors. theta energy: -50.058 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: 6 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -570.965805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.965805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.243186 (E_RNA) where: Base-Base interactions energy: -412.318 where: short stacking energy: -158.353 Base-Backbone interact. energy: -0.002 local terms energy: -158.923946 where: bonds (distance) C4'-P energy: -26.001 bonds (distance) P-C4' energy: -31.242 flat angles C4'-P-C4' energy: -30.844 flat angles P-C4'-P energy: -22.245 tors. eta vs tors. theta energy: -48.592 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: 5 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -574.003262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.003262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.253085 (E_RNA) where: Base-Base interactions energy: -421.336 where: short stacking energy: -159.968 Base-Backbone interact. energy: -0.001 local terms energy: -154.905967 where: bonds (distance) C4'-P energy: -26.179 bonds (distance) P-C4' energy: -30.449 flat angles C4'-P-C4' energy: -31.945 flat angles P-C4'-P energy: -17.427 tors. eta vs tors. theta energy: -48.906 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.990 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -566.045495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.045495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.445337 (E_RNA) where: Base-Base interactions energy: -412.959 where: short stacking energy: -162.048 Base-Backbone interact. energy: -0.003 local terms energy: -153.483469 where: bonds (distance) C4'-P energy: -25.924 bonds (distance) P-C4' energy: -31.956 flat angles C4'-P-C4' energy: -26.418 flat angles P-C4'-P energy: -20.616 tors. eta vs tors. theta energy: -48.569 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -563.391600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.391600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.827321 (E_RNA) where: Base-Base interactions energy: -411.014 where: short stacking energy: -155.232 Base-Backbone interact. energy: 0.105 local terms energy: -152.918390 where: bonds (distance) C4'-P energy: -23.670 bonds (distance) P-C4' energy: -27.839 flat angles C4'-P-C4' energy: -26.706 flat angles P-C4'-P energy: -24.193 tors. eta vs tors. theta energy: -50.511 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: 7, replica: 8 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -541.784927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.784927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.099202 (E_RNA) where: Base-Base interactions energy: -402.213 where: short stacking energy: -145.753 Base-Backbone interact. energy: -0.005 local terms energy: -140.025315 where: bonds (distance) C4'-P energy: -14.861 bonds (distance) P-C4' energy: -27.024 flat angles C4'-P-C4' energy: -28.314 flat angles P-C4'-P energy: -21.118 tors. eta vs tors. theta energy: -48.709 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -530.795025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.795025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.147883 (E_RNA) where: Base-Base interactions energy: -387.382 where: short stacking energy: -144.167 Base-Backbone interact. energy: -0.014 local terms energy: -143.751888 where: bonds (distance) C4'-P energy: -22.409 bonds (distance) P-C4' energy: -21.735 flat angles C4'-P-C4' energy: -27.525 flat angles P-C4'-P energy: -21.885 tors. eta vs tors. theta energy: -50.197 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: 9, replica: 4 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -452.564684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.564684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.121451 (E_RNA) where: Base-Base interactions energy: -340.784 where: short stacking energy: -121.006 Base-Backbone interact. energy: 0.736 local terms energy: -113.072815 where: bonds (distance) C4'-P energy: -15.136 bonds (distance) P-C4' energy: -20.677 flat angles C4'-P-C4' energy: -25.847 flat angles P-C4'-P energy: -18.035 tors. eta vs tors. theta energy: -33.378 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: 10, replica: 3 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -525.874486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.874486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.944621 (E_RNA) where: Base-Base interactions energy: -396.995 where: short stacking energy: -156.371 Base-Backbone interact. energy: -0.003 local terms energy: -128.946708 where: bonds (distance) C4'-P energy: -25.652 bonds (distance) P-C4' energy: -17.924 flat angles C4'-P-C4' energy: -22.720 flat angles P-C4'-P energy: -18.620 tors. eta vs tors. theta energy: -44.030 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: 1, replica: 10 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -590.617290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.617290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.743826 (E_RNA) where: Base-Base interactions energy: -426.855 where: short stacking energy: -166.169 Base-Backbone interact. energy: -0.002 local terms energy: -163.886646 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -33.252 flat angles C4'-P-C4' energy: -29.953 flat angles P-C4'-P energy: -23.954 tors. eta vs tors. theta energy: -49.930 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: 9 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -576.714176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.714176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.940420 (E_RNA) where: Base-Base interactions energy: -412.360 where: short stacking energy: -159.470 Base-Backbone interact. energy: -0.002 local terms energy: -164.578479 where: bonds (distance) C4'-P energy: -27.716 bonds (distance) P-C4' energy: -30.730 flat angles C4'-P-C4' energy: -31.650 flat angles P-C4'-P energy: -22.943 tors. eta vs tors. theta energy: -51.539 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: 5 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -572.755639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.755639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.917247 (E_RNA) where: Base-Base interactions energy: -414.663 where: short stacking energy: -158.027 Base-Backbone interact. energy: -0.001 local terms energy: -161.834728 where: bonds (distance) C4'-P energy: -33.026 bonds (distance) P-C4' energy: -29.963 flat angles C4'-P-C4' energy: -29.920 flat angles P-C4'-P energy: -19.113 tors. eta vs tors. theta energy: -49.812 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.582 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -574.807900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.807900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.379141 (E_RNA) where: Base-Base interactions energy: -425.684 where: short stacking energy: -157.661 Base-Backbone interact. energy: -0.001 local terms energy: -149.694361 where: bonds (distance) C4'-P energy: -28.226 bonds (distance) P-C4' energy: -19.908 flat angles C4'-P-C4' energy: -31.215 flat angles P-C4'-P energy: -19.597 tors. eta vs tors. theta energy: -50.748 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: 7 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -563.613049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.613049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.457952 (E_RNA) where: Base-Base interactions energy: -411.251 where: short stacking energy: -161.158 Base-Backbone interact. energy: -0.002 local terms energy: -153.205524 where: bonds (distance) C4'-P energy: -23.656 bonds (distance) P-C4' energy: -26.795 flat angles C4'-P-C4' energy: -31.305 flat angles P-C4'-P energy: -21.240 tors. eta vs tors. theta energy: -50.210 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: 6, replica: 2 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -565.870577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.870577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.417537 (E_RNA) where: Base-Base interactions energy: -416.443 where: short stacking energy: -159.278 Base-Backbone interact. energy: -0.002 local terms energy: -149.973089 where: bonds (distance) C4'-P energy: -25.340 bonds (distance) P-C4' energy: -19.422 flat angles C4'-P-C4' energy: -31.496 flat angles P-C4'-P energy: -23.689 tors. eta vs tors. theta energy: -50.026 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: 7, replica: 8 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -556.756272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.756272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.019848 (E_RNA) where: Base-Base interactions energy: -412.024 where: short stacking energy: -160.296 Base-Backbone interact. energy: -0.001 local terms energy: -144.994919 where: bonds (distance) C4'-P energy: -17.754 bonds (distance) P-C4' energy: -23.636 flat angles C4'-P-C4' energy: -29.293 flat angles P-C4'-P energy: -26.101 tors. eta vs tors. theta energy: -48.211 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: 1 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -523.932735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.932735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.411473 (E_RNA) where: Base-Base interactions energy: -378.291 where: short stacking energy: -143.152 Base-Backbone interact. energy: 0.322 local terms energy: -146.442100 where: bonds (distance) C4'-P energy: -23.116 bonds (distance) P-C4' energy: -26.581 flat angles C4'-P-C4' energy: -28.554 flat angles P-C4'-P energy: -22.864 tors. eta vs tors. theta energy: -45.328 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: 3 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -522.222518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.222518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.467307 (E_RNA) where: Base-Base interactions energy: -378.081 where: short stacking energy: -135.383 Base-Backbone interact. energy: -0.006 local terms energy: -144.379733 where: bonds (distance) C4'-P energy: -25.210 bonds (distance) P-C4' energy: -21.809 flat angles C4'-P-C4' energy: -31.641 flat angles P-C4'-P energy: -16.160 tors. eta vs tors. theta energy: -49.559 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -435.739781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.739781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.221059 (E_RNA) where: Base-Base interactions energy: -328.185 where: short stacking energy: -121.237 Base-Backbone interact. energy: -0.081 local terms energy: -111.955628 where: bonds (distance) C4'-P energy: -17.625 bonds (distance) P-C4' energy: -11.966 flat angles C4'-P-C4' energy: -25.261 flat angles P-C4'-P energy: -20.665 tors. eta vs tors. theta energy: -36.439 Dist. restrs. and SS energy: 4.481 (S_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: 163 Temperature: 0.900000 Total energy: -584.730358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.730358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.027089 (E_RNA) where: Base-Base interactions energy: -419.483 where: short stacking energy: -161.277 Base-Backbone interact. energy: -0.002 local terms energy: -165.542102 where: bonds (distance) C4'-P energy: -28.023 bonds (distance) P-C4' energy: -31.921 flat angles C4'-P-C4' energy: -33.021 flat angles P-C4'-P energy: -22.636 tors. eta vs tors. theta energy: -49.941 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: 2, replica: 9 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -579.915902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.915902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.598818 (E_RNA) where: Base-Base interactions energy: -422.593 where: short stacking energy: -161.780 Base-Backbone interact. energy: -0.078 local terms energy: -157.928267 where: bonds (distance) C4'-P energy: -27.819 bonds (distance) P-C4' energy: -27.161 flat angles C4'-P-C4' energy: -32.364 flat angles P-C4'-P energy: -22.528 tors. eta vs tors. theta energy: -48.056 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -570.460656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.460656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.852307 (E_RNA) where: Base-Base interactions energy: -415.600 where: short stacking energy: -155.114 Base-Backbone interact. energy: -0.043 local terms energy: -157.381576 where: bonds (distance) C4'-P energy: -21.356 bonds (distance) P-C4' energy: -29.968 flat angles C4'-P-C4' energy: -33.052 flat angles P-C4'-P energy: -23.371 tors. eta vs tors. theta energy: -49.634 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.172 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -567.908365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.908365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.112799 (E_RNA) where: Base-Base interactions energy: -418.231 where: short stacking energy: -165.375 Base-Backbone interact. energy: -0.241 local terms energy: -150.124045 where: bonds (distance) C4'-P energy: -28.730 bonds (distance) P-C4' energy: -18.790 flat angles C4'-P-C4' energy: -29.853 flat angles P-C4'-P energy: -24.833 tors. eta vs tors. theta energy: -47.918 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.483 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -570.210518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.210518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.414747 (E_RNA) where: Base-Base interactions energy: -421.543 where: short stacking energy: -162.864 Base-Backbone interact. energy: -0.000 local terms energy: -148.871177 where: bonds (distance) C4'-P energy: -24.366 bonds (distance) P-C4' energy: -23.345 flat angles C4'-P-C4' energy: -32.032 flat angles P-C4'-P energy: -16.852 tors. eta vs tors. theta energy: -52.277 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: 6, replica: 8 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -561.245362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.245362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.121969 (E_RNA) where: Base-Base interactions energy: -405.342 where: short stacking energy: -149.749 Base-Backbone interact. energy: -0.001 local terms energy: -159.232472 where: bonds (distance) C4'-P energy: -26.738 bonds (distance) P-C4' energy: -27.418 flat angles C4'-P-C4' energy: -32.988 flat angles P-C4'-P energy: -23.723 tors. eta vs tors. theta energy: -48.366 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.453 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -551.254637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.254637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.537218 (E_RNA) where: Base-Base interactions energy: -403.620 where: short stacking energy: -152.873 Base-Backbone interact. energy: -0.069 local terms energy: -147.848301 where: bonds (distance) C4'-P energy: -19.656 bonds (distance) P-C4' energy: -23.522 flat angles C4'-P-C4' energy: -33.232 flat angles P-C4'-P energy: -23.616 tors. eta vs tors. theta energy: -47.822 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: 3 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -526.633582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.633582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.505961 (E_RNA) where: Base-Base interactions energy: -384.242 where: short stacking energy: -140.611 Base-Backbone interact. energy: -0.281 local terms energy: -142.982736 where: bonds (distance) C4'-P energy: -21.870 bonds (distance) P-C4' energy: -26.456 flat angles C4'-P-C4' energy: -31.278 flat angles P-C4'-P energy: -13.236 tors. eta vs tors. theta energy: -50.143 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -536.575655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.575655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.100576 (E_RNA) where: Base-Base interactions energy: -400.889 where: short stacking energy: -150.795 Base-Backbone interact. energy: -0.002 local terms energy: -136.659561 where: bonds (distance) C4'-P energy: -21.934 bonds (distance) P-C4' energy: -21.673 flat angles C4'-P-C4' energy: -26.372 flat angles P-C4'-P energy: -17.410 tors. eta vs tors. theta energy: -49.271 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.450 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -456.234948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.234948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.392088 (E_RNA) where: Base-Base interactions energy: -340.219 where: short stacking energy: -127.574 Base-Backbone interact. energy: 2.645 local terms energy: -121.818671 where: bonds (distance) C4'-P energy: -17.067 bonds (distance) P-C4' energy: -26.830 flat angles C4'-P-C4' energy: -23.857 flat angles P-C4'-P energy: -15.494 tors. eta vs tors. theta energy: -38.571 Dist. restrs. and SS energy: 3.157 (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: 9 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -589.124442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.124442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.275082 (E_RNA) where: Base-Base interactions energy: -422.840 where: short stacking energy: -161.375 Base-Backbone interact. energy: -0.000 local terms energy: -166.711824 where: bonds (distance) C4'-P energy: -28.865 bonds (distance) P-C4' energy: -30.615 flat angles C4'-P-C4' energy: -30.180 flat angles P-C4'-P energy: -26.508 tors. eta vs tors. theta energy: -50.544 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -580.614251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.614251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.709835 (E_RNA) where: Base-Base interactions energy: -425.743 where: short stacking energy: -161.794 Base-Backbone interact. energy: -0.002 local terms energy: -154.964815 where: bonds (distance) C4'-P energy: -22.758 bonds (distance) P-C4' energy: -27.026 flat angles C4'-P-C4' energy: -30.219 flat angles P-C4'-P energy: -25.473 tors. eta vs tors. theta energy: -49.488 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: 6 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -578.269543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.269543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.513021 (E_RNA) where: Base-Base interactions energy: -421.797 where: short stacking energy: -161.868 Base-Backbone interact. energy: -0.019 local terms energy: -156.927298 where: bonds (distance) C4'-P energy: -23.082 bonds (distance) P-C4' energy: -31.282 flat angles C4'-P-C4' energy: -28.396 flat angles P-C4'-P energy: -24.914 tors. eta vs tors. theta energy: -49.253 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -568.828919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.828919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.000382 (E_RNA) where: Base-Base interactions energy: -411.866 where: short stacking energy: -154.577 Base-Backbone interact. energy: -0.084 local terms energy: -157.050358 where: bonds (distance) C4'-P energy: -23.870 bonds (distance) P-C4' energy: -31.671 flat angles C4'-P-C4' energy: -30.055 flat angles P-C4'-P energy: -20.956 tors. eta vs tors. theta energy: -50.497 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: 5, replica: 7 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -577.029709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.029709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.513863 (E_RNA) where: Base-Base interactions energy: -420.539 where: short stacking energy: -164.594 Base-Backbone interact. energy: -0.005 local terms energy: -156.969958 where: bonds (distance) C4'-P energy: -30.256 bonds (distance) P-C4' energy: -28.125 flat angles C4'-P-C4' energy: -25.865 flat angles P-C4'-P energy: -23.147 tors. eta vs tors. theta energy: -49.577 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: 8 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -546.886964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.886964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.233856 (E_RNA) where: Base-Base interactions energy: -408.008 where: short stacking energy: -154.046 Base-Backbone interact. energy: -0.000 local terms energy: -143.864275 where: bonds (distance) C4'-P energy: -24.362 bonds (distance) P-C4' energy: -24.764 flat angles C4'-P-C4' energy: -26.158 flat angles P-C4'-P energy: -20.169 tors. eta vs tors. theta energy: -48.411 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.638 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -544.228639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.228639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.889552 (E_RNA) where: Base-Base interactions energy: -401.020 where: short stacking energy: -151.950 Base-Backbone interact. energy: -0.002 local terms energy: -143.867480 where: bonds (distance) C4'-P energy: -22.818 bonds (distance) P-C4' energy: -25.493 flat angles C4'-P-C4' energy: -27.411 flat angles P-C4'-P energy: -18.770 tors. eta vs tors. theta energy: -49.375 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -545.750981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.750981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.340326 (E_RNA) where: Base-Base interactions energy: -398.668 where: short stacking energy: -146.444 Base-Backbone interact. energy: 0.570 local terms energy: -148.242738 where: bonds (distance) C4'-P energy: -22.732 bonds (distance) P-C4' energy: -31.266 flat angles C4'-P-C4' energy: -25.791 flat angles P-C4'-P energy: -20.847 tors. eta vs tors. theta energy: -47.607 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: 9, replica: 4 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -454.421354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.421354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.742094 (E_RNA) where: Base-Base interactions energy: -327.033 where: short stacking energy: -126.602 Base-Backbone interact. energy: 0.031 local terms energy: -128.739572 where: bonds (distance) C4'-P energy: -21.275 bonds (distance) P-C4' energy: -21.516 flat angles C4'-P-C4' energy: -29.655 flat angles P-C4'-P energy: -20.319 tors. eta vs tors. theta energy: -35.976 Dist. restrs. and SS energy: 1.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -507.672101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.672101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.149984 (E_RNA) where: Base-Base interactions energy: -383.992 where: short stacking energy: -140.356 Base-Backbone interact. energy: -0.008 local terms energy: -124.149937 where: bonds (distance) C4'-P energy: -10.272 bonds (distance) P-C4' energy: -17.944 flat angles C4'-P-C4' energy: -29.344 flat angles P-C4'-P energy: -20.446 tors. eta vs tors. theta energy: -46.145 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -591.317098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.317098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.538899 (E_RNA) where: Base-Base interactions energy: -427.897 where: short stacking energy: -169.680 Base-Backbone interact. energy: -0.279 local terms energy: -163.362687 where: bonds (distance) C4'-P energy: -29.257 bonds (distance) P-C4' energy: -33.533 flat angles C4'-P-C4' energy: -29.602 flat angles P-C4'-P energy: -19.869 tors. eta vs tors. theta energy: -51.101 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: 165 Temperature: 0.950000 Total energy: -581.525756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.525756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.697701 (E_RNA) where: Base-Base interactions energy: -412.314 where: short stacking energy: -152.110 Base-Backbone interact. energy: -0.003 local terms energy: -169.380710 where: bonds (distance) C4'-P energy: -28.606 bonds (distance) P-C4' energy: -32.023 flat angles C4'-P-C4' energy: -33.303 flat angles P-C4'-P energy: -26.481 tors. eta vs tors. theta energy: -48.968 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -565.589698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.589698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.006436 (E_RNA) where: Base-Base interactions energy: -418.800 where: short stacking energy: -163.066 Base-Backbone interact. energy: -0.013 local terms energy: -147.193087 where: bonds (distance) C4'-P energy: -19.454 bonds (distance) P-C4' energy: -23.233 flat angles C4'-P-C4' energy: -29.966 flat angles P-C4'-P energy: -25.932 tors. eta vs tors. theta energy: -48.608 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: 5 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -566.255304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.255304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.371870 (E_RNA) where: Base-Base interactions energy: -414.115 where: short stacking energy: -153.593 Base-Backbone interact. energy: -0.005 local terms energy: -155.025607 where: bonds (distance) C4'-P energy: -20.382 bonds (distance) P-C4' energy: -28.847 flat angles C4'-P-C4' energy: -32.275 flat angles P-C4'-P energy: -24.157 tors. eta vs tors. theta energy: -49.365 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.774 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -566.132073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.132073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.748537 (E_RNA) where: Base-Base interactions energy: -414.386 where: short stacking energy: -159.219 Base-Backbone interact. energy: -0.002 local terms energy: -152.360315 where: bonds (distance) C4'-P energy: -25.431 bonds (distance) P-C4' energy: -23.292 flat angles C4'-P-C4' energy: -29.462 flat angles P-C4'-P energy: -23.040 tors. eta vs tors. theta energy: -51.136 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -552.655252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.655252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.052836 (E_RNA) where: Base-Base interactions energy: -394.487 where: short stacking energy: -149.948 Base-Backbone interact. energy: -0.001 local terms energy: -158.564676 where: bonds (distance) C4'-P energy: -25.383 bonds (distance) P-C4' energy: -28.023 flat angles C4'-P-C4' energy: -32.078 flat angles P-C4'-P energy: -22.598 tors. eta vs tors. theta energy: -50.483 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: 8 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -546.135366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.135366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.867774 (E_RNA) where: Base-Base interactions energy: -395.337 where: short stacking energy: -155.320 Base-Backbone interact. energy: -0.002 local terms energy: -151.950842 where: bonds (distance) C4'-P energy: -23.901 bonds (distance) P-C4' energy: -25.103 flat angles C4'-P-C4' energy: -32.178 flat angles P-C4'-P energy: -22.734 tors. eta vs tors. theta energy: -48.035 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.422 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -533.597330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.597330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.267112 (E_RNA) where: Base-Base interactions energy: -393.307 where: short stacking energy: -153.753 Base-Backbone interact. energy: -0.001 local terms energy: -140.959295 where: bonds (distance) C4'-P energy: -24.400 bonds (distance) P-C4' energy: -17.974 flat angles C4'-P-C4' energy: -28.260 flat angles P-C4'-P energy: -22.181 tors. eta vs tors. theta energy: -48.144 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -467.212003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.212003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.838671 (E_RNA) where: Base-Base interactions energy: -339.589 where: short stacking energy: -128.435 Base-Backbone interact. energy: 0.066 local terms energy: -130.316604 where: bonds (distance) C4'-P energy: -23.394 bonds (distance) P-C4' energy: -25.692 flat angles C4'-P-C4' energy: -26.509 flat angles P-C4'-P energy: -20.386 tors. eta vs tors. theta energy: -34.336 Dist. restrs. and SS energy: 2.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -531.156577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.156577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.492891 (E_RNA) where: Base-Base interactions energy: -391.168 where: short stacking energy: -155.308 Base-Backbone interact. energy: -0.316 local terms energy: -140.009292 where: bonds (distance) C4'-P energy: -20.653 bonds (distance) P-C4' energy: -18.062 flat angles C4'-P-C4' energy: -30.736 flat angles P-C4'-P energy: -22.684 tors. eta vs tors. theta energy: -47.873 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: 1, replica: 9 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -594.226485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.226485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.246008 (E_RNA) where: Base-Base interactions energy: -434.348 where: short stacking energy: -167.729 Base-Backbone interact. energy: -0.045 local terms energy: -159.853698 where: bonds (distance) C4'-P energy: -22.368 bonds (distance) P-C4' energy: -29.618 flat angles C4'-P-C4' energy: -31.331 flat angles P-C4'-P energy: -26.768 tors. eta vs tors. theta energy: -49.769 Dist. restrs. and SS energy: 0.020 (S_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: 166 Temperature: 0.950000 Total energy: -590.541402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.541402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.763019 (E_RNA) where: Base-Base interactions energy: -424.105 where: short stacking energy: -163.407 Base-Backbone interact. energy: -0.012 local terms energy: -166.646363 where: bonds (distance) C4'-P energy: -28.822 bonds (distance) P-C4' energy: -31.363 flat angles C4'-P-C4' energy: -32.008 flat angles P-C4'-P energy: -25.598 tors. eta vs tors. theta energy: -48.855 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: 5 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -572.496174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.496174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.747980 (E_RNA) where: Base-Base interactions energy: -413.759 where: short stacking energy: -155.484 Base-Backbone interact. energy: -0.001 local terms energy: -161.068357 where: bonds (distance) C4'-P energy: -29.756 bonds (distance) P-C4' energy: -26.316 flat angles C4'-P-C4' energy: -31.690 flat angles P-C4'-P energy: -24.743 tors. eta vs tors. theta energy: -48.563 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.081 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -559.779559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.779559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.002658 (E_RNA) where: Base-Base interactions energy: -418.289 where: short stacking energy: -161.630 Base-Backbone interact. energy: -0.008 local terms energy: -141.705498 where: bonds (distance) C4'-P energy: -17.226 bonds (distance) P-C4' energy: -21.669 flat angles C4'-P-C4' energy: -29.548 flat angles P-C4'-P energy: -24.267 tors. eta vs tors. theta energy: -48.995 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: 7 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -569.815478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.815478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.181881 (E_RNA) where: Base-Base interactions energy: -419.426 where: short stacking energy: -160.870 Base-Backbone interact. energy: -0.002 local terms energy: -150.753150 where: bonds (distance) C4'-P energy: -26.323 bonds (distance) P-C4' energy: -28.061 flat angles C4'-P-C4' energy: -26.949 flat angles P-C4'-P energy: -19.868 tors. eta vs tors. theta energy: -49.552 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -548.555267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.555267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.205263 (E_RNA) where: Base-Base interactions energy: -403.289 where: short stacking energy: -154.542 Base-Backbone interact. energy: 1.738 local terms energy: -147.654795 where: bonds (distance) C4'-P energy: -27.676 bonds (distance) P-C4' energy: -19.497 flat angles C4'-P-C4' energy: -30.690 flat angles P-C4'-P energy: -22.718 tors. eta vs tors. theta energy: -47.074 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: 2 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -553.020991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.020991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.439178 (E_RNA) where: Base-Base interactions energy: -404.967 where: short stacking energy: -154.915 Base-Backbone interact. energy: -0.016 local terms energy: -148.455531 where: bonds (distance) C4'-P energy: -20.140 bonds (distance) P-C4' energy: -25.313 flat angles C4'-P-C4' energy: -30.305 flat angles P-C4'-P energy: -21.924 tors. eta vs tors. theta energy: -50.773 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: 8 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -549.317347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.317347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.464638 (E_RNA) where: Base-Base interactions energy: -409.520 where: short stacking energy: -157.635 Base-Backbone interact. energy: -0.001 local terms energy: -140.165652 where: bonds (distance) C4'-P energy: -17.292 bonds (distance) P-C4' energy: -19.398 flat angles C4'-P-C4' energy: -30.107 flat angles P-C4'-P energy: -22.799 tors. eta vs tors. theta energy: -50.570 Dist. restrs. and SS energy: 0.147 (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: 1 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -534.395332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.395332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.717205 (E_RNA) where: Base-Base interactions energy: -387.310 where: short stacking energy: -150.483 Base-Backbone interact. energy: -0.001 local terms energy: -147.406165 where: bonds (distance) C4'-P energy: -19.999 bonds (distance) P-C4' energy: -22.901 flat angles C4'-P-C4' energy: -30.352 flat angles P-C4'-P energy: -25.646 tors. eta vs tors. theta energy: -48.508 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: 10, replica: 4 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -436.219077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.219077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.049048 (E_RNA) where: Base-Base interactions energy: -319.185 where: short stacking energy: -110.633 Base-Backbone interact. energy: 1.783 local terms energy: -122.647499 where: bonds (distance) C4'-P energy: -20.324 bonds (distance) P-C4' energy: -27.218 flat angles C4'-P-C4' energy: -23.862 flat angles P-C4'-P energy: -16.853 tors. eta vs tors. theta energy: -34.390 Dist. restrs. and SS energy: 3.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -590.280565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.280565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.315350 (E_RNA) where: Base-Base interactions energy: -428.894 where: short stacking energy: -165.524 Base-Backbone interact. energy: -0.002 local terms energy: -161.418994 where: bonds (distance) C4'-P energy: -26.300 bonds (distance) P-C4' energy: -27.991 flat angles C4'-P-C4' energy: -30.840 flat angles P-C4'-P energy: -26.800 tors. eta vs tors. theta energy: -49.488 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: 2, replica: 5 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -580.726151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.726151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.916774 (E_RNA) where: Base-Base interactions energy: -422.032 where: short stacking energy: -161.120 Base-Backbone interact. energy: -0.000 local terms energy: -159.105244 where: bonds (distance) C4'-P energy: -28.881 bonds (distance) P-C4' energy: -30.805 flat angles C4'-P-C4' energy: -28.171 flat angles P-C4'-P energy: -23.960 tors. eta vs tors. theta energy: -47.289 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.221 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -583.864162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.864162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.222980 (E_RNA) where: Base-Base interactions energy: -422.560 where: short stacking energy: -162.232 Base-Backbone interact. energy: -0.006 local terms energy: -161.656883 where: bonds (distance) C4'-P energy: -31.054 bonds (distance) P-C4' energy: -26.524 flat angles C4'-P-C4' energy: -30.025 flat angles P-C4'-P energy: -22.995 tors. eta vs tors. theta energy: -51.060 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -570.938867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.938867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.063742 (E_RNA) where: Base-Base interactions energy: -422.396 where: short stacking energy: -162.371 Base-Backbone interact. energy: -0.167 local terms energy: -148.500959 where: bonds (distance) C4'-P energy: -20.535 bonds (distance) P-C4' energy: -23.811 flat angles C4'-P-C4' energy: -32.066 flat angles P-C4'-P energy: -21.987 tors. eta vs tors. theta energy: -50.102 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -562.356957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.356957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.677667 (E_RNA) where: Base-Base interactions energy: -410.800 where: short stacking energy: -154.735 Base-Backbone interact. energy: -0.002 local terms energy: -152.290885 where: bonds (distance) C4'-P energy: -23.996 bonds (distance) P-C4' energy: -28.147 flat angles C4'-P-C4' energy: -30.864 flat angles P-C4'-P energy: -22.651 tors. eta vs tors. theta energy: -46.633 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.415 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -563.514817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.514817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.326884 (E_RNA) where: Base-Base interactions energy: -402.560 where: short stacking energy: -152.421 Base-Backbone interact. energy: -0.001 local terms energy: -161.765908 where: bonds (distance) C4'-P energy: -26.465 bonds (distance) P-C4' energy: -29.691 flat angles C4'-P-C4' energy: -30.703 flat angles P-C4'-P energy: -23.528 tors. eta vs tors. theta energy: -51.379 Dist. restrs. and SS energy: 0.812 (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: 3 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -537.827921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.827921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.256252 (E_RNA) where: Base-Base interactions energy: -396.076 where: short stacking energy: -144.515 Base-Backbone interact. energy: -0.028 local terms energy: -142.152159 where: bonds (distance) C4'-P energy: -17.098 bonds (distance) P-C4' energy: -27.297 flat angles C4'-P-C4' energy: -28.136 flat angles P-C4'-P energy: -21.937 tors. eta vs tors. theta energy: -47.685 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: 1 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -531.077796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.077796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.405729 (E_RNA) where: Base-Base interactions energy: -394.364 where: short stacking energy: -148.252 Base-Backbone interact. energy: -0.007 local terms energy: -137.035033 where: bonds (distance) C4'-P energy: -19.426 bonds (distance) P-C4' energy: -21.089 flat angles C4'-P-C4' energy: -29.707 flat angles P-C4'-P energy: -18.738 tors. eta vs tors. theta energy: -48.074 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -531.662228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.662228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.937312 (E_RNA) where: Base-Base interactions energy: -386.744 where: short stacking energy: -147.841 Base-Backbone interact. energy: -0.003 local terms energy: -145.340070 where: bonds (distance) C4'-P energy: -22.692 bonds (distance) P-C4' energy: -30.256 flat angles C4'-P-C4' energy: -25.129 flat angles P-C4'-P energy: -18.298 tors. eta vs tors. theta energy: -48.966 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -401.594450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.594450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.248685 (E_RNA) where: Base-Base interactions energy: -295.556 where: short stacking energy: -112.776 Base-Backbone interact. energy: -0.039 local terms energy: -118.653539 where: bonds (distance) C4'-P energy: -12.404 bonds (distance) P-C4' energy: -26.808 flat angles C4'-P-C4' energy: -29.985 flat angles P-C4'-P energy: -16.377 tors. eta vs tors. theta energy: -33.079 Dist. restrs. and SS energy: 12.654 (S_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: 168 Temperature: 0.900000 Total energy: -591.485885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.485885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.649054 (E_RNA) where: Base-Base interactions energy: -434.853 where: short stacking energy: -170.774 Base-Backbone interact. energy: -0.122 local terms energy: -156.674453 where: bonds (distance) C4'-P energy: -26.948 bonds (distance) P-C4' energy: -27.501 flat angles C4'-P-C4' energy: -31.955 flat angles P-C4'-P energy: -21.467 tors. eta vs tors. theta energy: -48.803 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: 168 Temperature: 0.950000 Total energy: -590.931352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.931352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.028498 (E_RNA) where: Base-Base interactions energy: -413.897 where: short stacking energy: -157.416 Base-Backbone interact. energy: -0.001 local terms energy: -177.131185 where: bonds (distance) C4'-P energy: -32.924 bonds (distance) P-C4' energy: -31.546 flat angles C4'-P-C4' energy: -34.740 flat angles P-C4'-P energy: -28.106 tors. eta vs tors. theta energy: -49.814 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -566.818753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.818753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.145248 (E_RNA) where: Base-Base interactions energy: -418.689 where: short stacking energy: -164.979 Base-Backbone interact. energy: -0.251 local terms energy: -148.204919 where: bonds (distance) C4'-P energy: -25.944 bonds (distance) P-C4' energy: -26.184 flat angles C4'-P-C4' energy: -29.393 flat angles P-C4'-P energy: -17.895 tors. eta vs tors. theta energy: -48.790 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: 10 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -571.965657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.965657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.259804 (E_RNA) where: Base-Base interactions energy: -410.391 where: short stacking energy: -156.319 Base-Backbone interact. energy: -0.007 local terms energy: -161.861160 where: bonds (distance) C4'-P energy: -30.748 bonds (distance) P-C4' energy: -32.698 flat angles C4'-P-C4' energy: -31.802 flat angles P-C4'-P energy: -17.277 tors. eta vs tors. theta energy: -49.336 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: 2 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -574.724491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.724491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.880110 (E_RNA) where: Base-Base interactions energy: -418.762 where: short stacking energy: -160.732 Base-Backbone interact. energy: -0.001 local terms energy: -156.116853 where: bonds (distance) C4'-P energy: -26.531 bonds (distance) P-C4' energy: -26.397 flat angles C4'-P-C4' energy: -32.970 flat angles P-C4'-P energy: -24.750 tors. eta vs tors. theta energy: -45.468 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: 6 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -554.164507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.164507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.326967 (E_RNA) where: Base-Base interactions energy: -408.435 where: short stacking energy: -157.360 Base-Backbone interact. energy: -0.043 local terms energy: -145.848945 where: bonds (distance) C4'-P energy: -23.026 bonds (distance) P-C4' energy: -24.153 flat angles C4'-P-C4' energy: -26.258 flat angles P-C4'-P energy: -21.135 tors. eta vs tors. theta energy: -51.278 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: 1 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -535.106907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.106907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.328688 (E_RNA) where: Base-Base interactions energy: -396.233 where: short stacking energy: -154.753 Base-Backbone interact. energy: -0.001 local terms energy: -139.094803 where: bonds (distance) C4'-P energy: -23.523 bonds (distance) P-C4' energy: -23.772 flat angles C4'-P-C4' energy: -25.878 flat angles P-C4'-P energy: -18.605 tors. eta vs tors. theta energy: -47.316 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: 168 Temperature: 1.250000 Total energy: -541.846770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.846770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.577741 (E_RNA) where: Base-Base interactions energy: -394.757 where: short stacking energy: -146.914 Base-Backbone interact. energy: -0.001 local terms energy: -147.819959 where: bonds (distance) C4'-P energy: -19.949 bonds (distance) P-C4' energy: -20.758 flat angles C4'-P-C4' energy: -30.867 flat angles P-C4'-P energy: -27.558 tors. eta vs tors. theta energy: -48.687 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -526.224146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.224146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.431088 (E_RNA) where: Base-Base interactions energy: -384.862 where: short stacking energy: -144.335 Base-Backbone interact. energy: -0.076 local terms energy: -141.492863 where: bonds (distance) C4'-P energy: -26.318 bonds (distance) P-C4' energy: -26.706 flat angles C4'-P-C4' energy: -26.353 flat angles P-C4'-P energy: -18.237 tors. eta vs tors. theta energy: -43.879 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: 10, replica: 4 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -395.679046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.679046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.276760 (E_RNA) where: Base-Base interactions energy: -306.877 where: short stacking energy: -118.431 Base-Backbone interact. energy: -0.415 local terms energy: -100.984913 where: bonds (distance) C4'-P energy: -24.298 bonds (distance) P-C4' energy: -21.179 flat angles C4'-P-C4' energy: -14.330 flat angles P-C4'-P energy: -15.773 tors. eta vs tors. theta energy: -25.405 Dist. restrs. and SS energy: 12.598 (S_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: 169 Temperature: 0.900000 Total energy: -596.303549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.303549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.712792 (E_RNA) where: Base-Base interactions energy: -430.118 where: short stacking energy: -165.241 Base-Backbone interact. energy: -0.001 local terms energy: -166.594270 where: bonds (distance) C4'-P energy: -29.069 bonds (distance) P-C4' energy: -29.145 flat angles C4'-P-C4' energy: -31.514 flat angles P-C4'-P energy: -26.585 tors. eta vs tors. theta energy: -50.282 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: 9 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -587.532274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.532274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.918196 (E_RNA) where: Base-Base interactions energy: -418.869 where: short stacking energy: -161.143 Base-Backbone interact. energy: -0.042 local terms energy: -169.007192 where: bonds (distance) C4'-P energy: -29.559 bonds (distance) P-C4' energy: -30.840 flat angles C4'-P-C4' energy: -34.344 flat angles P-C4'-P energy: -23.951 tors. eta vs tors. theta energy: -50.314 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: 7 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -579.120442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.120442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.254515 (E_RNA) where: Base-Base interactions energy: -423.866 where: short stacking energy: -159.665 Base-Backbone interact. energy: -0.045 local terms energy: -155.342699 where: bonds (distance) C4'-P energy: -25.940 bonds (distance) P-C4' energy: -28.569 flat angles C4'-P-C4' energy: -28.719 flat angles P-C4'-P energy: -21.704 tors. eta vs tors. theta energy: -50.410 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: 169 Temperature: 1.050000 Total energy: -567.837183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.837183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.956980 (E_RNA) where: Base-Base interactions energy: -415.732 where: short stacking energy: -162.187 Base-Backbone interact. energy: -0.019 local terms energy: -153.001120 where: bonds (distance) C4'-P energy: -24.765 bonds (distance) P-C4' energy: -25.684 flat angles C4'-P-C4' energy: -29.113 flat angles P-C4'-P energy: -23.624 tors. eta vs tors. theta energy: -49.816 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.796 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -564.810207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.810207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.133714 (E_RNA) where: Base-Base interactions energy: -417.959 where: short stacking energy: -161.472 Base-Backbone interact. energy: -0.003 local terms energy: -147.171657 where: bonds (distance) C4'-P energy: -27.236 bonds (distance) P-C4' energy: -20.746 flat angles C4'-P-C4' energy: -29.141 flat angles P-C4'-P energy: -19.064 tors. eta vs tors. theta energy: -50.985 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: 1 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -554.470816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.470816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.608165 (E_RNA) where: Base-Base interactions energy: -414.298 where: short stacking energy: -157.386 Base-Backbone interact. energy: -0.018 local terms energy: -140.291862 where: bonds (distance) C4'-P energy: -14.937 bonds (distance) P-C4' energy: -26.338 flat angles C4'-P-C4' energy: -28.791 flat angles P-C4'-P energy: -22.966 tors. eta vs tors. theta energy: -47.260 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: 7, replica: 6 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -533.633182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.633182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.175837 (E_RNA) where: Base-Base interactions energy: -392.609 where: short stacking energy: -150.851 Base-Backbone interact. energy: -0.036 local terms energy: -141.530201 where: bonds (distance) C4'-P energy: -24.201 bonds (distance) P-C4' energy: -22.643 flat angles C4'-P-C4' energy: -24.526 flat angles P-C4'-P energy: -23.343 tors. eta vs tors. theta energy: -46.816 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -541.408523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.408523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.026955 (E_RNA) where: Base-Base interactions energy: -392.095 where: short stacking energy: -150.628 Base-Backbone interact. energy: -0.124 local terms energy: -149.808098 where: bonds (distance) C4'-P energy: -20.910 bonds (distance) P-C4' energy: -31.350 flat angles C4'-P-C4' energy: -27.742 flat angles P-C4'-P energy: -22.321 tors. eta vs tors. theta energy: -47.484 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -525.116636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.116636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.467144 (E_RNA) where: Base-Base interactions energy: -387.861 where: short stacking energy: -144.016 Base-Backbone interact. energy: -0.297 local terms energy: -137.309380 where: bonds (distance) C4'-P energy: -22.017 bonds (distance) P-C4' energy: -26.568 flat angles C4'-P-C4' energy: -25.580 flat angles P-C4'-P energy: -18.548 tors. eta vs tors. theta energy: -44.597 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: 10, replica: 4 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -423.401328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.401328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.746061 (E_RNA) where: Base-Base interactions energy: -324.864 where: short stacking energy: -126.682 Base-Backbone interact. energy: -1.032 local terms energy: -104.850434 where: bonds (distance) C4'-P energy: -19.060 bonds (distance) P-C4' energy: -12.478 flat angles C4'-P-C4' energy: -18.275 flat angles P-C4'-P energy: -18.863 tors. eta vs tors. theta energy: -36.174 Dist. restrs. and SS energy: 7.345 (S_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: -599.465143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.465143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.674979 (E_RNA) where: Base-Base interactions energy: -427.258 where: short stacking energy: -164.808 Base-Backbone interact. energy: -0.001 local terms energy: -172.415530 where: bonds (distance) C4'-P energy: -30.516 bonds (distance) P-C4' energy: -31.480 flat angles C4'-P-C4' energy: -32.633 flat angles P-C4'-P energy: -26.974 tors. eta vs tors. theta energy: -50.813 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: 5 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -575.818709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.818709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.076507 (E_RNA) where: Base-Base interactions energy: -422.418 where: short stacking energy: -160.556 Base-Backbone interact. energy: -0.001 local terms energy: -153.657380 where: bonds (distance) C4'-P energy: -27.085 bonds (distance) P-C4' energy: -27.489 flat angles C4'-P-C4' energy: -30.825 flat angles P-C4'-P energy: -22.277 tors. eta vs tors. theta energy: -45.981 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: 2 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -576.088978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.088978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.448627 (E_RNA) where: Base-Base interactions energy: -409.969 where: short stacking energy: -160.740 Base-Backbone interact. energy: -0.243 local terms energy: -166.236924 where: bonds (distance) C4'-P energy: -32.428 bonds (distance) P-C4' energy: -30.394 flat angles C4'-P-C4' energy: -31.637 flat angles P-C4'-P energy: -24.113 tors. eta vs tors. theta energy: -47.665 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: 4, replica: 7 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -573.220895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.220895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.471126 (E_RNA) where: Base-Base interactions energy: -418.944 where: short stacking energy: -160.064 Base-Backbone interact. energy: -0.001 local terms energy: -154.526040 where: bonds (distance) C4'-P energy: -23.059 bonds (distance) P-C4' energy: -27.387 flat angles C4'-P-C4' energy: -28.348 flat angles P-C4'-P energy: -26.544 tors. eta vs tors. theta energy: -49.189 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: 5, replica: 1 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -557.912542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.912542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.194745 (E_RNA) where: Base-Base interactions energy: -407.458 where: short stacking energy: -155.703 Base-Backbone interact. energy: -0.001 local terms energy: -150.735230 where: bonds (distance) C4'-P energy: -20.495 bonds (distance) P-C4' energy: -29.344 flat angles C4'-P-C4' energy: -27.329 flat angles P-C4'-P energy: -24.311 tors. eta vs tors. theta energy: -49.257 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -552.931856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.931856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.111145 (E_RNA) where: Base-Base interactions energy: -406.343 where: short stacking energy: -153.766 Base-Backbone interact. energy: -0.003 local terms energy: -146.765135 where: bonds (distance) C4'-P energy: -23.282 bonds (distance) P-C4' energy: -20.986 flat angles C4'-P-C4' energy: -31.317 flat angles P-C4'-P energy: -21.216 tors. eta vs tors. theta energy: -49.964 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: 7, replica: 8 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -549.680237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.680237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.944933 (E_RNA) where: Base-Base interactions energy: -400.899 where: short stacking energy: -150.306 Base-Backbone interact. energy: -0.001 local terms energy: -149.044967 where: bonds (distance) C4'-P energy: -21.384 bonds (distance) P-C4' energy: -27.776 flat angles C4'-P-C4' energy: -31.160 flat angles P-C4'-P energy: -18.843 tors. eta vs tors. theta energy: -49.882 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: 8, replica: 6 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -521.866047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.866047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.717010 (E_RNA) where: Base-Base interactions energy: -384.104 where: short stacking energy: -143.598 Base-Backbone interact. energy: -0.013 local terms energy: -138.600063 where: bonds (distance) C4'-P energy: -19.255 bonds (distance) P-C4' energy: -21.716 flat angles C4'-P-C4' energy: -29.061 flat angles P-C4'-P energy: -23.532 tors. eta vs tors. theta energy: -45.036 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -521.731311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.731311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.265836 (E_RNA) where: Base-Base interactions energy: -367.485 where: short stacking energy: -131.722 Base-Backbone interact. energy: -0.106 local terms energy: -154.674758 where: bonds (distance) C4'-P energy: -26.919 bonds (distance) P-C4' energy: -26.471 flat angles C4'-P-C4' energy: -29.994 flat angles P-C4'-P energy: -23.132 tors. eta vs tors. theta energy: -48.159 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: 4 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -428.406080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.406080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.655335 (E_RNA) where: Base-Base interactions energy: -321.232 where: short stacking energy: -114.823 Base-Backbone interact. energy: 0.632 local terms energy: -112.055304 where: bonds (distance) C4'-P energy: -19.383 bonds (distance) P-C4' energy: -8.894 flat angles C4'-P-C4' energy: -32.246 flat angles P-C4'-P energy: -16.122 tors. eta vs tors. theta energy: -35.410 Dist. restrs. and SS energy: 4.249 (S_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: -595.750799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.750799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.163669 (E_RNA) where: Base-Base interactions energy: -425.768 where: short stacking energy: -168.402 Base-Backbone interact. energy: -0.000 local terms energy: -170.394859 where: bonds (distance) C4'-P energy: -29.840 bonds (distance) P-C4' energy: -30.702 flat angles C4'-P-C4' energy: -33.227 flat angles P-C4'-P energy: -25.935 tors. eta vs tors. theta energy: -50.692 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -582.920232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.920232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.126857 (E_RNA) where: Base-Base interactions energy: -415.966 where: short stacking energy: -160.316 Base-Backbone interact. energy: -0.001 local terms energy: -167.159449 where: bonds (distance) C4'-P energy: -27.187 bonds (distance) P-C4' energy: -30.960 flat angles C4'-P-C4' energy: -34.681 flat angles P-C4'-P energy: -25.999 tors. eta vs tors. theta energy: -48.332 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -572.892677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.892677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.169439 (E_RNA) where: Base-Base interactions energy: -422.756 where: short stacking energy: -163.420 Base-Backbone interact. energy: -0.045 local terms energy: -150.368117 where: bonds (distance) C4'-P energy: -28.847 bonds (distance) P-C4' energy: -17.066 flat angles C4'-P-C4' energy: -30.844 flat angles P-C4'-P energy: -24.086 tors. eta vs tors. theta energy: -49.526 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: 1 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -564.222150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.222150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.564502 (E_RNA) where: Base-Base interactions energy: -414.199 where: short stacking energy: -159.075 Base-Backbone interact. energy: -0.004 local terms energy: -150.361890 where: bonds (distance) C4'-P energy: -21.685 bonds (distance) P-C4' energy: -29.284 flat angles C4'-P-C4' energy: -29.401 flat angles P-C4'-P energy: -20.672 tors. eta vs tors. theta energy: -49.319 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: 7 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -561.960149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.960149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.433986 (E_RNA) where: Base-Base interactions energy: -406.488 where: short stacking energy: -154.931 Base-Backbone interact. energy: -0.004 local terms energy: -155.942172 where: bonds (distance) C4'-P energy: -28.964 bonds (distance) P-C4' energy: -31.175 flat angles C4'-P-C4' energy: -25.849 flat angles P-C4'-P energy: -21.098 tors. eta vs tors. theta energy: -48.856 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: 8 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -567.610524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.610524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.915898 (E_RNA) where: Base-Base interactions energy: -409.980 where: short stacking energy: -158.405 Base-Backbone interact. energy: -0.004 local terms energy: -157.931747 where: bonds (distance) C4'-P energy: -30.035 bonds (distance) P-C4' energy: -21.211 flat angles C4'-P-C4' energy: -29.150 flat angles P-C4'-P energy: -25.253 tors. eta vs tors. theta energy: -52.283 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: 171 Temperature: 1.200000 Total energy: -546.396458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.396458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.986452 (E_RNA) where: Base-Base interactions energy: -395.408 where: short stacking energy: -146.573 Base-Backbone interact. energy: -0.246 local terms energy: -151.332462 where: bonds (distance) C4'-P energy: -24.581 bonds (distance) P-C4' energy: -25.197 flat angles C4'-P-C4' energy: -30.891 flat angles P-C4'-P energy: -22.252 tors. eta vs tors. theta energy: -48.412 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: 6 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -525.160607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.160607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.403879 (E_RNA) where: Base-Base interactions energy: -401.336 where: short stacking energy: -148.317 Base-Backbone interact. energy: -0.262 local terms energy: -123.806045 where: bonds (distance) C4'-P energy: -21.241 bonds (distance) P-C4' energy: -12.082 flat angles C4'-P-C4' energy: -24.188 flat angles P-C4'-P energy: -17.125 tors. eta vs tors. theta energy: -49.171 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: 9, replica: 3 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -536.605147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.605147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.962624 (E_RNA) where: Base-Base interactions energy: -381.162 where: short stacking energy: -140.867 Base-Backbone interact. energy: -0.000 local terms energy: -155.799970 where: bonds (distance) C4'-P energy: -28.142 bonds (distance) P-C4' energy: -29.928 flat angles C4'-P-C4' energy: -28.407 flat angles P-C4'-P energy: -23.447 tors. eta vs tors. theta energy: -45.875 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: 171 Temperature: 1.350000 Total energy: -412.860650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.860650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.142059 (E_RNA) where: Base-Base interactions energy: -299.543 where: short stacking energy: -104.204 Base-Backbone interact. energy: -0.198 local terms energy: -118.401568 where: bonds (distance) C4'-P energy: -19.451 bonds (distance) P-C4' energy: -27.482 flat angles C4'-P-C4' energy: -19.580 flat angles P-C4'-P energy: -16.290 tors. eta vs tors. theta energy: -35.598 Dist. restrs. and SS energy: 5.281 (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: 5 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -586.640088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.640088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.552292 (E_RNA) where: Base-Base interactions energy: -429.376 where: short stacking energy: -164.228 Base-Backbone interact. energy: -0.006 local terms energy: -158.170848 where: bonds (distance) C4'-P energy: -30.209 bonds (distance) P-C4' energy: -24.859 flat angles C4'-P-C4' energy: -31.949 flat angles P-C4'-P energy: -21.178 tors. eta vs tors. theta energy: -49.976 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -595.986123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.986123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.413805 (E_RNA) where: Base-Base interactions energy: -432.071 where: short stacking energy: -165.424 Base-Backbone interact. energy: -0.000 local terms energy: -164.342166 where: bonds (distance) C4'-P energy: -25.439 bonds (distance) P-C4' energy: -26.543 flat angles C4'-P-C4' energy: -35.061 flat angles P-C4'-P energy: -27.712 tors. eta vs tors. theta energy: -49.587 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -580.445196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.445196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.635469 (E_RNA) where: Base-Base interactions energy: -424.152 where: short stacking energy: -160.998 Base-Backbone interact. energy: -0.001 local terms energy: -156.482702 where: bonds (distance) C4'-P energy: -23.225 bonds (distance) P-C4' energy: -25.656 flat angles C4'-P-C4' energy: -30.121 flat angles P-C4'-P energy: -27.346 tors. eta vs tors. theta energy: -50.134 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: 4, replica: 2 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -566.989427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.989427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.547037 (E_RNA) where: Base-Base interactions energy: -405.440 where: short stacking energy: -154.699 Base-Backbone interact. energy: 0.859 local terms energy: -162.966097 where: bonds (distance) C4'-P energy: -29.510 bonds (distance) P-C4' energy: -29.057 flat angles C4'-P-C4' energy: -31.645 flat angles P-C4'-P energy: -21.617 tors. eta vs tors. theta energy: -51.137 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: 5, replica: 8 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -572.605504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.605504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.010786 (E_RNA) where: Base-Base interactions energy: -420.913 where: short stacking energy: -162.300 Base-Backbone interact. energy: -0.001 local terms energy: -152.096631 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -22.239 flat angles C4'-P-C4' energy: -31.645 flat angles P-C4'-P energy: -24.421 tors. eta vs tors. theta energy: -49.917 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -564.546618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.546618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.761415 (E_RNA) where: Base-Base interactions energy: -415.632 where: short stacking energy: -156.427 Base-Backbone interact. energy: -0.042 local terms energy: -149.086805 where: bonds (distance) C4'-P energy: -23.784 bonds (distance) P-C4' energy: -24.659 flat angles C4'-P-C4' energy: -31.003 flat angles P-C4'-P energy: -21.859 tors. eta vs tors. theta energy: -47.782 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: 7, replica: 10 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -555.166521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.166521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.710137 (E_RNA) where: Base-Base interactions energy: -409.329 where: short stacking energy: -159.467 Base-Backbone interact. energy: -0.005 local terms energy: -146.376140 where: bonds (distance) C4'-P energy: -22.865 bonds (distance) P-C4' energy: -30.207 flat angles C4'-P-C4' energy: -25.613 flat angles P-C4'-P energy: -20.298 tors. eta vs tors. theta energy: -47.394 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -546.952517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.952517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.134053 (E_RNA) where: Base-Base interactions energy: -397.226 where: short stacking energy: -144.905 Base-Backbone interact. energy: -0.001 local terms energy: -149.906382 where: bonds (distance) C4'-P energy: -23.753 bonds (distance) P-C4' energy: -28.063 flat angles C4'-P-C4' energy: -25.738 flat angles P-C4'-P energy: -23.802 tors. eta vs tors. theta energy: -48.550 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: 9, replica: 3 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -529.129112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.129112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.760344 (E_RNA) where: Base-Base interactions energy: -394.933 where: short stacking energy: -156.419 Base-Backbone interact. energy: -0.002 local terms energy: -134.825623 where: bonds (distance) C4'-P energy: -16.368 bonds (distance) P-C4' energy: -22.867 flat angles C4'-P-C4' energy: -30.956 flat angles P-C4'-P energy: -12.860 tors. eta vs tors. theta energy: -51.774 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: 4 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -415.848106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.848106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.913102 (E_RNA) where: Base-Base interactions energy: -305.325 where: short stacking energy: -111.768 Base-Backbone interact. energy: -0.109 local terms energy: -115.479163 where: bonds (distance) C4'-P energy: -24.589 bonds (distance) P-C4' energy: -24.232 flat angles C4'-P-C4' energy: -22.794 flat angles P-C4'-P energy: -11.458 tors. eta vs tors. theta energy: -32.406 Dist. restrs. and SS energy: 5.065 (S_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: 173 Temperature: 0.900000 Total energy: -588.983814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.983814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.115919 (E_RNA) where: Base-Base interactions energy: -427.004 where: short stacking energy: -161.197 Base-Backbone interact. energy: -0.002 local terms energy: -162.109951 where: bonds (distance) C4'-P energy: -25.549 bonds (distance) P-C4' energy: -27.607 flat angles C4'-P-C4' energy: -35.729 flat angles P-C4'-P energy: -23.897 tors. eta vs tors. theta energy: -49.329 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: 9 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -581.939702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.939702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.034721 (E_RNA) where: Base-Base interactions energy: -427.832 where: short stacking energy: -165.981 Base-Backbone interact. energy: -0.001 local terms energy: -154.201815 where: bonds (distance) C4'-P energy: -23.156 bonds (distance) P-C4' energy: -22.300 flat angles C4'-P-C4' energy: -33.114 flat angles P-C4'-P energy: -26.255 tors. eta vs tors. theta energy: -49.376 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -577.517090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.517090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.715647 (E_RNA) where: Base-Base interactions energy: -425.097 where: short stacking energy: -159.870 Base-Backbone interact. energy: -0.001 local terms energy: -152.618478 where: bonds (distance) C4'-P energy: -24.470 bonds (distance) P-C4' energy: -22.368 flat angles C4'-P-C4' energy: -30.493 flat angles P-C4'-P energy: -25.270 tors. eta vs tors. theta energy: -50.018 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: 8 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -581.033135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.033135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.098267 (E_RNA) where: Base-Base interactions energy: -421.806 where: short stacking energy: -160.065 Base-Backbone interact. energy: -0.005 local terms energy: -159.286951 where: bonds (distance) C4'-P energy: -27.009 bonds (distance) P-C4' energy: -20.910 flat angles C4'-P-C4' energy: -36.498 flat angles P-C4'-P energy: -24.631 tors. eta vs tors. theta energy: -50.240 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: 5, replica: 2 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -569.555228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.555228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.644652 (E_RNA) where: Base-Base interactions energy: -417.735 where: short stacking energy: -155.404 Base-Backbone interact. energy: 0.657 local terms energy: -152.567175 where: bonds (distance) C4'-P energy: -20.501 bonds (distance) P-C4' energy: -27.333 flat angles C4'-P-C4' energy: -31.780 flat angles P-C4'-P energy: -23.858 tors. eta vs tors. theta energy: -49.095 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: 7 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -560.502684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.502684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.758813 (E_RNA) where: Base-Base interactions energy: -414.329 where: short stacking energy: -158.085 Base-Backbone interact. energy: -0.001 local terms energy: -146.428982 where: bonds (distance) C4'-P energy: -26.200 bonds (distance) P-C4' energy: -20.629 flat angles C4'-P-C4' energy: -28.143 flat angles P-C4'-P energy: -21.462 tors. eta vs tors. theta energy: -49.995 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: 10 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -541.084629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.084629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.291491 (E_RNA) where: Base-Base interactions energy: -402.803 where: short stacking energy: -155.498 Base-Backbone interact. energy: -0.008 local terms energy: -138.480729 where: bonds (distance) C4'-P energy: -23.094 bonds (distance) P-C4' energy: -14.122 flat angles C4'-P-C4' energy: -29.972 flat angles P-C4'-P energy: -22.611 tors. eta vs tors. theta energy: -48.682 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: 8, replica: 6 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -549.967457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.967457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.545507 (E_RNA) where: Base-Base interactions energy: -397.309 where: short stacking energy: -148.876 Base-Backbone interact. energy: -0.008 local terms energy: -153.227740 where: bonds (distance) C4'-P energy: -26.616 bonds (distance) P-C4' energy: -28.162 flat angles C4'-P-C4' energy: -31.432 flat angles P-C4'-P energy: -19.099 tors. eta vs tors. theta energy: -47.919 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: 9, replica: 3 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -540.568388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.568388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.974989 (E_RNA) where: Base-Base interactions energy: -408.455 where: short stacking energy: -156.488 Base-Backbone interact. energy: -0.055 local terms energy: -132.464587 where: bonds (distance) C4'-P energy: -24.639 bonds (distance) P-C4' energy: -11.067 flat angles C4'-P-C4' energy: -28.047 flat angles P-C4'-P energy: -21.139 tors. eta vs tors. theta energy: -47.573 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -409.255627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.255627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.468846 (E_RNA) where: Base-Base interactions energy: -299.431 where: short stacking energy: -112.560 Base-Backbone interact. energy: -0.234 local terms energy: -116.803978 where: bonds (distance) C4'-P energy: -20.757 bonds (distance) P-C4' energy: -20.359 flat angles C4'-P-C4' energy: -23.722 flat angles P-C4'-P energy: -17.986 tors. eta vs tors. theta energy: -33.979 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: 1, replica: 5 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -596.471173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.471173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.597694 (E_RNA) where: Base-Base interactions energy: -424.420 where: short stacking energy: -164.618 Base-Backbone interact. energy: -0.000 local terms energy: -172.177375 where: bonds (distance) C4'-P energy: -31.030 bonds (distance) P-C4' energy: -28.267 flat angles C4'-P-C4' energy: -33.506 flat angles P-C4'-P energy: -27.688 tors. eta vs tors. theta energy: -51.687 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -578.264992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.264992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.708728 (E_RNA) where: Base-Base interactions energy: -423.572 where: short stacking energy: -160.136 Base-Backbone interact. energy: -0.292 local terms energy: -154.845401 where: bonds (distance) C4'-P energy: -21.829 bonds (distance) P-C4' energy: -31.827 flat angles C4'-P-C4' energy: -34.688 flat angles P-C4'-P energy: -19.133 tors. eta vs tors. theta energy: -47.369 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: 1 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -593.938064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.938064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.185160 (E_RNA) where: Base-Base interactions energy: -427.430 where: short stacking energy: -165.867 Base-Backbone interact. energy: -0.477 local terms energy: -166.277857 where: bonds (distance) C4'-P energy: -20.905 bonds (distance) P-C4' energy: -31.383 flat angles C4'-P-C4' energy: -33.013 flat angles P-C4'-P energy: -27.800 tors. eta vs tors. theta energy: -53.176 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: 4, replica: 8 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -569.272114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.272114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.442498 (E_RNA) where: Base-Base interactions energy: -417.019 where: short stacking energy: -160.372 Base-Backbone interact. energy: -0.001 local terms energy: -152.422247 where: bonds (distance) C4'-P energy: -24.022 bonds (distance) P-C4' energy: -28.465 flat angles C4'-P-C4' energy: -29.490 flat angles P-C4'-P energy: -21.661 tors. eta vs tors. theta energy: -48.785 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: 7 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -564.520964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.520964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.938930 (E_RNA) where: Base-Base interactions energy: -407.573 where: short stacking energy: -150.220 Base-Backbone interact. energy: -0.000 local terms energy: -157.365219 where: bonds (distance) C4'-P energy: -25.913 bonds (distance) P-C4' energy: -24.714 flat angles C4'-P-C4' energy: -33.034 flat angles P-C4'-P energy: -23.976 tors. eta vs tors. theta energy: -49.729 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: 174 Temperature: 1.150000 Total energy: -559.122122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.122122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.455075 (E_RNA) where: Base-Base interactions energy: -413.198 where: short stacking energy: -159.649 Base-Backbone interact. energy: -0.004 local terms energy: -147.229744 where: bonds (distance) C4'-P energy: -24.684 bonds (distance) P-C4' energy: -25.679 flat angles C4'-P-C4' energy: -29.604 flat angles P-C4'-P energy: -20.730 tors. eta vs tors. theta energy: -46.533 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.977 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -550.959884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.959884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.689579 (E_RNA) where: Base-Base interactions energy: -402.494 where: short stacking energy: -152.080 Base-Backbone interact. energy: -0.123 local terms energy: -149.073287 where: bonds (distance) C4'-P energy: -19.152 bonds (distance) P-C4' energy: -26.658 flat angles C4'-P-C4' energy: -34.227 flat angles P-C4'-P energy: -21.394 tors. eta vs tors. theta energy: -47.642 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: 10 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -532.856404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.856404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.971588 (E_RNA) where: Base-Base interactions energy: -390.086 where: short stacking energy: -142.229 Base-Backbone interact. energy: -0.206 local terms energy: -143.679745 where: bonds (distance) C4'-P energy: -17.335 bonds (distance) P-C4' energy: -23.387 flat angles C4'-P-C4' energy: -31.566 flat angles P-C4'-P energy: -21.577 tors. eta vs tors. theta energy: -49.815 Dist. restrs. and SS energy: 1.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -521.251719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.251719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.761557 (E_RNA) where: Base-Base interactions energy: -399.284 where: short stacking energy: -144.870 Base-Backbone interact. energy: -0.003 local terms energy: -122.474741 where: bonds (distance) C4'-P energy: -21.618 bonds (distance) P-C4' energy: -17.872 flat angles C4'-P-C4' energy: -24.934 flat angles P-C4'-P energy: -13.319 tors. eta vs tors. theta energy: -44.731 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: 10, replica: 4 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -396.799739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.799739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.629911 (E_RNA) where: Base-Base interactions energy: -285.749 where: short stacking energy: -110.735 Base-Backbone interact. energy: -0.278 local terms energy: -116.603010 where: bonds (distance) C4'-P energy: -22.866 bonds (distance) P-C4' energy: -23.522 flat angles C4'-P-C4' energy: -21.489 flat angles P-C4'-P energy: -14.823 tors. eta vs tors. theta energy: -33.902 Dist. restrs. and SS energy: 5.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -589.452985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.452985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.522612 (E_RNA) where: Base-Base interactions energy: -423.109 where: short stacking energy: -158.928 Base-Backbone interact. energy: -0.003 local terms energy: -166.410294 where: bonds (distance) C4'-P energy: -33.011 bonds (distance) P-C4' energy: -25.100 flat angles C4'-P-C4' energy: -33.503 flat angles P-C4'-P energy: -25.357 tors. eta vs tors. theta energy: -49.440 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: 9 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -590.672893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.672893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.246878 (E_RNA) where: Base-Base interactions energy: -424.467 where: short stacking energy: -161.808 Base-Backbone interact. energy: -0.579 local terms energy: -166.200754 where: bonds (distance) C4'-P energy: -29.615 bonds (distance) P-C4' energy: -33.243 flat angles C4'-P-C4' energy: -30.990 flat angles P-C4'-P energy: -21.488 tors. eta vs tors. theta energy: -50.865 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: 3, replica: 1 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -579.503807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.503807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.593372 (E_RNA) where: Base-Base interactions energy: -420.749 where: short stacking energy: -164.004 Base-Backbone interact. energy: -0.003 local terms energy: -158.841020 where: bonds (distance) C4'-P energy: -23.233 bonds (distance) P-C4' energy: -30.711 flat angles C4'-P-C4' energy: -32.082 flat angles P-C4'-P energy: -23.377 tors. eta vs tors. theta energy: -49.438 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -578.225282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.225282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.606939 (E_RNA) where: Base-Base interactions energy: -411.610 where: short stacking energy: -153.083 Base-Backbone interact. energy: -0.000 local terms energy: -166.996822 where: bonds (distance) C4'-P energy: -33.038 bonds (distance) P-C4' energy: -24.955 flat angles C4'-P-C4' energy: -31.413 flat angles P-C4'-P energy: -27.215 tors. eta vs tors. theta energy: -50.376 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: 5, replica: 7 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -569.040266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.040266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.559277 (E_RNA) where: Base-Base interactions energy: -417.052 where: short stacking energy: -159.610 Base-Backbone interact. energy: -0.000 local terms energy: -152.506714 where: bonds (distance) C4'-P energy: -22.981 bonds (distance) P-C4' energy: -27.659 flat angles C4'-P-C4' energy: -29.626 flat angles P-C4'-P energy: -22.110 tors. eta vs tors. theta energy: -50.131 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: 6, replica: 2 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -548.743956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.743956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.004067 (E_RNA) where: Base-Base interactions energy: -407.523 where: short stacking energy: -159.323 Base-Backbone interact. energy: -0.043 local terms energy: -141.438484 where: bonds (distance) C4'-P energy: -20.054 bonds (distance) P-C4' energy: -23.845 flat angles C4'-P-C4' energy: -31.278 flat angles P-C4'-P energy: -17.799 tors. eta vs tors. theta energy: -48.463 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: 6 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -556.277019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.277019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.853908 (E_RNA) where: Base-Base interactions energy: -405.096 where: short stacking energy: -152.727 Base-Backbone interact. energy: -0.005 local terms energy: -151.752630 where: bonds (distance) C4'-P energy: -24.704 bonds (distance) P-C4' energy: -27.048 flat angles C4'-P-C4' energy: -30.688 flat angles P-C4'-P energy: -21.548 tors. eta vs tors. theta energy: -47.764 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -536.852051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.852051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.269160 (E_RNA) where: Base-Base interactions energy: -396.081 where: short stacking energy: -148.598 Base-Backbone interact. energy: -0.011 local terms energy: -141.205793 where: bonds (distance) C4'-P energy: -22.259 bonds (distance) P-C4' energy: -23.023 flat angles C4'-P-C4' energy: -29.458 flat angles P-C4'-P energy: -16.993 tors. eta vs tors. theta energy: -49.473 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -514.751268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.751268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.362297 (E_RNA) where: Base-Base interactions energy: -375.079 where: short stacking energy: -145.617 Base-Backbone interact. energy: -0.155 local terms energy: -140.128335 where: bonds (distance) C4'-P energy: -24.956 bonds (distance) P-C4' energy: -25.422 flat angles C4'-P-C4' energy: -28.059 flat angles P-C4'-P energy: -14.912 tors. eta vs tors. theta energy: -46.779 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: 10, replica: 4 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -426.786982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.786982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.813537 (E_RNA) where: Base-Base interactions energy: -325.158 where: short stacking energy: -125.179 Base-Backbone interact. energy: 0.233 local terms energy: -108.888953 where: bonds (distance) C4'-P energy: -21.097 bonds (distance) P-C4' energy: -18.186 flat angles C4'-P-C4' energy: -20.066 flat angles P-C4'-P energy: -9.680 tors. eta vs tors. theta energy: -39.860 Dist. restrs. and SS energy: 7.027 (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: 9 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -587.209998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.209998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.505589 (E_RNA) where: Base-Base interactions energy: -425.248 where: short stacking energy: -164.168 Base-Backbone interact. energy: -0.001 local terms energy: -162.256718 where: bonds (distance) C4'-P energy: -24.737 bonds (distance) P-C4' energy: -30.802 flat angles C4'-P-C4' energy: -31.380 flat angles P-C4'-P energy: -25.372 tors. eta vs tors. theta energy: -49.966 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: 2, replica: 5 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -584.057335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.057335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.303576 (E_RNA) where: Base-Base interactions energy: -417.884 where: short stacking energy: -159.741 Base-Backbone interact. energy: -0.003 local terms energy: -166.770848 where: bonds (distance) C4'-P energy: -27.743 bonds (distance) P-C4' energy: -28.715 flat angles C4'-P-C4' energy: -36.977 flat angles P-C4'-P energy: -25.133 tors. eta vs tors. theta energy: -48.204 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.354 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -582.589695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.589695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.856452 (E_RNA) where: Base-Base interactions energy: -422.478 where: short stacking energy: -160.357 Base-Backbone interact. energy: -0.050 local terms energy: -160.328388 where: bonds (distance) C4'-P energy: -25.648 bonds (distance) P-C4' energy: -29.773 flat angles C4'-P-C4' energy: -32.159 flat angles P-C4'-P energy: -24.925 tors. eta vs tors. theta energy: -47.823 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: 1 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -573.916000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.916000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.209903 (E_RNA) where: Base-Base interactions energy: -419.337 where: short stacking energy: -153.505 Base-Backbone interact. energy: -0.041 local terms energy: -156.065095 where: bonds (distance) C4'-P energy: -23.114 bonds (distance) P-C4' energy: -29.983 flat angles C4'-P-C4' energy: -29.287 flat angles P-C4'-P energy: -23.133 tors. eta vs tors. theta energy: -50.548 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.233 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -560.475784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.475784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.729195 (E_RNA) where: Base-Base interactions energy: -410.906 where: short stacking energy: -154.492 Base-Backbone interact. energy: -0.039 local terms energy: -149.784920 where: bonds (distance) C4'-P energy: -25.599 bonds (distance) P-C4' energy: -28.772 flat angles C4'-P-C4' energy: -29.042 flat angles P-C4'-P energy: -18.712 tors. eta vs tors. theta energy: -47.660 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -547.976946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.976946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.614125 (E_RNA) where: Base-Base interactions energy: -401.716 where: short stacking energy: -152.532 Base-Backbone interact. energy: -0.060 local terms energy: -146.838537 where: bonds (distance) C4'-P energy: -27.018 bonds (distance) P-C4' energy: -21.137 flat angles C4'-P-C4' energy: -30.434 flat angles P-C4'-P energy: -20.287 tors. eta vs tors. theta energy: -47.962 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: 7, replica: 6 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -545.188074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.188074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.247392 (E_RNA) where: Base-Base interactions energy: -399.812 where: short stacking energy: -147.338 Base-Backbone interact. energy: -0.166 local terms energy: -145.269849 where: bonds (distance) C4'-P energy: -21.866 bonds (distance) P-C4' energy: -22.383 flat angles C4'-P-C4' energy: -30.332 flat angles P-C4'-P energy: -22.317 tors. eta vs tors. theta energy: -48.372 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: 3 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -530.975358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.975358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.544895 (E_RNA) where: Base-Base interactions energy: -379.698 where: short stacking energy: -133.906 Base-Backbone interact. energy: -0.001 local terms energy: -151.845055 where: bonds (distance) C4'-P energy: -19.133 bonds (distance) P-C4' energy: -29.564 flat angles C4'-P-C4' energy: -31.021 flat angles P-C4'-P energy: -27.022 tors. eta vs tors. theta energy: -45.105 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -510.225389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.225389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.884966 (E_RNA) where: Base-Base interactions energy: -382.323 where: short stacking energy: -143.010 Base-Backbone interact. energy: -0.020 local terms energy: -128.542102 where: bonds (distance) C4'-P energy: -22.953 bonds (distance) P-C4' energy: -24.088 flat angles C4'-P-C4' energy: -23.974 flat angles P-C4'-P energy: -13.609 tors. eta vs tors. theta energy: -43.917 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: 10, replica: 4 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -429.276160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.276160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.416184 (E_RNA) where: Base-Base interactions energy: -315.465 where: short stacking energy: -109.342 Base-Backbone interact. energy: -0.345 local terms energy: -117.607014 where: bonds (distance) C4'-P energy: -18.179 bonds (distance) P-C4' energy: -22.574 flat angles C4'-P-C4' energy: -18.556 flat angles P-C4'-P energy: -24.814 tors. eta vs tors. theta energy: -33.484 Dist. restrs. and SS energy: 4.140 (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: 177 Temperature: 0.900000 Total energy: -580.782258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.782258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.115183 (E_RNA) where: Base-Base interactions energy: -424.155 where: short stacking energy: -160.026 Base-Backbone interact. energy: -0.002 local terms energy: -156.958927 where: bonds (distance) C4'-P energy: -25.723 bonds (distance) P-C4' energy: -27.914 flat angles C4'-P-C4' energy: -30.897 flat angles P-C4'-P energy: -22.689 tors. eta vs tors. theta energy: -49.735 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: 8 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -589.058083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.058083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.061607 (E_RNA) where: Base-Base interactions energy: -421.951 where: short stacking energy: -156.610 Base-Backbone interact. energy: -0.000 local terms energy: -167.109866 where: bonds (distance) C4'-P energy: -30.924 bonds (distance) P-C4' energy: -28.136 flat angles C4'-P-C4' energy: -33.093 flat angles P-C4'-P energy: -25.617 tors. eta vs tors. theta energy: -49.339 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: 3, replica: 5 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -576.183151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.183151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.642783 (E_RNA) where: Base-Base interactions energy: -419.882 where: short stacking energy: -160.994 Base-Backbone interact. energy: -0.001 local terms energy: -156.779922 where: bonds (distance) C4'-P energy: -24.405 bonds (distance) P-C4' energy: -32.589 flat angles C4'-P-C4' energy: -28.005 flat angles P-C4'-P energy: -21.694 tors. eta vs tors. theta energy: -50.086 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -570.294476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.294476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.913322 (E_RNA) where: Base-Base interactions energy: -408.415 where: short stacking energy: -157.490 Base-Backbone interact. energy: -0.001 local terms energy: -162.498098 where: bonds (distance) C4'-P energy: -24.853 bonds (distance) P-C4' energy: -28.117 flat angles C4'-P-C4' energy: -35.410 flat angles P-C4'-P energy: -24.848 tors. eta vs tors. theta energy: -49.270 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -548.682081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.682081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.406655 (E_RNA) where: Base-Base interactions energy: -411.275 where: short stacking energy: -158.014 Base-Backbone interact. energy: -0.011 local terms energy: -139.315944 where: bonds (distance) C4'-P energy: -21.544 bonds (distance) P-C4' energy: -24.942 flat angles C4'-P-C4' energy: -25.580 flat angles P-C4'-P energy: -18.245 tors. eta vs tors. theta energy: -49.005 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.195 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -550.316617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.316617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.967819 (E_RNA) where: Base-Base interactions energy: -406.798 where: short stacking energy: -156.045 Base-Backbone interact. energy: -0.123 local terms energy: -144.070834 where: bonds (distance) C4'-P energy: -15.502 bonds (distance) P-C4' energy: -24.267 flat angles C4'-P-C4' energy: -31.949 flat angles P-C4'-P energy: -22.836 tors. eta vs tors. theta energy: -49.516 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -544.449350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.449350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.131679 (E_RNA) where: Base-Base interactions energy: -409.517 where: short stacking energy: -160.528 Base-Backbone interact. energy: -0.005 local terms energy: -135.608911 where: bonds (distance) C4'-P energy: -19.818 bonds (distance) P-C4' energy: -16.756 flat angles C4'-P-C4' energy: -31.347 flat angles P-C4'-P energy: -16.721 tors. eta vs tors. theta energy: -50.968 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: 8, replica: 10 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -523.466514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.466514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.799651 (E_RNA) where: Base-Base interactions energy: -379.222 where: short stacking energy: -142.687 Base-Backbone interact. energy: -0.001 local terms energy: -144.576434 where: bonds (distance) C4'-P energy: -29.237 bonds (distance) P-C4' energy: -20.068 flat angles C4'-P-C4' energy: -30.341 flat angles P-C4'-P energy: -18.609 tors. eta vs tors. theta energy: -46.321 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: 3 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -531.751345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.751345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.950716 (E_RNA) where: Base-Base interactions energy: -405.942 where: short stacking energy: -154.728 Base-Backbone interact. energy: -0.294 local terms energy: -125.715101 where: bonds (distance) C4'-P energy: -13.213 bonds (distance) P-C4' energy: -25.697 flat angles C4'-P-C4' energy: -23.609 flat angles P-C4'-P energy: -16.067 tors. eta vs tors. theta energy: -47.129 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: 4 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -430.562923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.562923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.931458 (E_RNA) where: Base-Base interactions energy: -306.007 where: short stacking energy: -118.856 Base-Backbone interact. energy: -0.118 local terms energy: -132.806652 where: bonds (distance) C4'-P energy: -25.966 bonds (distance) P-C4' energy: -29.617 flat angles C4'-P-C4' energy: -22.167 flat angles P-C4'-P energy: -17.757 tors. eta vs tors. theta energy: -37.300 Dist. restrs. and SS energy: 8.369 (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: 8 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -590.472842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.472842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.490602 (E_RNA) where: Base-Base interactions energy: -432.282 where: short stacking energy: -165.990 Base-Backbone interact. energy: -0.000 local terms energy: -159.280162 where: bonds (distance) C4'-P energy: -26.661 bonds (distance) P-C4' energy: -26.599 flat angles C4'-P-C4' energy: -32.674 flat angles P-C4'-P energy: -21.976 tors. eta vs tors. theta energy: -51.370 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.072 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -582.331582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.331582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.653574 (E_RNA) where: Base-Base interactions energy: -426.373 where: short stacking energy: -161.873 Base-Backbone interact. energy: -0.002 local terms energy: -156.278699 where: bonds (distance) C4'-P energy: -29.870 bonds (distance) P-C4' energy: -26.327 flat angles C4'-P-C4' energy: -26.414 flat angles P-C4'-P energy: -24.285 tors. eta vs tors. theta energy: -49.383 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: 5 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -576.848149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.848149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.056843 (E_RNA) where: Base-Base interactions energy: -414.566 where: short stacking energy: -159.190 Base-Backbone interact. energy: -0.001 local terms energy: -162.490365 where: bonds (distance) C4'-P energy: -28.465 bonds (distance) P-C4' energy: -30.109 flat angles C4'-P-C4' energy: -29.569 flat angles P-C4'-P energy: -23.286 tors. eta vs tors. theta energy: -51.061 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: 1 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -572.006522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.006522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.374332 (E_RNA) where: Base-Base interactions energy: -418.912 where: short stacking energy: -159.752 Base-Backbone interact. energy: -0.001 local terms energy: -154.723430 where: bonds (distance) C4'-P energy: -27.838 bonds (distance) P-C4' energy: -23.434 flat angles C4'-P-C4' energy: -30.969 flat angles P-C4'-P energy: -23.976 tors. eta vs tors. theta energy: -48.506 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.262 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -564.455426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.455426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.776934 (E_RNA) where: Base-Base interactions energy: -407.919 where: short stacking energy: -156.788 Base-Backbone interact. energy: -0.000 local terms energy: -156.857867 where: bonds (distance) C4'-P energy: -29.112 bonds (distance) P-C4' energy: -22.363 flat angles C4'-P-C4' energy: -34.646 flat angles P-C4'-P energy: -19.046 tors. eta vs tors. theta energy: -51.691 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: 178 Temperature: 1.150000 Total energy: -547.477111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.477111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.866452 (E_RNA) where: Base-Base interactions energy: -399.674 where: short stacking energy: -150.970 Base-Backbone interact. energy: -0.380 local terms energy: -148.121483 where: bonds (distance) C4'-P energy: -21.242 bonds (distance) P-C4' energy: -27.518 flat angles C4'-P-C4' energy: -27.762 flat angles P-C4'-P energy: -22.259 tors. eta vs tors. theta energy: -49.340 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.309 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -550.896039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.896039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.431917 (E_RNA) where: Base-Base interactions energy: -403.212 where: short stacking energy: -146.402 Base-Backbone interact. energy: -0.002 local terms energy: -148.218147 where: bonds (distance) C4'-P energy: -23.700 bonds (distance) P-C4' energy: -26.887 flat angles C4'-P-C4' energy: -32.143 flat angles P-C4'-P energy: -13.880 tors. eta vs tors. theta energy: -51.608 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: 10 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -546.350898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.350898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.999145 (E_RNA) where: Base-Base interactions energy: -403.008 where: short stacking energy: -159.346 Base-Backbone interact. energy: -0.003 local terms energy: -143.988237 where: bonds (distance) C4'-P energy: -30.172 bonds (distance) P-C4' energy: -22.244 flat angles C4'-P-C4' energy: -26.061 flat angles P-C4'-P energy: -19.359 tors. eta vs tors. theta energy: -46.153 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: 9, replica: 3 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -523.656484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.656484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.290186 (E_RNA) where: Base-Base interactions energy: -394.790 where: short stacking energy: -148.754 Base-Backbone interact. energy: -0.015 local terms energy: -129.484946 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -25.849 flat angles C4'-P-C4' energy: -17.412 flat angles P-C4'-P energy: -15.463 tors. eta vs tors. theta energy: -44.924 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -432.297111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.297111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.280745 (E_RNA) where: Base-Base interactions energy: -303.790 where: short stacking energy: -114.572 Base-Backbone interact. energy: -0.306 local terms energy: -135.185480 where: bonds (distance) C4'-P energy: -25.219 bonds (distance) P-C4' energy: -26.178 flat angles C4'-P-C4' energy: -23.923 flat angles P-C4'-P energy: -21.926 tors. eta vs tors. theta energy: -37.940 Dist. restrs. and SS energy: 6.984 (S_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: 179 Temperature: 0.900000 Total energy: -589.636340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.636340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.828737 (E_RNA) where: Base-Base interactions energy: -430.031 where: short stacking energy: -164.205 Base-Backbone interact. energy: -0.002 local terms energy: -159.796437 where: bonds (distance) C4'-P energy: -28.119 bonds (distance) P-C4' energy: -28.741 flat angles C4'-P-C4' energy: -28.666 flat angles P-C4'-P energy: -26.217 tors. eta vs tors. theta energy: -48.054 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: 5 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -584.873583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.873583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.046550 (E_RNA) where: Base-Base interactions energy: -425.883 where: short stacking energy: -165.110 Base-Backbone interact. energy: -0.002 local terms energy: -159.162252 where: bonds (distance) C4'-P energy: -31.943 bonds (distance) P-C4' energy: -25.618 flat angles C4'-P-C4' energy: -28.221 flat angles P-C4'-P energy: -24.156 tors. eta vs tors. theta energy: -49.224 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: 9 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -574.615928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.615928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.245000 (E_RNA) where: Base-Base interactions energy: -423.860 where: short stacking energy: -165.696 Base-Backbone interact. energy: -0.003 local terms energy: -151.482556 where: bonds (distance) C4'-P energy: -22.898 bonds (distance) P-C4' energy: -26.999 flat angles C4'-P-C4' energy: -29.445 flat angles P-C4'-P energy: -21.996 tors. eta vs tors. theta energy: -50.144 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -575.500156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.500156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.718344 (E_RNA) where: Base-Base interactions energy: -424.168 where: short stacking energy: -161.434 Base-Backbone interact. energy: -0.576 local terms energy: -150.974341 where: bonds (distance) C4'-P energy: -19.851 bonds (distance) P-C4' energy: -26.505 flat angles C4'-P-C4' energy: -31.583 flat angles P-C4'-P energy: -25.608 tors. eta vs tors. theta energy: -47.427 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: 5, replica: 6 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -562.242441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.242441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.304606 (E_RNA) where: Base-Base interactions energy: -404.483 where: short stacking energy: -159.279 Base-Backbone interact. energy: -0.001 local terms energy: -158.820966 where: bonds (distance) C4'-P energy: -25.143 bonds (distance) P-C4' energy: -27.275 flat angles C4'-P-C4' energy: -32.698 flat angles P-C4'-P energy: -22.993 tors. eta vs tors. theta energy: -50.712 Dist. restrs. and SS energy: 1.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -545.702036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.702036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.160019 (E_RNA) where: Base-Base interactions energy: -402.054 where: short stacking energy: -154.659 Base-Backbone interact. energy: 0.216 local terms energy: -144.321989 where: bonds (distance) C4'-P energy: -23.551 bonds (distance) P-C4' energy: -21.480 flat angles C4'-P-C4' energy: -32.539 flat angles P-C4'-P energy: -20.525 tors. eta vs tors. theta energy: -46.228 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: 7, replica: 2 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -551.988593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.988593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.510355 (E_RNA) where: Base-Base interactions energy: -407.106 where: short stacking energy: -156.410 Base-Backbone interact. energy: -0.042 local terms energy: -146.103636 where: bonds (distance) C4'-P energy: -26.340 bonds (distance) P-C4' energy: -20.707 flat angles C4'-P-C4' energy: -28.931 flat angles P-C4'-P energy: -20.393 tors. eta vs tors. theta energy: -49.732 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.742 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -533.872633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.872633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.311585 (E_RNA) where: Base-Base interactions energy: -394.410 where: short stacking energy: -148.456 Base-Backbone interact. energy: -0.011 local terms energy: -139.890512 where: bonds (distance) C4'-P energy: -30.099 bonds (distance) P-C4' energy: -22.716 flat angles C4'-P-C4' energy: -23.225 flat angles P-C4'-P energy: -18.280 tors. eta vs tors. theta energy: -45.572 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: 10 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -531.428450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.428450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.560020 (E_RNA) where: Base-Base interactions energy: -392.597 where: short stacking energy: -151.847 Base-Backbone interact. energy: -0.001 local terms energy: -139.962418 where: bonds (distance) C4'-P energy: -13.270 bonds (distance) P-C4' energy: -26.554 flat angles C4'-P-C4' energy: -32.257 flat angles P-C4'-P energy: -17.177 tors. eta vs tors. theta energy: -50.704 Dist. restrs. and SS energy: 1.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -435.392180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.392180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.406627 (E_RNA) where: Base-Base interactions energy: -323.737 where: short stacking energy: -117.609 Base-Backbone interact. energy: 0.151 local terms energy: -117.820479 where: bonds (distance) C4'-P energy: -14.921 bonds (distance) P-C4' energy: -27.464 flat angles C4'-P-C4' energy: -25.481 flat angles P-C4'-P energy: -15.635 tors. eta vs tors. theta energy: -34.320 Dist. restrs. and SS energy: 6.014 (S_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: 180 Temperature: 0.900000 Total energy: -598.230586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.230586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.536634 (E_RNA) where: Base-Base interactions energy: -426.431 where: short stacking energy: -161.794 Base-Backbone interact. energy: -0.001 local terms energy: -172.612660 where: bonds (distance) C4'-P energy: -28.956 bonds (distance) P-C4' energy: -31.761 flat angles C4'-P-C4' energy: -34.568 flat angles P-C4'-P energy: -26.012 tors. eta vs tors. theta energy: -51.316 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.508 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -580.672604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.672604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.867692 (E_RNA) where: Base-Base interactions energy: -421.117 where: short stacking energy: -156.965 Base-Backbone interact. energy: -0.001 local terms energy: -159.749425 where: bonds (distance) C4'-P energy: -25.267 bonds (distance) P-C4' energy: -31.073 flat angles C4'-P-C4' energy: -29.484 flat angles P-C4'-P energy: -23.367 tors. eta vs tors. theta energy: -50.558 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: 9 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -574.873855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.873855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.356101 (E_RNA) where: Base-Base interactions energy: -409.597 where: short stacking energy: -151.272 Base-Backbone interact. energy: -0.044 local terms energy: -166.571478 where: bonds (distance) C4'-P energy: -28.273 bonds (distance) P-C4' energy: -24.958 flat angles C4'-P-C4' energy: -34.154 flat angles P-C4'-P energy: -26.733 tors. eta vs tors. theta energy: -52.453 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.857 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -570.012632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.012632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.341063 (E_RNA) where: Base-Base interactions energy: -413.659 where: short stacking energy: -158.598 Base-Backbone interact. energy: -0.043 local terms energy: -156.638451 where: bonds (distance) C4'-P energy: -26.918 bonds (distance) P-C4' energy: -21.950 flat angles C4'-P-C4' energy: -31.356 flat angles P-C4'-P energy: -24.542 tors. eta vs tors. theta energy: -51.873 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: 180 Temperature: 1.100000 Total energy: -559.979213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.979213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.065853 (E_RNA) where: Base-Base interactions energy: -406.875 where: short stacking energy: -154.715 Base-Backbone interact. energy: -0.002 local terms energy: -153.189693 where: bonds (distance) C4'-P energy: -27.540 bonds (distance) P-C4' energy: -29.145 flat angles C4'-P-C4' energy: -26.149 flat angles P-C4'-P energy: -22.165 tors. eta vs tors. theta energy: -48.191 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: 7 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -546.846269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.846269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.998996 (E_RNA) where: Base-Base interactions energy: -406.448 where: short stacking energy: -149.432 Base-Backbone interact. energy: -0.395 local terms energy: -140.156225 where: bonds (distance) C4'-P energy: -19.766 bonds (distance) P-C4' energy: -21.877 flat angles C4'-P-C4' energy: -26.566 flat angles P-C4'-P energy: -23.862 tors. eta vs tors. theta energy: -48.086 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: 3 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -539.712626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.712626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.978866 (E_RNA) where: Base-Base interactions energy: -405.594 where: short stacking energy: -149.666 Base-Backbone interact. energy: -0.004 local terms energy: -134.380651 where: bonds (distance) C4'-P energy: -25.787 bonds (distance) P-C4' energy: -15.368 flat angles C4'-P-C4' energy: -24.105 flat angles P-C4'-P energy: -21.042 tors. eta vs tors. theta energy: -48.078 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: 180 Temperature: 1.250000 Total energy: -536.055921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.055921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.410289 (E_RNA) where: Base-Base interactions energy: -393.219 where: short stacking energy: -155.261 Base-Backbone interact. energy: -0.005 local terms energy: -144.186325 where: bonds (distance) C4'-P energy: -19.928 bonds (distance) P-C4' energy: -25.326 flat angles C4'-P-C4' energy: -29.358 flat angles P-C4'-P energy: -20.831 tors. eta vs tors. theta energy: -48.744 Dist. restrs. and SS energy: 1.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -516.556391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.556391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.490566 (E_RNA) where: Base-Base interactions energy: -396.180 where: short stacking energy: -156.965 Base-Backbone interact. energy: 2.352 local terms energy: -123.662246 where: bonds (distance) C4'-P energy: -4.218 bonds (distance) P-C4' energy: -25.265 flat angles C4'-P-C4' energy: -27.609 flat angles P-C4'-P energy: -18.900 tors. eta vs tors. theta energy: -47.671 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: 4 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -447.437241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.437241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.340417 (E_RNA) where: Base-Base interactions energy: -332.508 where: short stacking energy: -112.858 Base-Backbone interact. energy: -0.261 local terms energy: -115.571585 where: bonds (distance) C4'-P energy: -20.262 bonds (distance) P-C4' energy: -19.762 flat angles C4'-P-C4' energy: -21.309 flat angles P-C4'-P energy: -20.605 tors. eta vs tors. theta energy: -33.634 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -588.162700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.162700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.521849 (E_RNA) where: Base-Base interactions energy: -425.324 where: short stacking energy: -163.084 Base-Backbone interact. energy: -0.001 local terms energy: -163.196312 where: bonds (distance) C4'-P energy: -24.906 bonds (distance) P-C4' energy: -32.900 flat angles C4'-P-C4' energy: -32.672 flat angles P-C4'-P energy: -22.117 tors. eta vs tors. theta energy: -50.600 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -590.776286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.776286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.085093 (E_RNA) where: Base-Base interactions energy: -432.835 where: short stacking energy: -165.440 Base-Backbone interact. energy: -0.002 local terms energy: -158.248065 where: bonds (distance) C4'-P energy: -20.318 bonds (distance) P-C4' energy: -28.793 flat angles C4'-P-C4' energy: -33.568 flat angles P-C4'-P energy: -24.563 tors. eta vs tors. theta energy: -51.006 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: 3, replica: 5 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -577.119867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.119867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.350161 (E_RNA) where: Base-Base interactions energy: -426.857 where: short stacking energy: -158.817 Base-Backbone interact. energy: -0.002 local terms energy: -150.491366 where: bonds (distance) C4'-P energy: -22.393 bonds (distance) P-C4' energy: -24.826 flat angles C4'-P-C4' energy: -28.744 flat angles P-C4'-P energy: -22.623 tors. eta vs tors. theta energy: -51.905 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: 1 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -572.621466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.621466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.045702 (E_RNA) where: Base-Base interactions energy: -417.171 where: short stacking energy: -156.823 Base-Backbone interact. energy: -0.003 local terms energy: -155.871488 where: bonds (distance) C4'-P energy: -24.846 bonds (distance) P-C4' energy: -27.286 flat angles C4'-P-C4' energy: -33.864 flat angles P-C4'-P energy: -21.325 tors. eta vs tors. theta energy: -48.551 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -567.577346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.577346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.809689 (E_RNA) where: Base-Base interactions energy: -412.779 where: short stacking energy: -159.121 Base-Backbone interact. energy: -0.002 local terms energy: -155.028445 where: bonds (distance) C4'-P energy: -22.203 bonds (distance) P-C4' energy: -25.791 flat angles C4'-P-C4' energy: -32.341 flat angles P-C4'-P energy: -23.498 tors. eta vs tors. theta energy: -51.196 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -551.926485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.926485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.289460 (E_RNA) where: Base-Base interactions energy: -408.368 where: short stacking energy: -157.232 Base-Backbone interact. energy: -0.001 local terms energy: -143.921315 where: bonds (distance) C4'-P energy: -25.663 bonds (distance) P-C4' energy: -21.156 flat angles C4'-P-C4' energy: -27.989 flat angles P-C4'-P energy: -21.391 tors. eta vs tors. theta energy: -47.722 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -531.906581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.906581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.189617 (E_RNA) where: Base-Base interactions energy: -396.696 where: short stacking energy: -150.260 Base-Backbone interact. energy: -0.001 local terms energy: -135.492354 where: bonds (distance) C4'-P energy: -20.219 bonds (distance) P-C4' energy: -17.911 flat angles C4'-P-C4' energy: -31.216 flat angles P-C4'-P energy: -19.413 tors. eta vs tors. theta energy: -46.733 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: 10 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -544.139707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.139707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.401540 (E_RNA) where: Base-Base interactions energy: -402.355 where: short stacking energy: -156.908 Base-Backbone interact. energy: -0.004 local terms energy: -142.042795 where: bonds (distance) C4'-P energy: -21.217 bonds (distance) P-C4' energy: -24.019 flat angles C4'-P-C4' energy: -26.927 flat angles P-C4'-P energy: -20.831 tors. eta vs tors. theta energy: -49.049 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: 2 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -539.773251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.773251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.402522 (E_RNA) where: Base-Base interactions energy: -396.078 where: short stacking energy: -149.008 Base-Backbone interact. energy: 1.168 local terms energy: -145.492865 where: bonds (distance) C4'-P energy: -23.241 bonds (distance) P-C4' energy: -21.081 flat angles C4'-P-C4' energy: -31.303 flat angles P-C4'-P energy: -20.368 tors. eta vs tors. theta energy: -49.500 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -432.344073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.344073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.277171 (E_RNA) where: Base-Base interactions energy: -320.234 where: short stacking energy: -126.847 Base-Backbone interact. energy: -0.693 local terms energy: -117.350810 where: bonds (distance) C4'-P energy: -16.155 bonds (distance) P-C4' energy: -24.611 flat angles C4'-P-C4' energy: -21.356 flat angles P-C4'-P energy: -17.756 tors. eta vs tors. theta energy: -37.473 Dist. restrs. and SS energy: 5.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -595.504789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.504789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.546126 (E_RNA) where: Base-Base interactions energy: -427.351 where: short stacking energy: -168.364 Base-Backbone interact. energy: -0.001 local terms energy: -168.193835 where: bonds (distance) C4'-P energy: -26.982 bonds (distance) P-C4' energy: -32.448 flat angles C4'-P-C4' energy: -32.074 flat angles P-C4'-P energy: -24.901 tors. eta vs tors. theta energy: -51.789 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: 8 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -585.904203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.904203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.065190 (E_RNA) where: Base-Base interactions energy: -422.225 where: short stacking energy: -164.331 Base-Backbone interact. energy: -0.004 local terms energy: -163.836503 where: bonds (distance) C4'-P energy: -26.542 bonds (distance) P-C4' energy: -31.459 flat angles C4'-P-C4' energy: -32.664 flat angles P-C4'-P energy: -21.739 tors. eta vs tors. theta energy: -51.433 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: 5 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -575.490968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.490968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.975288 (E_RNA) where: Base-Base interactions energy: -418.511 where: short stacking energy: -156.970 Base-Backbone interact. energy: -0.167 local terms energy: -157.296881 where: bonds (distance) C4'-P energy: -23.403 bonds (distance) P-C4' energy: -28.983 flat angles C4'-P-C4' energy: -31.364 flat angles P-C4'-P energy: -24.306 tors. eta vs tors. theta energy: -49.241 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -577.334154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.334154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.603385 (E_RNA) where: Base-Base interactions energy: -411.766 where: short stacking energy: -153.124 Base-Backbone interact. energy: -0.631 local terms energy: -165.206761 where: bonds (distance) C4'-P energy: -28.497 bonds (distance) P-C4' energy: -27.252 flat angles C4'-P-C4' energy: -34.120 flat angles P-C4'-P energy: -26.925 tors. eta vs tors. theta energy: -48.414 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -561.532829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.532829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.738348 (E_RNA) where: Base-Base interactions energy: -411.049 where: short stacking energy: -151.750 Base-Backbone interact. energy: -0.253 local terms energy: -150.437003 where: bonds (distance) C4'-P energy: -24.156 bonds (distance) P-C4' energy: -20.244 flat angles C4'-P-C4' energy: -30.243 flat angles P-C4'-P energy: -26.803 tors. eta vs tors. theta energy: -48.990 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: 6 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -552.097328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.097328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.635041 (E_RNA) where: Base-Base interactions energy: -405.744 where: short stacking energy: -150.095 Base-Backbone interact. energy: -0.001 local terms energy: -146.890065 where: bonds (distance) C4'-P energy: -19.451 bonds (distance) P-C4' energy: -28.826 flat angles C4'-P-C4' energy: -30.559 flat angles P-C4'-P energy: -20.399 tors. eta vs tors. theta energy: -47.655 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -560.201223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.201223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.290491 (E_RNA) where: Base-Base interactions energy: -413.035 where: short stacking energy: -157.917 Base-Backbone interact. energy: -0.588 local terms energy: -146.667217 where: bonds (distance) C4'-P energy: -17.968 bonds (distance) P-C4' energy: -28.486 flat angles C4'-P-C4' energy: -29.276 flat angles P-C4'-P energy: -24.786 tors. eta vs tors. theta energy: -46.150 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: 8, replica: 10 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -536.129974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.129974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.279746 (E_RNA) where: Base-Base interactions energy: -397.996 where: short stacking energy: -150.712 Base-Backbone interact. energy: -0.014 local terms energy: -138.268946 where: bonds (distance) C4'-P energy: -16.179 bonds (distance) P-C4' energy: -22.966 flat angles C4'-P-C4' energy: -30.503 flat angles P-C4'-P energy: -18.693 tors. eta vs tors. theta energy: -49.927 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: 2 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -552.590347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.590347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.272528 (E_RNA) where: Base-Base interactions energy: -399.916 where: short stacking energy: -155.055 Base-Backbone interact. energy: -0.000 local terms energy: -154.873953 where: bonds (distance) C4'-P energy: -21.313 bonds (distance) P-C4' energy: -28.253 flat angles C4'-P-C4' energy: -30.807 flat angles P-C4'-P energy: -25.505 tors. eta vs tors. theta energy: -48.995 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.518 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -440.449730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.449730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.112596 (E_RNA) where: Base-Base interactions energy: -334.234 where: short stacking energy: -126.445 Base-Backbone interact. energy: -0.772 local terms energy: -118.106331 where: bonds (distance) C4'-P energy: -24.381 bonds (distance) P-C4' energy: -20.574 flat angles C4'-P-C4' energy: -19.018 flat angles P-C4'-P energy: -9.814 tors. eta vs tors. theta energy: -44.320 Dist. restrs. and SS energy: 12.663 (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: 9 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -589.420296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.420296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.582694 (E_RNA) where: Base-Base interactions energy: -430.268 where: short stacking energy: -163.521 Base-Backbone interact. energy: -0.003 local terms energy: -159.311727 where: bonds (distance) C4'-P energy: -27.633 bonds (distance) P-C4' energy: -24.947 flat angles C4'-P-C4' energy: -29.897 flat angles P-C4'-P energy: -26.636 tors. eta vs tors. theta energy: -50.198 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: 8 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -595.219346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.219346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.386025 (E_RNA) where: Base-Base interactions energy: -430.626 where: short stacking energy: -166.649 Base-Backbone interact. energy: -0.000 local terms energy: -164.846359 where: bonds (distance) C4'-P energy: -22.684 bonds (distance) P-C4' energy: -33.164 flat angles C4'-P-C4' energy: -34.666 flat angles P-C4'-P energy: -24.007 tors. eta vs tors. theta energy: -50.326 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -585.117065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.117065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.370427 (E_RNA) where: Base-Base interactions energy: -419.060 where: short stacking energy: -161.546 Base-Backbone interact. energy: -0.003 local terms energy: -166.307526 where: bonds (distance) C4'-P energy: -27.357 bonds (distance) P-C4' energy: -30.575 flat angles C4'-P-C4' energy: -33.447 flat angles P-C4'-P energy: -25.766 tors. eta vs tors. theta energy: -49.163 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: 183 Temperature: 1.050000 Total energy: -575.899440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.899440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.245976 (E_RNA) where: Base-Base interactions energy: -426.287 where: short stacking energy: -162.812 Base-Backbone interact. energy: -0.005 local terms energy: -149.953916 where: bonds (distance) C4'-P energy: -15.678 bonds (distance) P-C4' energy: -30.708 flat angles C4'-P-C4' energy: -30.899 flat angles P-C4'-P energy: -21.990 tors. eta vs tors. theta energy: -50.679 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -569.100922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.100922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.566818 (E_RNA) where: Base-Base interactions energy: -410.457 where: short stacking energy: -154.179 Base-Backbone interact. energy: -0.005 local terms energy: -159.105287 where: bonds (distance) C4'-P energy: -32.283 bonds (distance) P-C4' energy: -24.392 flat angles C4'-P-C4' energy: -30.932 flat angles P-C4'-P energy: -23.842 tors. eta vs tors. theta energy: -47.656 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: 6, replica: 7 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -563.142575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.142575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.491310 (E_RNA) where: Base-Base interactions energy: -410.773 where: short stacking energy: -154.047 Base-Backbone interact. energy: -0.001 local terms energy: -152.717201 where: bonds (distance) C4'-P energy: -24.624 bonds (distance) P-C4' energy: -26.089 flat angles C4'-P-C4' energy: -31.338 flat angles P-C4'-P energy: -19.531 tors. eta vs tors. theta energy: -51.135 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: 6 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -539.892474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.892474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.417019 (E_RNA) where: Base-Base interactions energy: -398.817 where: short stacking energy: -151.803 Base-Backbone interact. energy: -0.003 local terms energy: -141.597523 where: bonds (distance) C4'-P energy: -27.666 bonds (distance) P-C4' energy: -21.065 flat angles C4'-P-C4' energy: -29.693 flat angles P-C4'-P energy: -17.036 tors. eta vs tors. theta energy: -46.137 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -549.405011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.405011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.984940 (E_RNA) where: Base-Base interactions energy: -404.082 where: short stacking energy: -159.071 Base-Backbone interact. energy: -0.003 local terms energy: -145.900217 where: bonds (distance) C4'-P energy: -20.612 bonds (distance) P-C4' energy: -24.848 flat angles C4'-P-C4' energy: -31.912 flat angles P-C4'-P energy: -18.639 tors. eta vs tors. theta energy: -49.889 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -524.224952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.224952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.449741 (E_RNA) where: Base-Base interactions energy: -386.302 where: short stacking energy: -142.644 Base-Backbone interact. energy: -0.035 local terms energy: -138.112813 where: bonds (distance) C4'-P energy: -16.590 bonds (distance) P-C4' energy: -27.067 flat angles C4'-P-C4' energy: -23.225 flat angles P-C4'-P energy: -20.864 tors. eta vs tors. theta energy: -50.368 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -468.745355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.745355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.560082 (E_RNA) where: Base-Base interactions energy: -345.219 where: short stacking energy: -139.325 Base-Backbone interact. energy: -0.258 local terms energy: -127.083643 where: bonds (distance) C4'-P energy: -25.891 bonds (distance) P-C4' energy: -20.420 flat angles C4'-P-C4' energy: -28.787 flat angles P-C4'-P energy: -12.282 tors. eta vs tors. theta energy: -39.704 Dist. restrs. and SS energy: 3.815 (S_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: 184 Temperature: 0.900000 Total energy: -589.636100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.636100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.814903 (E_RNA) where: Base-Base interactions energy: -429.155 where: short stacking energy: -168.150 Base-Backbone interact. energy: 0.190 local terms energy: -160.850212 where: bonds (distance) C4'-P energy: -33.423 bonds (distance) P-C4' energy: -26.519 flat angles C4'-P-C4' energy: -30.961 flat angles P-C4'-P energy: -20.659 tors. eta vs tors. theta energy: -49.288 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: 9 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -591.227802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.227802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.616138 (E_RNA) where: Base-Base interactions energy: -429.756 where: short stacking energy: -166.652 Base-Backbone interact. energy: -0.000 local terms energy: -161.859171 where: bonds (distance) C4'-P energy: -25.771 bonds (distance) P-C4' energy: -28.885 flat angles C4'-P-C4' energy: -32.204 flat angles P-C4'-P energy: -23.347 tors. eta vs tors. theta energy: -51.652 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -577.491372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.491372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.612232 (E_RNA) where: Base-Base interactions energy: -430.943 where: short stacking energy: -164.602 Base-Backbone interact. energy: -0.001 local terms energy: -146.667729 where: bonds (distance) C4'-P energy: -21.725 bonds (distance) P-C4' energy: -23.393 flat angles C4'-P-C4' energy: -30.968 flat angles P-C4'-P energy: -20.056 tors. eta vs tors. theta energy: -50.526 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -570.905454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.905454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.163193 (E_RNA) where: Base-Base interactions energy: -409.182 where: short stacking energy: -155.902 Base-Backbone interact. energy: -0.001 local terms energy: -161.980427 where: bonds (distance) C4'-P energy: -27.546 bonds (distance) P-C4' energy: -30.708 flat angles C4'-P-C4' energy: -33.603 flat angles P-C4'-P energy: -20.170 tors. eta vs tors. theta energy: -49.953 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -570.179405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.179405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.632822 (E_RNA) where: Base-Base interactions energy: -408.976 where: short stacking energy: -159.480 Base-Backbone interact. energy: -0.042 local terms energy: -161.614494 where: bonds (distance) C4'-P energy: -22.700 bonds (distance) P-C4' energy: -28.250 flat angles C4'-P-C4' energy: -34.620 flat angles P-C4'-P energy: -25.771 tors. eta vs tors. theta energy: -50.274 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: 1 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -552.330811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.330811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.919803 (E_RNA) where: Base-Base interactions energy: -410.085 where: short stacking energy: -155.200 Base-Backbone interact. energy: -0.001 local terms energy: -142.833238 where: bonds (distance) C4'-P energy: -23.465 bonds (distance) P-C4' energy: -21.340 flat angles C4'-P-C4' energy: -29.182 flat angles P-C4'-P energy: -20.021 tors. eta vs tors. theta energy: -48.826 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: 7, replica: 2 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -551.653301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.653301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.919482 (E_RNA) where: Base-Base interactions energy: -400.093 where: short stacking energy: -153.776 Base-Backbone interact. energy: -0.007 local terms energy: -152.327831 where: bonds (distance) C4'-P energy: -23.924 bonds (distance) P-C4' energy: -26.237 flat angles C4'-P-C4' energy: -30.783 flat angles P-C4'-P energy: -21.862 tors. eta vs tors. theta energy: -49.521 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.508 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -538.652989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.652989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.961360 (E_RNA) where: Base-Base interactions energy: -398.239 where: short stacking energy: -148.606 Base-Backbone interact. energy: -0.004 local terms energy: -140.718216 where: bonds (distance) C4'-P energy: -20.352 bonds (distance) P-C4' energy: -26.659 flat angles C4'-P-C4' energy: -24.576 flat angles P-C4'-P energy: -19.855 tors. eta vs tors. theta energy: -49.276 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -524.593576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.593576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.169377 (E_RNA) where: Base-Base interactions energy: -391.259 where: short stacking energy: -151.974 Base-Backbone interact. energy: -0.194 local terms energy: -133.716773 where: bonds (distance) C4'-P energy: -19.196 bonds (distance) P-C4' energy: -24.805 flat angles C4'-P-C4' energy: -27.820 flat angles P-C4'-P energy: -12.725 tors. eta vs tors. theta energy: -49.171 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -493.750936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.750936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.199671 (E_RNA) where: Base-Base interactions energy: -364.214 where: short stacking energy: -141.062 Base-Backbone interact. energy: -0.039 local terms energy: -131.946960 where: bonds (distance) C4'-P energy: -15.843 bonds (distance) P-C4' energy: -23.485 flat angles C4'-P-C4' energy: -27.309 flat angles P-C4'-P energy: -18.987 tors. eta vs tors. theta energy: -46.322 Dist. restrs. and SS energy: 2.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -584.040909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.040909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.260545 (E_RNA) where: Base-Base interactions energy: -424.768 where: short stacking energy: -158.271 Base-Backbone interact. energy: -0.001 local terms energy: -161.907548 where: bonds (distance) C4'-P energy: -27.671 bonds (distance) P-C4' energy: -28.970 flat angles C4'-P-C4' energy: -33.894 flat angles P-C4'-P energy: -22.310 tors. eta vs tors. theta energy: -49.064 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.417 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -588.215423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.215423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.356113 (E_RNA) where: Base-Base interactions energy: -424.784 where: short stacking energy: -165.899 Base-Backbone interact. energy: -0.002 local terms energy: -163.570119 where: bonds (distance) C4'-P energy: -25.859 bonds (distance) P-C4' energy: -28.443 flat angles C4'-P-C4' energy: -34.939 flat angles P-C4'-P energy: -22.855 tors. eta vs tors. theta energy: -51.474 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: 5 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -589.724235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.724235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.153952 (E_RNA) where: Base-Base interactions energy: -421.052 where: short stacking energy: -162.037 Base-Backbone interact. energy: -0.809 local terms energy: -168.293020 where: bonds (distance) C4'-P energy: -30.971 bonds (distance) P-C4' energy: -30.625 flat angles C4'-P-C4' energy: -32.305 flat angles P-C4'-P energy: -24.895 tors. eta vs tors. theta energy: -49.498 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: 4, replica: 7 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -575.989112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.989112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.273305 (E_RNA) where: Base-Base interactions energy: -413.829 where: short stacking energy: -160.222 Base-Backbone interact. energy: -0.283 local terms energy: -162.161221 where: bonds (distance) C4'-P energy: -20.894 bonds (distance) P-C4' energy: -33.518 flat angles C4'-P-C4' energy: -33.623 flat angles P-C4'-P energy: -21.745 tors. eta vs tors. theta energy: -52.381 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: 3 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -566.373543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.373543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.955529 (E_RNA) where: Base-Base interactions energy: -404.704 where: short stacking energy: -158.492 Base-Backbone interact. energy: -0.002 local terms energy: -162.249779 where: bonds (distance) C4'-P energy: -26.474 bonds (distance) P-C4' energy: -30.251 flat angles C4'-P-C4' energy: -32.125 flat angles P-C4'-P energy: -22.747 tors. eta vs tors. theta energy: -50.652 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: 6, replica: 2 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -564.974456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.974456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.073110 (E_RNA) where: Base-Base interactions energy: -410.764 where: short stacking energy: -153.267 Base-Backbone interact. energy: -0.008 local terms energy: -154.300294 where: bonds (distance) C4'-P energy: -31.032 bonds (distance) P-C4' energy: -24.570 flat angles C4'-P-C4' energy: -28.177 flat angles P-C4'-P energy: -21.341 tors. eta vs tors. theta energy: -49.181 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -540.279218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.279218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.765192 (E_RNA) where: Base-Base interactions energy: -395.742 where: short stacking energy: -146.110 Base-Backbone interact. energy: -0.015 local terms energy: -145.008903 where: bonds (distance) C4'-P energy: -23.171 bonds (distance) P-C4' energy: -17.670 flat angles C4'-P-C4' energy: -27.881 flat angles P-C4'-P energy: -25.683 tors. eta vs tors. theta energy: -50.603 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: 8, replica: 6 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -542.691164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.691164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.965414 (E_RNA) where: Base-Base interactions energy: -404.198 where: short stacking energy: -155.709 Base-Backbone interact. energy: -0.001 local terms energy: -138.766419 where: bonds (distance) C4'-P energy: -21.094 bonds (distance) P-C4' energy: -16.637 flat angles C4'-P-C4' energy: -28.526 flat angles P-C4'-P energy: -23.154 tors. eta vs tors. theta energy: -49.356 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: 185 Temperature: 1.300000 Total energy: -529.455380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.455380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.868110 (E_RNA) where: Base-Base interactions energy: -388.074 where: short stacking energy: -145.556 Base-Backbone interact. energy: -0.000 local terms energy: -141.793673 where: bonds (distance) C4'-P energy: -15.861 bonds (distance) P-C4' energy: -29.702 flat angles C4'-P-C4' energy: -27.344 flat angles P-C4'-P energy: -22.486 tors. eta vs tors. theta energy: -46.401 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: 4 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -509.261869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.261869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.540074 (E_RNA) where: Base-Base interactions energy: -377.589 where: short stacking energy: -145.999 Base-Backbone interact. energy: -0.015 local terms energy: -132.936638 where: bonds (distance) C4'-P energy: -17.131 bonds (distance) P-C4' energy: -26.790 flat angles C4'-P-C4' energy: -23.849 flat angles P-C4'-P energy: -17.039 tors. eta vs tors. theta energy: -48.127 Dist. restrs. and SS energy: 1.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -593.656066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.656066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.825063 (E_RNA) where: Base-Base interactions energy: -419.606 where: short stacking energy: -163.641 Base-Backbone interact. energy: -0.004 local terms energy: -174.214506 where: bonds (distance) C4'-P energy: -29.695 bonds (distance) P-C4' energy: -32.278 flat angles C4'-P-C4' energy: -34.540 flat angles P-C4'-P energy: -25.607 tors. eta vs tors. theta energy: -52.095 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -592.027856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.027856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.287646 (E_RNA) where: Base-Base interactions energy: -434.168 where: short stacking energy: -162.438 Base-Backbone interact. energy: -0.043 local terms energy: -158.300989 where: bonds (distance) C4'-P energy: -19.826 bonds (distance) P-C4' energy: -30.522 flat angles C4'-P-C4' energy: -31.992 flat angles P-C4'-P energy: -25.262 tors. eta vs tors. theta energy: -50.698 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.224 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -585.146419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.146419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.437531 (E_RNA) where: Base-Base interactions energy: -420.250 where: short stacking energy: -160.035 Base-Backbone interact. energy: -0.051 local terms energy: -165.136297 where: bonds (distance) C4'-P energy: -29.256 bonds (distance) P-C4' energy: -29.163 flat angles C4'-P-C4' energy: -30.936 flat angles P-C4'-P energy: -26.951 tors. eta vs tors. theta energy: -48.830 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: 7 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -566.963738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.963738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.205534 (E_RNA) where: Base-Base interactions energy: -421.278 where: short stacking energy: -157.382 Base-Backbone interact. energy: -0.001 local terms energy: -145.925702 where: bonds (distance) C4'-P energy: -24.578 bonds (distance) P-C4' energy: -22.601 flat angles C4'-P-C4' energy: -26.392 flat angles P-C4'-P energy: -23.790 tors. eta vs tors. theta energy: -48.564 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: 2 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -561.323009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.323009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.621250 (E_RNA) where: Base-Base interactions energy: -413.170 where: short stacking energy: -154.880 Base-Backbone interact. energy: 0.363 local terms energy: -148.814477 where: bonds (distance) C4'-P energy: -22.220 bonds (distance) P-C4' energy: -22.973 flat angles C4'-P-C4' energy: -33.244 flat angles P-C4'-P energy: -20.481 tors. eta vs tors. theta energy: -49.898 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: 3 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -556.565529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.565529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.235858 (E_RNA) where: Base-Base interactions energy: -406.933 where: short stacking energy: -155.481 Base-Backbone interact. energy: -0.003 local terms energy: -150.299462 where: bonds (distance) C4'-P energy: -24.755 bonds (distance) P-C4' energy: -22.264 flat angles C4'-P-C4' energy: -32.236 flat angles P-C4'-P energy: -21.142 tors. eta vs tors. theta energy: -49.902 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -544.265198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.265198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.569728 (E_RNA) where: Base-Base interactions energy: -400.794 where: short stacking energy: -146.613 Base-Backbone interact. energy: -0.006 local terms energy: -143.770011 where: bonds (distance) C4'-P energy: -21.798 bonds (distance) P-C4' energy: -24.639 flat angles C4'-P-C4' energy: -27.365 flat angles P-C4'-P energy: -19.565 tors. eta vs tors. theta energy: -50.403 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: 1 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -543.024660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.024660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.084578 (E_RNA) where: Base-Base interactions energy: -396.469 where: short stacking energy: -147.719 Base-Backbone interact. energy: -0.001 local terms energy: -146.614603 where: bonds (distance) C4'-P energy: -24.039 bonds (distance) P-C4' energy: -25.373 flat angles C4'-P-C4' energy: -28.306 flat angles P-C4'-P energy: -19.823 tors. eta vs tors. theta energy: -49.073 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: 9, replica: 4 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -534.656930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.656930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.914776 (E_RNA) where: Base-Base interactions energy: -394.778 where: short stacking energy: -147.850 Base-Backbone interact. energy: -0.001 local terms energy: -140.136094 where: bonds (distance) C4'-P energy: -17.395 bonds (distance) P-C4' energy: -28.148 flat angles C4'-P-C4' energy: -28.146 flat angles P-C4'-P energy: -17.783 tors. eta vs tors. theta energy: -48.665 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: 10 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -520.131430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.131430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.386286 (E_RNA) where: Base-Base interactions energy: -377.214 where: short stacking energy: -140.897 Base-Backbone interact. energy: -0.030 local terms energy: -143.142864 where: bonds (distance) C4'-P energy: -21.199 bonds (distance) P-C4' energy: -23.379 flat angles C4'-P-C4' energy: -28.540 flat angles P-C4'-P energy: -20.592 tors. eta vs tors. theta energy: -49.433 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: 1, replica: 9 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -595.256931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.256931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.370518 (E_RNA) where: Base-Base interactions energy: -431.720 where: short stacking energy: -168.734 Base-Backbone interact. energy: -0.002 local terms energy: -163.648773 where: bonds (distance) C4'-P energy: -27.555 bonds (distance) P-C4' energy: -28.176 flat angles C4'-P-C4' energy: -34.508 flat angles P-C4'-P energy: -23.239 tors. eta vs tors. theta energy: -50.171 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: 5 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -581.099078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.099078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.255267 (E_RNA) where: Base-Base interactions energy: -415.495 where: short stacking energy: -152.884 Base-Backbone interact. energy: -0.002 local terms energy: -165.758549 where: bonds (distance) C4'-P energy: -23.941 bonds (distance) P-C4' energy: -29.070 flat angles C4'-P-C4' energy: -34.425 flat angles P-C4'-P energy: -29.234 tors. eta vs tors. theta energy: -49.089 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: 8 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -582.106022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.106022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.258204 (E_RNA) where: Base-Base interactions energy: -427.954 where: short stacking energy: -163.577 Base-Backbone interact. energy: -0.123 local terms energy: -154.434324 where: bonds (distance) C4'-P energy: -16.705 bonds (distance) P-C4' energy: -31.009 flat angles C4'-P-C4' energy: -31.068 flat angles P-C4'-P energy: -23.553 tors. eta vs tors. theta energy: -52.099 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.253 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -576.477455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.477455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.870634 (E_RNA) where: Base-Base interactions energy: -408.688 where: short stacking energy: -162.904 Base-Backbone interact. energy: 0.835 local terms energy: -169.017679 where: bonds (distance) C4'-P energy: -30.655 bonds (distance) P-C4' energy: -30.011 flat angles C4'-P-C4' energy: -32.960 flat angles P-C4'-P energy: -23.202 tors. eta vs tors. theta energy: -52.190 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -571.856378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.856378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.340197 (E_RNA) where: Base-Base interactions energy: -419.218 where: short stacking energy: -157.173 Base-Backbone interact. energy: -0.122 local terms energy: -153.000880 where: bonds (distance) C4'-P energy: -23.477 bonds (distance) P-C4' energy: -24.601 flat angles C4'-P-C4' energy: -31.996 flat angles P-C4'-P energy: -21.766 tors. eta vs tors. theta energy: -51.160 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: 6 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -559.037446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.037446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.203847 (E_RNA) where: Base-Base interactions energy: -406.331 where: short stacking energy: -152.293 Base-Backbone interact. energy: -0.077 local terms energy: -152.795736 where: bonds (distance) C4'-P energy: -27.206 bonds (distance) P-C4' energy: -26.106 flat angles C4'-P-C4' energy: -29.488 flat angles P-C4'-P energy: -19.760 tors. eta vs tors. theta energy: -50.235 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: 187 Temperature: 1.200000 Total energy: -550.367411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.367411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.564218 (E_RNA) where: Base-Base interactions energy: -402.148 where: short stacking energy: -147.472 Base-Backbone interact. energy: -0.001 local terms energy: -148.415224 where: bonds (distance) C4'-P energy: -19.667 bonds (distance) P-C4' energy: -30.432 flat angles C4'-P-C4' energy: -31.592 flat angles P-C4'-P energy: -17.437 tors. eta vs tors. theta energy: -49.288 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: 8, replica: 4 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -548.938464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.938464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.810949 (E_RNA) where: Base-Base interactions energy: -391.995 where: short stacking energy: -147.279 Base-Backbone interact. energy: -0.001 local terms energy: -157.814804 where: bonds (distance) C4'-P energy: -31.782 bonds (distance) P-C4' energy: -29.376 flat angles C4'-P-C4' energy: -26.280 flat angles P-C4'-P energy: -18.710 tors. eta vs tors. theta energy: -51.666 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -533.607285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.607285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.925253 (E_RNA) where: Base-Base interactions energy: -388.157 where: short stacking energy: -147.941 Base-Backbone interact. energy: -0.042 local terms energy: -146.725577 where: bonds (distance) C4'-P energy: -21.231 bonds (distance) P-C4' energy: -23.885 flat angles C4'-P-C4' energy: -31.507 flat angles P-C4'-P energy: -23.361 tors. eta vs tors. theta energy: -46.742 Dist. restrs. and SS energy: 1.318 (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: 187 Temperature: 1.350000 Total energy: -516.478469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.478469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.144502 (E_RNA) where: Base-Base interactions energy: -376.071 where: short stacking energy: -138.044 Base-Backbone interact. energy: -0.222 local terms energy: -140.851796 where: bonds (distance) C4'-P energy: -26.077 bonds (distance) P-C4' energy: -28.645 flat angles C4'-P-C4' energy: -21.096 flat angles P-C4'-P energy: -19.006 tors. eta vs tors. theta energy: -46.028 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: 1, replica: 9 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -596.466905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.466905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.754786 (E_RNA) where: Base-Base interactions energy: -429.504 where: short stacking energy: -165.530 Base-Backbone interact. energy: -0.001 local terms energy: -167.249112 where: bonds (distance) C4'-P energy: -25.976 bonds (distance) P-C4' energy: -31.761 flat angles C4'-P-C4' energy: -31.469 flat angles P-C4'-P energy: -27.423 tors. eta vs tors. theta energy: -50.620 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: 5 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -592.230327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.230327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.357714 (E_RNA) where: Base-Base interactions energy: -426.416 where: short stacking energy: -165.149 Base-Backbone interact. energy: -0.632 local terms energy: -165.309390 where: bonds (distance) C4'-P energy: -24.160 bonds (distance) P-C4' energy: -29.968 flat angles C4'-P-C4' energy: -34.127 flat angles P-C4'-P energy: -27.542 tors. eta vs tors. theta energy: -49.512 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: 2 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -580.698278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.698278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.135804 (E_RNA) where: Base-Base interactions energy: -416.462 where: short stacking energy: -164.124 Base-Backbone interact. energy: -0.613 local terms energy: -164.060855 where: bonds (distance) C4'-P energy: -23.772 bonds (distance) P-C4' energy: -31.087 flat angles C4'-P-C4' energy: -34.454 flat angles P-C4'-P energy: -22.694 tors. eta vs tors. theta energy: -52.054 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -570.142281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.142281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.527652 (E_RNA) where: Base-Base interactions energy: -421.083 where: short stacking energy: -157.999 Base-Backbone interact. energy: -0.216 local terms energy: -150.449289 where: bonds (distance) C4'-P energy: -22.577 bonds (distance) P-C4' energy: -24.688 flat angles C4'-P-C4' energy: -30.960 flat angles P-C4'-P energy: -20.922 tors. eta vs tors. theta energy: -51.302 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.221 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -561.537626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.537626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.840807 (E_RNA) where: Base-Base interactions energy: -409.144 where: short stacking energy: -152.731 Base-Backbone interact. energy: -0.006 local terms energy: -152.691576 where: bonds (distance) C4'-P energy: -23.913 bonds (distance) P-C4' energy: -30.143 flat angles C4'-P-C4' energy: -26.601 flat angles P-C4'-P energy: -22.119 tors. eta vs tors. theta energy: -49.915 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: 7 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -555.425883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.425883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.525673 (E_RNA) where: Base-Base interactions energy: -406.446 where: short stacking energy: -154.472 Base-Backbone interact. energy: -0.004 local terms energy: -149.075602 where: bonds (distance) C4'-P energy: -25.609 bonds (distance) P-C4' energy: -23.387 flat angles C4'-P-C4' energy: -27.556 flat angles P-C4'-P energy: -22.216 tors. eta vs tors. theta energy: -50.307 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: 4 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -552.800296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.800296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.965697 (E_RNA) where: Base-Base interactions energy: -401.643 where: short stacking energy: -153.162 Base-Backbone interact. energy: -0.001 local terms energy: -151.321580 where: bonds (distance) C4'-P energy: -29.722 bonds (distance) P-C4' energy: -22.369 flat angles C4'-P-C4' energy: -30.601 flat angles P-C4'-P energy: -20.017 tors. eta vs tors. theta energy: -48.612 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -537.282899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.282899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.608788 (E_RNA) where: Base-Base interactions energy: -394.712 where: short stacking energy: -156.417 Base-Backbone interact. energy: -0.003 local terms energy: -142.894082 where: bonds (distance) C4'-P energy: -18.512 bonds (distance) P-C4' energy: -24.519 flat angles C4'-P-C4' energy: -29.172 flat angles P-C4'-P energy: -19.965 tors. eta vs tors. theta energy: -50.725 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: 10 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -525.310429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.310429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.686805 (E_RNA) where: Base-Base interactions energy: -380.055 where: short stacking energy: -146.483 Base-Backbone interact. energy: -0.008 local terms energy: -145.623393 where: bonds (distance) C4'-P energy: -25.981 bonds (distance) P-C4' energy: -22.412 flat angles C4'-P-C4' energy: -30.899 flat angles P-C4'-P energy: -19.868 tors. eta vs tors. theta energy: -46.463 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: 1 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -528.460464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.460464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.670686 (E_RNA) where: Base-Base interactions energy: -395.418 where: short stacking energy: -149.168 Base-Backbone interact. energy: -0.004 local terms energy: -133.248570 where: bonds (distance) C4'-P energy: -22.868 bonds (distance) P-C4' energy: -19.234 flat angles C4'-P-C4' energy: -24.198 flat angles P-C4'-P energy: -20.248 tors. eta vs tors. theta energy: -46.701 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: 9 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -586.243122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.243122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.390961 (E_RNA) where: Base-Base interactions energy: -424.763 where: short stacking energy: -160.953 Base-Backbone interact. energy: -0.000 local terms energy: -161.627175 where: bonds (distance) C4'-P energy: -24.532 bonds (distance) P-C4' energy: -26.268 flat angles C4'-P-C4' energy: -34.597 flat angles P-C4'-P energy: -24.452 tors. eta vs tors. theta energy: -51.778 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -586.579983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.579983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.026710 (E_RNA) where: Base-Base interactions energy: -423.567 where: short stacking energy: -162.647 Base-Backbone interact. energy: -0.000 local terms energy: -163.459118 where: bonds (distance) C4'-P energy: -28.855 bonds (distance) P-C4' energy: -27.184 flat angles C4'-P-C4' energy: -31.608 flat angles P-C4'-P energy: -24.972 tors. eta vs tors. theta energy: -50.840 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: 3, replica: 2 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -581.735289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.735289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.849322 (E_RNA) where: Base-Base interactions energy: -421.177 where: short stacking energy: -159.627 Base-Backbone interact. energy: -0.007 local terms energy: -162.178011 where: bonds (distance) C4'-P energy: -26.347 bonds (distance) P-C4' energy: -29.207 flat angles C4'-P-C4' energy: -32.747 flat angles P-C4'-P energy: -24.399 tors. eta vs tors. theta energy: -49.477 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.512 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -566.437821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.437821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.860864 (E_RNA) where: Base-Base interactions energy: -414.956 where: short stacking energy: -152.142 Base-Backbone interact. energy: -0.026 local terms energy: -151.879090 where: bonds (distance) C4'-P energy: -25.875 bonds (distance) P-C4' energy: -25.159 flat angles C4'-P-C4' energy: -31.176 flat angles P-C4'-P energy: -23.343 tors. eta vs tors. theta energy: -46.326 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -568.777758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.777758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.929468 (E_RNA) where: Base-Base interactions energy: -419.814 where: short stacking energy: -159.340 Base-Backbone interact. energy: -0.003 local terms energy: -151.438241 where: bonds (distance) C4'-P energy: -23.101 bonds (distance) P-C4' energy: -23.084 flat angles C4'-P-C4' energy: -31.263 flat angles P-C4'-P energy: -21.728 tors. eta vs tors. theta energy: -52.261 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.326 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -554.699763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.699763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.870764 (E_RNA) where: Base-Base interactions energy: -401.540 where: short stacking energy: -150.701 Base-Backbone interact. energy: -0.000 local terms energy: -153.330511 where: bonds (distance) C4'-P energy: -21.354 bonds (distance) P-C4' energy: -24.340 flat angles C4'-P-C4' energy: -32.990 flat angles P-C4'-P energy: -23.109 tors. eta vs tors. theta energy: -51.537 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: 7, replica: 4 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -552.851481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.851481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.132605 (E_RNA) where: Base-Base interactions energy: -413.320 where: short stacking energy: -159.401 Base-Backbone interact. energy: -0.006 local terms energy: -139.806298 where: bonds (distance) C4'-P energy: -16.099 bonds (distance) P-C4' energy: -26.527 flat angles C4'-P-C4' energy: -28.047 flat angles P-C4'-P energy: -20.409 tors. eta vs tors. theta energy: -48.724 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: 8, replica: 3 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -540.495403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.495403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.070592 (E_RNA) where: Base-Base interactions energy: -401.480 where: short stacking energy: -151.020 Base-Backbone interact. energy: -0.047 local terms energy: -139.543638 where: bonds (distance) C4'-P energy: -20.791 bonds (distance) P-C4' energy: -11.798 flat angles C4'-P-C4' energy: -33.465 flat angles P-C4'-P energy: -22.474 tors. eta vs tors. theta energy: -51.015 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: 9, replica: 10 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -517.149900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.149900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.676024 (E_RNA) where: Base-Base interactions energy: -383.206 where: short stacking energy: -149.285 Base-Backbone interact. energy: -0.016 local terms energy: -134.454599 where: bonds (distance) C4'-P energy: -24.240 bonds (distance) P-C4' energy: -23.062 flat angles C4'-P-C4' energy: -27.725 flat angles P-C4'-P energy: -13.126 tors. eta vs tors. theta energy: -46.302 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: 10, replica: 1 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -521.574062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.574062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.481765 (E_RNA) where: Base-Base interactions energy: -389.463 where: short stacking energy: -152.138 Base-Backbone interact. energy: -0.598 local terms energy: -132.420618 where: bonds (distance) C4'-P energy: -17.500 bonds (distance) P-C4' energy: -27.397 flat angles C4'-P-C4' energy: -19.249 flat angles P-C4'-P energy: -20.214 tors. eta vs tors. theta energy: -48.060 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -589.500441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.500441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.741414 (E_RNA) where: Base-Base interactions energy: -420.705 where: short stacking energy: -166.709 Base-Backbone interact. energy: -0.165 local terms energy: -168.871216 where: bonds (distance) C4'-P energy: -27.824 bonds (distance) P-C4' energy: -29.795 flat angles C4'-P-C4' energy: -34.852 flat angles P-C4'-P energy: -25.783 tors. eta vs tors. theta energy: -50.616 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: 190 Temperature: 0.950000 Total energy: -590.225665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.225665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.716970 (E_RNA) where: Base-Base interactions energy: -426.166 where: short stacking energy: -167.829 Base-Backbone interact. energy: -0.002 local terms energy: -165.190931 where: bonds (distance) C4'-P energy: -29.193 bonds (distance) P-C4' energy: -27.920 flat angles C4'-P-C4' energy: -31.071 flat angles P-C4'-P energy: -26.586 tors. eta vs tors. theta energy: -50.420 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.643 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -575.144394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.144394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.846550 (E_RNA) where: Base-Base interactions energy: -413.023 where: short stacking energy: -161.654 Base-Backbone interact. energy: -0.016 local terms energy: -162.806783 where: bonds (distance) C4'-P energy: -24.148 bonds (distance) P-C4' energy: -28.654 flat angles C4'-P-C4' energy: -31.882 flat angles P-C4'-P energy: -25.975 tors. eta vs tors. theta energy: -52.148 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: 4, replica: 6 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -567.919521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.919521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.193985 (E_RNA) where: Base-Base interactions energy: -414.276 where: short stacking energy: -161.175 Base-Backbone interact. energy: -0.001 local terms energy: -153.917182 where: bonds (distance) C4'-P energy: -27.175 bonds (distance) P-C4' energy: -25.457 flat angles C4'-P-C4' energy: -29.914 flat angles P-C4'-P energy: -22.527 tors. eta vs tors. theta energy: -48.844 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: 5, replica: 7 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -560.364221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.364221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.700788 (E_RNA) where: Base-Base interactions energy: -404.630 where: short stacking energy: -151.039 Base-Backbone interact. energy: -0.001 local terms energy: -156.069236 where: bonds (distance) C4'-P energy: -24.217 bonds (distance) P-C4' energy: -28.443 flat angles C4'-P-C4' energy: -29.099 flat angles P-C4'-P energy: -23.737 tors. eta vs tors. theta energy: -50.573 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: 8 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -556.928680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.928680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.138042 (E_RNA) where: Base-Base interactions energy: -410.870 where: short stacking energy: -160.508 Base-Backbone interact. energy: -0.080 local terms energy: -146.188188 where: bonds (distance) C4'-P energy: -16.894 bonds (distance) P-C4' energy: -25.902 flat angles C4'-P-C4' energy: -31.021 flat angles P-C4'-P energy: -22.433 tors. eta vs tors. theta energy: -49.938 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -543.177462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.177462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.582053 (E_RNA) where: Base-Base interactions energy: -391.638 where: short stacking energy: -149.567 Base-Backbone interact. energy: -0.001 local terms energy: -151.942972 where: bonds (distance) C4'-P energy: -23.601 bonds (distance) P-C4' energy: -22.639 flat angles C4'-P-C4' energy: -30.413 flat angles P-C4'-P energy: -24.176 tors. eta vs tors. theta energy: -51.114 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: 4 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -552.315226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.315226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.612868 (E_RNA) where: Base-Base interactions energy: -408.975 where: short stacking energy: -154.538 Base-Backbone interact. energy: -0.290 local terms energy: -143.348169 where: bonds (distance) C4'-P energy: -25.635 bonds (distance) P-C4' energy: -19.829 flat angles C4'-P-C4' energy: -27.846 flat angles P-C4'-P energy: -22.170 tors. eta vs tors. theta energy: -47.868 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: 1 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -522.660328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.660328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.463650 (E_RNA) where: Base-Base interactions energy: -388.813 where: short stacking energy: -146.424 Base-Backbone interact. energy: -0.003 local terms energy: -134.646695 where: bonds (distance) C4'-P energy: -19.726 bonds (distance) P-C4' energy: -21.526 flat angles C4'-P-C4' energy: -24.651 flat angles P-C4'-P energy: -22.196 tors. eta vs tors. theta energy: -46.548 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -502.811905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.811905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.708748 (E_RNA) where: Base-Base interactions energy: -382.568 where: short stacking energy: -143.760 Base-Backbone interact. energy: -0.176 local terms energy: -120.965334 where: bonds (distance) C4'-P energy: -18.127 bonds (distance) P-C4' energy: -12.634 flat angles C4'-P-C4' energy: -27.660 flat angles P-C4'-P energy: -19.325 tors. eta vs tors. theta energy: -43.220 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: 9 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -592.298813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.298813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.685100 (E_RNA) where: Base-Base interactions energy: -421.565 where: short stacking energy: -159.792 Base-Backbone interact. energy: -0.240 local terms energy: -171.916404 where: bonds (distance) C4'-P energy: -29.062 bonds (distance) P-C4' energy: -30.408 flat angles C4'-P-C4' energy: -34.040 flat angles P-C4'-P energy: -27.397 tors. eta vs tors. theta energy: -51.010 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.036 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -596.630339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.630339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.967706 (E_RNA) where: Base-Base interactions energy: -424.986 where: short stacking energy: -162.805 Base-Backbone interact. energy: -0.044 local terms energy: -173.098947 where: bonds (distance) C4'-P energy: -29.138 bonds (distance) P-C4' energy: -31.124 flat angles C4'-P-C4' energy: -33.616 flat angles P-C4'-P energy: -25.019 tors. eta vs tors. theta energy: -54.203 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.161 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -574.073534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.073534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.318734 (E_RNA) where: Base-Base interactions energy: -422.098 where: short stacking energy: -166.147 Base-Backbone interact. energy: -0.016 local terms energy: -152.204603 where: bonds (distance) C4'-P energy: -25.460 bonds (distance) P-C4' energy: -20.130 flat angles C4'-P-C4' energy: -32.134 flat angles P-C4'-P energy: -22.199 tors. eta vs tors. theta energy: -52.282 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: 4, replica: 7 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -568.128661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.128661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.417877 (E_RNA) where: Base-Base interactions energy: -416.445 where: short stacking energy: -160.567 Base-Backbone interact. energy: -0.000 local terms energy: -151.972193 where: bonds (distance) C4'-P energy: -25.944 bonds (distance) P-C4' energy: -24.694 flat angles C4'-P-C4' energy: -28.831 flat angles P-C4'-P energy: -24.098 tors. eta vs tors. theta energy: -48.405 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: 6 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -562.690578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.690578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.782294 (E_RNA) where: Base-Base interactions energy: -416.599 where: short stacking energy: -157.838 Base-Backbone interact. energy: -0.002 local terms energy: -146.181654 where: bonds (distance) C4'-P energy: -26.755 bonds (distance) P-C4' energy: -28.573 flat angles C4'-P-C4' energy: -22.776 flat angles P-C4'-P energy: -21.740 tors. eta vs tors. theta energy: -46.336 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: 6, replica: 8 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -563.620646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.620646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.018730 (E_RNA) where: Base-Base interactions energy: -405.945 where: short stacking energy: -156.610 Base-Backbone interact. energy: -0.030 local terms energy: -158.043985 where: bonds (distance) C4'-P energy: -24.981 bonds (distance) P-C4' energy: -26.308 flat angles C4'-P-C4' energy: -34.037 flat angles P-C4'-P energy: -23.312 tors. eta vs tors. theta energy: -49.406 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: 3 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -552.899696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.899696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.344929 (E_RNA) where: Base-Base interactions energy: -400.517 where: short stacking energy: -148.169 Base-Backbone interact. energy: -0.001 local terms energy: -152.826946 where: bonds (distance) C4'-P energy: -31.207 bonds (distance) P-C4' energy: -27.886 flat angles C4'-P-C4' energy: -24.827 flat angles P-C4'-P energy: -21.300 tors. eta vs tors. theta energy: -47.607 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: 8, replica: 1 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -522.582457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.582457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.146532 (E_RNA) where: Base-Base interactions energy: -383.173 where: short stacking energy: -139.986 Base-Backbone interact. energy: -0.030 local terms energy: -139.944053 where: bonds (distance) C4'-P energy: -17.139 bonds (distance) P-C4' energy: -25.563 flat angles C4'-P-C4' energy: -30.009 flat angles P-C4'-P energy: -20.407 tors. eta vs tors. theta energy: -46.827 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: 9, replica: 4 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -524.394298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.394298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.143871 (E_RNA) where: Base-Base interactions energy: -392.477 where: short stacking energy: -147.795 Base-Backbone interact. energy: -0.010 local terms energy: -132.657189 where: bonds (distance) C4'-P energy: -25.419 bonds (distance) P-C4' energy: -15.972 flat angles C4'-P-C4' energy: -24.194 flat angles P-C4'-P energy: -20.485 tors. eta vs tors. theta energy: -46.587 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: 10, replica: 10 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -503.502863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.502863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.933700 (E_RNA) where: Base-Base interactions energy: -375.675 where: short stacking energy: -135.087 Base-Backbone interact. energy: -0.028 local terms energy: -128.230308 where: bonds (distance) C4'-P energy: -18.067 bonds (distance) P-C4' energy: -21.173 flat angles C4'-P-C4' energy: -26.038 flat angles P-C4'-P energy: -18.801 tors. eta vs tors. theta energy: -44.152 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: 2 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -597.495090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.495090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.791617 (E_RNA) where: Base-Base interactions energy: -429.035 where: short stacking energy: -162.434 Base-Backbone interact. energy: -0.021 local terms energy: -169.105531 where: bonds (distance) C4'-P energy: -31.516 bonds (distance) P-C4' energy: -28.183 flat angles C4'-P-C4' energy: -35.480 flat angles P-C4'-P energy: -22.999 tors. eta vs tors. theta energy: -50.928 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.370 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -583.909735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.909735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.218279 (E_RNA) where: Base-Base interactions energy: -421.150 where: short stacking energy: -157.849 Base-Backbone interact. energy: -0.001 local terms energy: -163.067198 where: bonds (distance) C4'-P energy: -29.956 bonds (distance) P-C4' energy: -23.704 flat angles C4'-P-C4' energy: -32.175 flat angles P-C4'-P energy: -26.953 tors. eta vs tors. theta energy: -50.280 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: 3, replica: 5 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -573.038822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.038822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.081940 (E_RNA) where: Base-Base interactions energy: -414.375 where: short stacking energy: -161.229 Base-Backbone interact. energy: -0.001 local terms energy: -159.843467 where: bonds (distance) C4'-P energy: -22.452 bonds (distance) P-C4' energy: -30.249 flat angles C4'-P-C4' energy: -30.921 flat angles P-C4'-P energy: -25.932 tors. eta vs tors. theta energy: -50.290 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -573.027730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.027730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.543976 (E_RNA) where: Base-Base interactions energy: -406.001 where: short stacking energy: -151.557 Base-Backbone interact. energy: -0.001 local terms energy: -167.541457 where: bonds (distance) C4'-P energy: -29.074 bonds (distance) P-C4' energy: -27.796 flat angles C4'-P-C4' energy: -33.625 flat angles P-C4'-P energy: -25.870 tors. eta vs tors. theta energy: -51.177 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: 5, replica: 8 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -566.437110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.437110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.801713 (E_RNA) where: Base-Base interactions energy: -413.510 where: short stacking energy: -158.591 Base-Backbone interact. energy: -0.009 local terms energy: -153.282276 where: bonds (distance) C4'-P energy: -19.092 bonds (distance) P-C4' energy: -30.963 flat angles C4'-P-C4' energy: -32.334 flat angles P-C4'-P energy: -20.593 tors. eta vs tors. theta energy: -50.300 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: 6 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -565.087521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.087521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.374956 (E_RNA) where: Base-Base interactions energy: -412.494 where: short stacking energy: -155.991 Base-Backbone interact. energy: -0.002 local terms energy: -152.879044 where: bonds (distance) C4'-P energy: -22.202 bonds (distance) P-C4' energy: -27.721 flat angles C4'-P-C4' energy: -30.569 flat angles P-C4'-P energy: -21.694 tors. eta vs tors. theta energy: -50.693 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: 1 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -537.220776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.220776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.310805 (E_RNA) where: Base-Base interactions energy: -403.160 where: short stacking energy: -150.148 Base-Backbone interact. energy: -0.065 local terms energy: -134.085875 where: bonds (distance) C4'-P energy: -17.884 bonds (distance) P-C4' energy: -20.179 flat angles C4'-P-C4' energy: -27.961 flat angles P-C4'-P energy: -20.479 tors. eta vs tors. theta energy: -47.583 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: 8, replica: 3 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -562.171571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.171571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.434792 (E_RNA) where: Base-Base interactions energy: -408.862 where: short stacking energy: -155.310 Base-Backbone interact. energy: -0.002 local terms energy: -153.571342 where: bonds (distance) C4'-P energy: -24.380 bonds (distance) P-C4' energy: -24.944 flat angles C4'-P-C4' energy: -32.303 flat angles P-C4'-P energy: -21.768 tors. eta vs tors. theta energy: -50.177 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: 10 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -517.174179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.174179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.837612 (E_RNA) where: Base-Base interactions energy: -388.205 where: short stacking energy: -140.823 Base-Backbone interact. energy: -0.045 local terms energy: -129.587669 where: bonds (distance) C4'-P energy: -21.673 bonds (distance) P-C4' energy: -19.458 flat angles C4'-P-C4' energy: -23.426 flat angles P-C4'-P energy: -19.691 tors. eta vs tors. theta energy: -45.340 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -523.189172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.189172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.094595 (E_RNA) where: Base-Base interactions energy: -394.359 where: short stacking energy: -145.071 Base-Backbone interact. energy: -0.000 local terms energy: -129.735101 where: bonds (distance) C4'-P energy: -20.413 bonds (distance) P-C4' energy: -24.235 flat angles C4'-P-C4' energy: -18.670 flat angles P-C4'-P energy: -21.433 tors. eta vs tors. theta energy: -44.984 Dist. restrs. and SS energy: 0.905 (S_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: 193 Temperature: 0.900000 Total energy: -595.052694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.052694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.400845 (E_RNA) where: Base-Base interactions energy: -426.024 where: short stacking energy: -162.358 Base-Backbone interact. energy: -0.006 local terms energy: -170.561515 where: bonds (distance) C4'-P energy: -25.672 bonds (distance) P-C4' energy: -28.954 flat angles C4'-P-C4' energy: -36.587 flat angles P-C4'-P energy: -25.669 tors. eta vs tors. theta energy: -53.680 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.191 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -585.592279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.592279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.974422 (E_RNA) where: Base-Base interactions energy: -424.104 where: short stacking energy: -158.208 Base-Backbone interact. energy: -0.003 local terms energy: -161.867633 where: bonds (distance) C4'-P energy: -27.912 bonds (distance) P-C4' energy: -24.931 flat angles C4'-P-C4' energy: -32.879 flat angles P-C4'-P energy: -27.156 tors. eta vs tors. theta energy: -48.989 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: 9 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -586.193263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.193263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.465566 (E_RNA) where: Base-Base interactions energy: -424.202 where: short stacking energy: -165.432 Base-Backbone interact. energy: -0.002 local terms energy: -162.261952 where: bonds (distance) C4'-P energy: -26.046 bonds (distance) P-C4' energy: -27.504 flat angles C4'-P-C4' energy: -30.728 flat angles P-C4'-P energy: -26.485 tors. eta vs tors. theta energy: -51.498 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: 8 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -575.684692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.684692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.738236 (E_RNA) where: Base-Base interactions energy: -423.748 where: short stacking energy: -159.585 Base-Backbone interact. energy: -0.001 local terms energy: -151.989429 where: bonds (distance) C4'-P energy: -27.488 bonds (distance) P-C4' energy: -24.335 flat angles C4'-P-C4' energy: -30.452 flat angles P-C4'-P energy: -21.656 tors. eta vs tors. theta energy: -48.058 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: 5, replica: 7 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -550.196416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.196416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.422298 (E_RNA) where: Base-Base interactions energy: -403.961 where: short stacking energy: -154.612 Base-Backbone interact. energy: -0.701 local terms energy: -145.760127 where: bonds (distance) C4'-P energy: -17.942 bonds (distance) P-C4' energy: -23.409 flat angles C4'-P-C4' energy: -30.050 flat angles P-C4'-P energy: -26.219 tors. eta vs tors. theta energy: -48.140 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: 6 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -557.910860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.910860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.138051 (E_RNA) where: Base-Base interactions energy: -412.063 where: short stacking energy: -155.854 Base-Backbone interact. energy: -0.001 local terms energy: -146.074102 where: bonds (distance) C4'-P energy: -24.747 bonds (distance) P-C4' energy: -23.747 flat angles C4'-P-C4' energy: -31.264 flat angles P-C4'-P energy: -16.537 tors. eta vs tors. theta energy: -49.779 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -546.237819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.237819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.114500 (E_RNA) where: Base-Base interactions energy: -400.966 where: short stacking energy: -150.895 Base-Backbone interact. energy: -0.005 local terms energy: -146.143476 where: bonds (distance) C4'-P energy: -24.959 bonds (distance) P-C4' energy: -21.415 flat angles C4'-P-C4' energy: -32.381 flat angles P-C4'-P energy: -19.378 tors. eta vs tors. theta energy: -48.011 Dist. restrs. and SS energy: 0.877 (S_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: -544.833248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.833248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.093387 (E_RNA) where: Base-Base interactions energy: -397.002 where: short stacking energy: -151.505 Base-Backbone interact. energy: -0.004 local terms energy: -148.087179 where: bonds (distance) C4'-P energy: -24.714 bonds (distance) P-C4' energy: -28.164 flat angles C4'-P-C4' energy: -25.102 flat angles P-C4'-P energy: -23.046 tors. eta vs tors. theta energy: -47.061 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: 9, replica: 10 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -532.506705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.506705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.737766 (E_RNA) where: Base-Base interactions energy: -389.988 where: short stacking energy: -140.641 Base-Backbone interact. energy: -0.001 local terms energy: -142.749219 where: bonds (distance) C4'-P energy: -25.482 bonds (distance) P-C4' energy: -20.982 flat angles C4'-P-C4' energy: -30.197 flat angles P-C4'-P energy: -19.653 tors. eta vs tors. theta energy: -46.434 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: 4 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -524.245301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.245301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.592819 (E_RNA) where: Base-Base interactions energy: -383.370 where: short stacking energy: -143.585 Base-Backbone interact. energy: -0.013 local terms energy: -141.209875 where: bonds (distance) C4'-P energy: -17.441 bonds (distance) P-C4' energy: -23.779 flat angles C4'-P-C4' energy: -30.986 flat angles P-C4'-P energy: -21.481 tors. eta vs tors. theta energy: -47.524 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -588.940076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.940076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.941353 (E_RNA) where: Base-Base interactions energy: -420.665 where: short stacking energy: -156.477 Base-Backbone interact. energy: 0.288 local terms energy: -168.564205 where: bonds (distance) C4'-P energy: -27.878 bonds (distance) P-C4' energy: -33.532 flat angles C4'-P-C4' energy: -32.917 flat angles P-C4'-P energy: -23.808 tors. eta vs tors. theta energy: -50.430 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: 2, replica: 2 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -596.790469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.790469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.823634 (E_RNA) where: Base-Base interactions energy: -439.529 where: short stacking energy: -168.162 Base-Backbone interact. energy: -0.001 local terms energy: -160.490151 where: bonds (distance) C4'-P energy: -26.183 bonds (distance) P-C4' energy: -22.514 flat angles C4'-P-C4' energy: -35.769 flat angles P-C4'-P energy: -23.163 tors. eta vs tors. theta energy: -52.861 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.197 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -571.652832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.652832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.222796 (E_RNA) where: Base-Base interactions energy: -418.151 where: short stacking energy: -160.420 Base-Backbone interact. energy: -0.001 local terms energy: -154.070211 where: bonds (distance) C4'-P energy: -22.734 bonds (distance) P-C4' energy: -28.877 flat angles C4'-P-C4' energy: -30.925 flat angles P-C4'-P energy: -22.146 tors. eta vs tors. theta energy: -49.388 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -574.461690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.461690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.949418 (E_RNA) where: Base-Base interactions energy: -416.863 where: short stacking energy: -163.277 Base-Backbone interact. energy: -0.001 local terms energy: -158.248011 where: bonds (distance) C4'-P energy: -29.157 bonds (distance) P-C4' energy: -23.233 flat angles C4'-P-C4' energy: -32.306 flat angles P-C4'-P energy: -23.399 tors. eta vs tors. theta energy: -50.153 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -557.689775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.689775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.989998 (E_RNA) where: Base-Base interactions energy: -403.891 where: short stacking energy: -160.383 Base-Backbone interact. energy: -0.004 local terms energy: -154.095472 where: bonds (distance) C4'-P energy: -28.828 bonds (distance) P-C4' energy: -27.570 flat angles C4'-P-C4' energy: -27.887 flat angles P-C4'-P energy: -22.059 tors. eta vs tors. theta energy: -47.752 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: 6 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -560.585365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.585365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.858735 (E_RNA) where: Base-Base interactions energy: -408.127 where: short stacking energy: -154.301 Base-Backbone interact. energy: -0.017 local terms energy: -152.714297 where: bonds (distance) C4'-P energy: -27.412 bonds (distance) P-C4' energy: -21.729 flat angles C4'-P-C4' energy: -33.412 flat angles P-C4'-P energy: -24.078 tors. eta vs tors. theta energy: -46.084 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: 7, replica: 3 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -560.779138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.779138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.091001 (E_RNA) where: Base-Base interactions energy: -407.256 where: short stacking energy: -160.165 Base-Backbone interact. energy: -0.293 local terms energy: -153.542176 where: bonds (distance) C4'-P energy: -23.891 bonds (distance) P-C4' energy: -24.284 flat angles C4'-P-C4' energy: -31.376 flat angles P-C4'-P energy: -23.967 tors. eta vs tors. theta energy: -50.024 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: 1 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -539.725230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.725230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.144886 (E_RNA) where: Base-Base interactions energy: -397.452 where: short stacking energy: -153.154 Base-Backbone interact. energy: -0.217 local terms energy: -142.476274 where: bonds (distance) C4'-P energy: -24.074 bonds (distance) P-C4' energy: -19.064 flat angles C4'-P-C4' energy: -32.122 flat angles P-C4'-P energy: -17.116 tors. eta vs tors. theta energy: -50.101 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: 4 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -524.382823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.382823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.885167 (E_RNA) where: Base-Base interactions energy: -384.315 where: short stacking energy: -146.069 Base-Backbone interact. energy: 0.976 local terms energy: -141.546440 where: bonds (distance) C4'-P energy: -28.946 bonds (distance) P-C4' energy: -22.710 flat angles C4'-P-C4' energy: -23.430 flat angles P-C4'-P energy: -18.613 tors. eta vs tors. theta energy: -47.847 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: 10, replica: 10 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -527.139371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.139371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.288645 (E_RNA) where: Base-Base interactions energy: -390.436 where: short stacking energy: -139.397 Base-Backbone interact. energy: -0.122 local terms energy: -136.730403 where: bonds (distance) C4'-P energy: -20.055 bonds (distance) P-C4' energy: -15.678 flat angles C4'-P-C4' energy: -29.701 flat angles P-C4'-P energy: -23.686 tors. eta vs tors. theta energy: -47.610 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: 5 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -592.386669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.386669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.507767 (E_RNA) where: Base-Base interactions energy: -422.675 where: short stacking energy: -161.547 Base-Backbone interact. energy: -0.009 local terms energy: -169.824574 where: bonds (distance) C4'-P energy: -27.545 bonds (distance) P-C4' energy: -32.992 flat angles C4'-P-C4' energy: -34.883 flat angles P-C4'-P energy: -24.715 tors. eta vs tors. theta energy: -49.691 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: 8 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -582.216845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.216845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.366717 (E_RNA) where: Base-Base interactions energy: -427.866 where: short stacking energy: -161.304 Base-Backbone interact. energy: 0.932 local terms energy: -155.433236 where: bonds (distance) C4'-P energy: -20.223 bonds (distance) P-C4' energy: -28.234 flat angles C4'-P-C4' energy: -33.334 flat angles P-C4'-P energy: -22.995 tors. eta vs tors. theta energy: -50.646 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -576.184088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.184088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.258108 (E_RNA) where: Base-Base interactions energy: -422.628 where: short stacking energy: -155.660 Base-Backbone interact. energy: -0.000 local terms energy: -154.050900 where: bonds (distance) C4'-P energy: -25.204 bonds (distance) P-C4' energy: -25.310 flat angles C4'-P-C4' energy: -33.519 flat angles P-C4'-P energy: -21.297 tors. eta vs tors. theta energy: -48.721 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.421 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -563.751025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.751025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.238768 (E_RNA) where: Base-Base interactions energy: -409.381 where: short stacking energy: -153.515 Base-Backbone interact. energy: -0.001 local terms energy: -154.856521 where: bonds (distance) C4'-P energy: -22.487 bonds (distance) P-C4' energy: -26.062 flat angles C4'-P-C4' energy: -35.378 flat angles P-C4'-P energy: -23.614 tors. eta vs tors. theta energy: -47.316 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: 5, replica: 9 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -563.234897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.234897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.525991 (E_RNA) where: Base-Base interactions energy: -415.314 where: short stacking energy: -156.599 Base-Backbone interact. energy: -0.010 local terms energy: -148.202059 where: bonds (distance) C4'-P energy: -23.299 bonds (distance) P-C4' energy: -23.203 flat angles C4'-P-C4' energy: -29.150 flat angles P-C4'-P energy: -21.740 tors. eta vs tors. theta energy: -50.810 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: 6, replica: 3 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -561.864212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.864212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.305304 (E_RNA) where: Base-Base interactions energy: -407.964 where: short stacking energy: -153.342 Base-Backbone interact. energy: -0.454 local terms energy: -153.887516 where: bonds (distance) C4'-P energy: -27.637 bonds (distance) P-C4' energy: -25.287 flat angles C4'-P-C4' energy: -31.480 flat angles P-C4'-P energy: -18.273 tors. eta vs tors. theta energy: -51.211 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -550.946680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.946680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.578584 (E_RNA) where: Base-Base interactions energy: -404.379 where: short stacking energy: -157.420 Base-Backbone interact. energy: -0.017 local terms energy: -147.183016 where: bonds (distance) C4'-P energy: -26.347 bonds (distance) P-C4' energy: -26.973 flat angles C4'-P-C4' energy: -21.418 flat angles P-C4'-P energy: -24.420 tors. eta vs tors. theta energy: -48.025 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: 8, replica: 4 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -532.093944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.093944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.446203 (E_RNA) where: Base-Base interactions energy: -403.941 where: short stacking energy: -149.343 Base-Backbone interact. energy: -0.030 local terms energy: -128.474697 where: bonds (distance) C4'-P energy: -8.803 bonds (distance) P-C4' energy: -18.457 flat angles C4'-P-C4' energy: -31.129 flat angles P-C4'-P energy: -22.871 tors. eta vs tors. theta energy: -47.215 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: 9, replica: 1 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -531.833552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.833552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.030340 (E_RNA) where: Base-Base interactions energy: -404.891 where: short stacking energy: -146.812 Base-Backbone interact. energy: 0.344 local terms energy: -127.483069 where: bonds (distance) C4'-P energy: -13.539 bonds (distance) P-C4' energy: -19.051 flat angles C4'-P-C4' energy: -26.473 flat angles P-C4'-P energy: -20.344 tors. eta vs tors. theta energy: -48.077 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: 10 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -537.142331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.142331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.828819 (E_RNA) where: Base-Base interactions energy: -397.464 where: short stacking energy: -153.197 Base-Backbone interact. energy: -0.240 local terms energy: -140.124663 where: bonds (distance) C4'-P energy: -17.288 bonds (distance) P-C4' energy: -26.052 flat angles C4'-P-C4' energy: -30.302 flat angles P-C4'-P energy: -17.995 tors. eta vs tors. theta energy: -48.488 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: 1, replica: 8 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -584.827951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.827951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.242252 (E_RNA) where: Base-Base interactions energy: -420.429 where: short stacking energy: -162.519 Base-Backbone interact. energy: -0.009 local terms energy: -164.804830 where: bonds (distance) C4'-P energy: -28.494 bonds (distance) P-C4' energy: -27.185 flat angles C4'-P-C4' energy: -33.443 flat angles P-C4'-P energy: -24.807 tors. eta vs tors. theta energy: -50.875 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: 2, replica: 5 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -593.433442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.433442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.989006 (E_RNA) where: Base-Base interactions energy: -424.992 where: short stacking energy: -159.452 Base-Backbone interact. energy: -0.001 local terms energy: -168.996045 where: bonds (distance) C4'-P energy: -28.484 bonds (distance) P-C4' energy: -27.465 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -28.783 tors. eta vs tors. theta energy: -51.223 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: 2 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -588.309855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.309855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.432545 (E_RNA) where: Base-Base interactions energy: -423.108 where: short stacking energy: -158.580 Base-Backbone interact. energy: -0.001 local terms energy: -165.323088 where: bonds (distance) C4'-P energy: -29.567 bonds (distance) P-C4' energy: -30.676 flat angles C4'-P-C4' energy: -28.207 flat angles P-C4'-P energy: -26.101 tors. eta vs tors. theta energy: -50.772 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: 196 Temperature: 1.050000 Total energy: -570.867832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.867832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.287912 (E_RNA) where: Base-Base interactions energy: -407.722 where: short stacking energy: -156.273 Base-Backbone interact. energy: -0.001 local terms energy: -163.564202 where: bonds (distance) C4'-P energy: -29.369 bonds (distance) P-C4' energy: -27.635 flat angles C4'-P-C4' energy: -33.066 flat angles P-C4'-P energy: -22.130 tors. eta vs tors. theta energy: -51.365 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: 196 Temperature: 1.100000 Total energy: -563.930686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.930686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.153505 (E_RNA) where: Base-Base interactions energy: -407.973 where: short stacking energy: -153.984 Base-Backbone interact. energy: -0.005 local terms energy: -156.175232 where: bonds (distance) C4'-P energy: -25.495 bonds (distance) P-C4' energy: -31.040 flat angles C4'-P-C4' energy: -27.395 flat angles P-C4'-P energy: -21.739 tors. eta vs tors. theta energy: -50.507 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: 9 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -544.866009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.866009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.118623 (E_RNA) where: Base-Base interactions energy: -406.274 where: short stacking energy: -153.151 Base-Backbone interact. energy: -0.014 local terms energy: -138.830445 where: bonds (distance) C4'-P energy: -20.939 bonds (distance) P-C4' energy: -21.368 flat angles C4'-P-C4' energy: -31.238 flat angles P-C4'-P energy: -17.075 tors. eta vs tors. theta energy: -48.211 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: 4 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -545.382081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.382081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.569655 (E_RNA) where: Base-Base interactions energy: -398.959 where: short stacking energy: -142.558 Base-Backbone interact. energy: -0.218 local terms energy: -146.392358 where: bonds (distance) C4'-P energy: -22.148 bonds (distance) P-C4' energy: -26.143 flat angles C4'-P-C4' energy: -29.794 flat angles P-C4'-P energy: -19.468 tors. eta vs tors. theta energy: -48.839 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: 6 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -564.788344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.788344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.053772 (E_RNA) where: Base-Base interactions energy: -410.821 where: short stacking energy: -159.886 Base-Backbone interact. energy: -0.218 local terms energy: -154.014686 where: bonds (distance) C4'-P energy: -30.751 bonds (distance) P-C4' energy: -21.397 flat angles C4'-P-C4' energy: -29.789 flat angles P-C4'-P energy: -23.363 tors. eta vs tors. theta energy: -48.716 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: 10 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -522.662587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.662587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.675708 (E_RNA) where: Base-Base interactions energy: -382.564 where: short stacking energy: -148.717 Base-Backbone interact. energy: -0.003 local terms energy: -141.108332 where: bonds (distance) C4'-P energy: -21.259 bonds (distance) P-C4' energy: -23.942 flat angles C4'-P-C4' energy: -29.723 flat angles P-C4'-P energy: -19.214 tors. eta vs tors. theta energy: -46.971 Dist. restrs. and SS energy: 1.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -524.289467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.289467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.909624 (E_RNA) where: Base-Base interactions energy: -393.949 where: short stacking energy: -146.702 Base-Backbone interact. energy: -0.003 local terms energy: -130.957337 where: bonds (distance) C4'-P energy: -14.854 bonds (distance) P-C4' energy: -22.367 flat angles C4'-P-C4' energy: -31.226 flat angles P-C4'-P energy: -14.466 tors. eta vs tors. theta energy: -48.045 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: 1, replica: 8 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -576.246988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.246988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.341841 (E_RNA) where: Base-Base interactions energy: -418.385 where: short stacking energy: -158.117 Base-Backbone interact. energy: -0.004 local terms energy: -157.953126 where: bonds (distance) C4'-P energy: -23.246 bonds (distance) P-C4' energy: -33.201 flat angles C4'-P-C4' energy: -29.621 flat angles P-C4'-P energy: -25.735 tors. eta vs tors. theta energy: -46.151 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: 2, replica: 5 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -586.736768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.736768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.960930 (E_RNA) where: Base-Base interactions energy: -423.155 where: short stacking energy: -161.201 Base-Backbone interact. energy: -0.001 local terms energy: -164.213911 where: bonds (distance) C4'-P energy: -22.886 bonds (distance) P-C4' energy: -32.076 flat angles C4'-P-C4' energy: -32.862 flat angles P-C4'-P energy: -28.137 tors. eta vs tors. theta energy: -48.252 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.409 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -581.721534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.721534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.915123 (E_RNA) where: Base-Base interactions energy: -426.661 where: short stacking energy: -159.258 Base-Backbone interact. energy: -0.001 local terms energy: -155.253181 where: bonds (distance) C4'-P energy: -30.054 bonds (distance) P-C4' energy: -31.852 flat angles C4'-P-C4' energy: -25.123 flat angles P-C4'-P energy: -21.245 tors. eta vs tors. theta energy: -46.980 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: 4, replica: 3 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -577.741012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.741012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.990073 (E_RNA) where: Base-Base interactions energy: -421.769 where: short stacking energy: -161.735 Base-Backbone interact. energy: -0.002 local terms energy: -156.219191 where: bonds (distance) C4'-P energy: -28.964 bonds (distance) P-C4' energy: -24.587 flat angles C4'-P-C4' energy: -31.171 flat angles P-C4'-P energy: -19.793 tors. eta vs tors. theta energy: -51.704 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: 7 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -570.999220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.999220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.228630 (E_RNA) where: Base-Base interactions energy: -415.209 where: short stacking energy: -155.824 Base-Backbone interact. energy: -0.001 local terms energy: -156.018755 where: bonds (distance) C4'-P energy: -26.440 bonds (distance) P-C4' energy: -23.981 flat angles C4'-P-C4' energy: -34.403 flat angles P-C4'-P energy: -20.547 tors. eta vs tors. theta energy: -50.647 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: 4 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -564.482404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.482404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.919368 (E_RNA) where: Base-Base interactions energy: -416.178 where: short stacking energy: -152.642 Base-Backbone interact. energy: -0.000 local terms energy: -148.740988 where: bonds (distance) C4'-P energy: -23.811 bonds (distance) P-C4' energy: -22.091 flat angles C4'-P-C4' energy: -32.350 flat angles P-C4'-P energy: -19.259 tors. eta vs tors. theta energy: -51.231 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: 9 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -533.843203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.843203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.984930 (E_RNA) where: Base-Base interactions energy: -404.111 where: short stacking energy: -149.840 Base-Backbone interact. energy: -0.050 local terms energy: -129.823718 where: bonds (distance) C4'-P energy: -22.332 bonds (distance) P-C4' energy: -15.592 flat angles C4'-P-C4' energy: -28.941 flat angles P-C4'-P energy: -15.757 tors. eta vs tors. theta energy: -47.202 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -551.217741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.217741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.608075 (E_RNA) where: Base-Base interactions energy: -401.331 where: short stacking energy: -157.924 Base-Backbone interact. energy: -0.000 local terms energy: -150.277175 where: bonds (distance) C4'-P energy: -23.037 bonds (distance) P-C4' energy: -25.532 flat angles C4'-P-C4' energy: -30.914 flat angles P-C4'-P energy: -20.094 tors. eta vs tors. theta energy: -50.701 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -537.119708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.119708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.618140 (E_RNA) where: Base-Base interactions energy: -389.007 where: short stacking energy: -146.069 Base-Backbone interact. energy: -0.717 local terms energy: -147.893852 where: bonds (distance) C4'-P energy: -21.976 bonds (distance) P-C4' energy: -23.230 flat angles C4'-P-C4' energy: -32.953 flat angles P-C4'-P energy: -19.788 tors. eta vs tors. theta energy: -49.947 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: 1 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -536.388437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.388437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.531015 (E_RNA) where: Base-Base interactions energy: -396.309 where: short stacking energy: -154.921 Base-Backbone interact. energy: -0.595 local terms energy: -139.626818 where: bonds (distance) C4'-P energy: -16.297 bonds (distance) P-C4' energy: -28.445 flat angles C4'-P-C4' energy: -20.326 flat angles P-C4'-P energy: -25.832 tors. eta vs tors. theta energy: -48.726 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: 1, replica: 5 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -594.398954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.398954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.599864 (E_RNA) where: Base-Base interactions energy: -429.650 where: short stacking energy: -164.526 Base-Backbone interact. energy: -0.001 local terms energy: -164.948720 where: bonds (distance) C4'-P energy: -24.280 bonds (distance) P-C4' energy: -34.392 flat angles C4'-P-C4' energy: -33.398 flat angles P-C4'-P energy: -21.675 tors. eta vs tors. theta energy: -51.204 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: 8 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -577.447651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.447651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.630125 (E_RNA) where: Base-Base interactions energy: -421.116 where: short stacking energy: -161.394 Base-Backbone interact. energy: -0.001 local terms energy: -156.512706 where: bonds (distance) C4'-P energy: -28.429 bonds (distance) P-C4' energy: -22.712 flat angles C4'-P-C4' energy: -29.934 flat angles P-C4'-P energy: -27.233 tors. eta vs tors. theta energy: -48.204 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: 3 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -580.982021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.982021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.529982 (E_RNA) where: Base-Base interactions energy: -420.228 where: short stacking energy: -161.238 Base-Backbone interact. energy: -0.002 local terms energy: -161.373112 where: bonds (distance) C4'-P energy: -31.296 bonds (distance) P-C4' energy: -25.660 flat angles C4'-P-C4' energy: -31.435 flat angles P-C4'-P energy: -24.458 tors. eta vs tors. theta energy: -48.524 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -580.170203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.170203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.217491 (E_RNA) where: Base-Base interactions energy: -415.437 where: short stacking energy: -161.067 Base-Backbone interact. energy: -0.001 local terms energy: -165.624480 where: bonds (distance) C4'-P energy: -32.374 bonds (distance) P-C4' energy: -25.900 flat angles C4'-P-C4' energy: -32.971 flat angles P-C4'-P energy: -26.216 tors. eta vs tors. theta energy: -48.163 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.844 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -570.147650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.147650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.241674 (E_RNA) where: Base-Base interactions energy: -409.978 where: short stacking energy: -156.390 Base-Backbone interact. energy: -0.007 local terms energy: -160.256873 where: bonds (distance) C4'-P energy: -25.488 bonds (distance) P-C4' energy: -28.549 flat angles C4'-P-C4' energy: -33.233 flat angles P-C4'-P energy: -23.938 tors. eta vs tors. theta energy: -49.049 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: 7 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -551.429420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.429420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.445561 (E_RNA) where: Base-Base interactions energy: -404.869 where: short stacking energy: -153.963 Base-Backbone interact. energy: -0.007 local terms energy: -147.569722 where: bonds (distance) C4'-P energy: -20.338 bonds (distance) P-C4' energy: -28.342 flat angles C4'-P-C4' energy: -31.015 flat angles P-C4'-P energy: -19.472 tors. eta vs tors. theta energy: -48.402 Dist. restrs. and SS energy: 1.016 (S_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: -550.242437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.242437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.692715 (E_RNA) where: Base-Base interactions energy: -390.501 where: short stacking energy: -145.817 Base-Backbone interact. energy: -0.001 local terms energy: -160.190827 where: bonds (distance) C4'-P energy: -24.731 bonds (distance) P-C4' energy: -32.744 flat angles C4'-P-C4' energy: -33.676 flat angles P-C4'-P energy: -18.660 tors. eta vs tors. theta energy: -50.380 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: 8, replica: 9 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -534.926316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.926316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.638937 (E_RNA) where: Base-Base interactions energy: -388.428 where: short stacking energy: -149.385 Base-Backbone interact. energy: -0.000 local terms energy: -147.210189 where: bonds (distance) C4'-P energy: -26.911 bonds (distance) P-C4' energy: -24.008 flat angles C4'-P-C4' energy: -28.050 flat angles P-C4'-P energy: -24.930 tors. eta vs tors. theta energy: -43.311 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -501.578681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.578681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.252369 (E_RNA) where: Base-Base interactions energy: -374.875 where: short stacking energy: -144.303 Base-Backbone interact. energy: -0.010 local terms energy: -127.366777 where: bonds (distance) C4'-P energy: -29.379 bonds (distance) P-C4' energy: -17.726 flat angles C4'-P-C4' energy: -24.860 flat angles P-C4'-P energy: -15.360 tors. eta vs tors. theta energy: -40.043 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: 10, replica: 10 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -514.035953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.035953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.278536 (E_RNA) where: Base-Base interactions energy: -384.399 where: short stacking energy: -142.772 Base-Backbone interact. energy: -0.110 local terms energy: -129.770221 where: bonds (distance) C4'-P energy: -21.897 bonds (distance) P-C4' energy: -21.292 flat angles C4'-P-C4' energy: -25.641 flat angles P-C4'-P energy: -15.911 tors. eta vs tors. theta energy: -45.030 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: 1, replica: 5 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -591.548061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.548061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.778929 (E_RNA) where: Base-Base interactions energy: -424.220 where: short stacking energy: -156.616 Base-Backbone interact. energy: -0.004 local terms energy: -167.839033 where: bonds (distance) C4'-P energy: -25.550 bonds (distance) P-C4' energy: -34.477 flat angles C4'-P-C4' energy: -33.495 flat angles P-C4'-P energy: -25.004 tors. eta vs tors. theta energy: -49.314 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -588.024085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.024085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.446107 (E_RNA) where: Base-Base interactions energy: -425.965 where: short stacking energy: -166.050 Base-Backbone interact. energy: -0.042 local terms energy: -162.439497 where: bonds (distance) C4'-P energy: -29.446 bonds (distance) P-C4' energy: -26.589 flat angles C4'-P-C4' energy: -30.345 flat angles P-C4'-P energy: -27.290 tors. eta vs tors. theta energy: -48.770 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -574.895883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.895883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.375733 (E_RNA) where: Base-Base interactions energy: -424.561 where: short stacking energy: -165.371 Base-Backbone interact. energy: -0.240 local terms energy: -150.575229 where: bonds (distance) C4'-P energy: -27.851 bonds (distance) P-C4' energy: -29.685 flat angles C4'-P-C4' energy: -24.117 flat angles P-C4'-P energy: -18.665 tors. eta vs tors. theta energy: -50.257 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: 4, replica: 2 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -582.765617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.765617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.775430 (E_RNA) where: Base-Base interactions energy: -419.106 where: short stacking energy: -162.232 Base-Backbone interact. energy: -0.002 local terms energy: -163.667503 where: bonds (distance) C4'-P energy: -27.136 bonds (distance) P-C4' energy: -33.045 flat angles C4'-P-C4' energy: -30.409 flat angles P-C4'-P energy: -22.883 tors. eta vs tors. theta energy: -50.194 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -571.992228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.992228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.292314 (E_RNA) where: Base-Base interactions energy: -415.987 where: short stacking energy: -158.406 Base-Backbone interact. energy: -0.000 local terms energy: -156.304592 where: bonds (distance) C4'-P energy: -27.792 bonds (distance) P-C4' energy: -26.317 flat angles C4'-P-C4' energy: -27.559 flat angles P-C4'-P energy: -23.628 tors. eta vs tors. theta energy: -51.008 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: 6 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -558.542741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.542741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.672845 (E_RNA) where: Base-Base interactions energy: -407.791 where: short stacking energy: -153.242 Base-Backbone interact. energy: 0.342 local terms energy: -151.223736 where: bonds (distance) C4'-P energy: -25.807 bonds (distance) P-C4' energy: -25.929 flat angles C4'-P-C4' energy: -27.742 flat angles P-C4'-P energy: -21.361 tors. eta vs tors. theta energy: -50.384 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -551.604914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.604914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.186523 (E_RNA) where: Base-Base interactions energy: -402.232 where: short stacking energy: -150.671 Base-Backbone interact. energy: -0.001 local terms energy: -149.953689 where: bonds (distance) C4'-P energy: -24.627 bonds (distance) P-C4' energy: -27.805 flat angles C4'-P-C4' energy: -28.254 flat angles P-C4'-P energy: -18.845 tors. eta vs tors. theta energy: -50.422 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: 8, replica: 1 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -505.485712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.485712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.175401 (E_RNA) where: Base-Base interactions energy: -368.663 where: short stacking energy: -133.796 Base-Backbone interact. energy: -0.002 local terms energy: -137.510490 where: bonds (distance) C4'-P energy: -25.689 bonds (distance) P-C4' energy: -20.057 flat angles C4'-P-C4' energy: -26.217 flat angles P-C4'-P energy: -22.973 tors. eta vs tors. theta energy: -42.574 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -537.234141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.234141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.811232 (E_RNA) where: Base-Base interactions energy: -398.122 where: short stacking energy: -146.224 Base-Backbone interact. energy: -0.001 local terms energy: -139.688466 where: bonds (distance) C4'-P energy: -30.318 bonds (distance) P-C4' energy: -13.521 flat angles C4'-P-C4' energy: -29.100 flat angles P-C4'-P energy: -20.289 tors. eta vs tors. theta energy: -46.461 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: 10, replica: 10 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -519.119462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.119462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.001035 (E_RNA) where: Base-Base interactions energy: -389.314 where: short stacking energy: -149.839 Base-Backbone interact. energy: -0.031 local terms energy: -130.656924 where: bonds (distance) C4'-P energy: -25.983 bonds (distance) P-C4' energy: -13.623 flat angles C4'-P-C4' energy: -26.750 flat angles P-C4'-P energy: -16.331 tors. eta vs tors. theta energy: -47.969 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -591.548148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.548148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.596464 (E_RNA) where: Base-Base interactions energy: -422.543 where: short stacking energy: -161.402 Base-Backbone interact. energy: -0.001 local terms energy: -170.041817 where: bonds (distance) C4'-P energy: -32.239 bonds (distance) P-C4' energy: -31.533 flat angles C4'-P-C4' energy: -30.599 flat angles P-C4'-P energy: -24.262 tors. eta vs tors. theta energy: -51.408 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.990 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -583.412695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.412695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.631968 (E_RNA) where: Base-Base interactions energy: -416.864 where: short stacking energy: -157.478 Base-Backbone interact. energy: -0.289 local terms energy: -166.861694 where: bonds (distance) C4'-P energy: -27.638 bonds (distance) P-C4' energy: -33.124 flat angles C4'-P-C4' energy: -32.337 flat angles P-C4'-P energy: -23.675 tors. eta vs tors. theta energy: -50.087 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.383 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -576.568461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.568461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.876949 (E_RNA) where: Base-Base interactions energy: -419.098 where: short stacking energy: -160.579 Base-Backbone interact. energy: -0.005 local terms energy: -157.773811 where: bonds (distance) C4'-P energy: -20.140 bonds (distance) P-C4' energy: -29.502 flat angles C4'-P-C4' energy: -33.725 flat angles P-C4'-P energy: -23.791 tors. eta vs tors. theta energy: -50.617 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: 2 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -570.493381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.493381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.863126 (E_RNA) where: Base-Base interactions energy: -409.736 where: short stacking energy: -154.806 Base-Backbone interact. energy: -0.061 local terms energy: -161.066384 where: bonds (distance) C4'-P energy: -29.999 bonds (distance) P-C4' energy: -28.999 flat angles C4'-P-C4' energy: -25.707 flat angles P-C4'-P energy: -27.152 tors. eta vs tors. theta energy: -49.210 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: 200 Temperature: 1.100000 Total energy: -571.206937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.206937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.665021 (E_RNA) where: Base-Base interactions energy: -421.227 where: short stacking energy: -164.199 Base-Backbone interact. energy: -0.003 local terms energy: -150.434704 where: bonds (distance) C4'-P energy: -23.846 bonds (distance) P-C4' energy: -24.291 flat angles C4'-P-C4' energy: -30.296 flat angles P-C4'-P energy: -22.736 tors. eta vs tors. theta energy: -49.265 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: 6, replica: 4 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -561.633424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.633424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.036684 (E_RNA) where: Base-Base interactions energy: -411.395 where: short stacking energy: -160.528 Base-Backbone interact. energy: -0.001 local terms energy: -150.640713 where: bonds (distance) C4'-P energy: -28.202 bonds (distance) P-C4' energy: -21.771 flat angles C4'-P-C4' energy: -31.306 flat angles P-C4'-P energy: -21.126 tors. eta vs tors. theta energy: -48.236 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: 7 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -540.418747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.418747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.724455 (E_RNA) where: Base-Base interactions energy: -402.299 where: short stacking energy: -154.932 Base-Backbone interact. energy: -0.003 local terms energy: -138.423207 where: bonds (distance) C4'-P energy: -23.324 bonds (distance) P-C4' energy: -17.764 flat angles C4'-P-C4' energy: -31.549 flat angles P-C4'-P energy: -17.852 tors. eta vs tors. theta energy: -47.934 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: 1 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -529.355257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.355257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.288662 (E_RNA) where: Base-Base interactions energy: -381.664 where: short stacking energy: -142.825 Base-Backbone interact. energy: -0.001 local terms energy: -148.624091 where: bonds (distance) C4'-P energy: -26.097 bonds (distance) P-C4' energy: -29.255 flat angles C4'-P-C4' energy: -27.417 flat angles P-C4'-P energy: -21.462 tors. eta vs tors. theta energy: -44.394 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -538.993990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.993990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.340695 (E_RNA) where: Base-Base interactions energy: -392.975 where: short stacking energy: -155.235 Base-Backbone interact. energy: -0.016 local terms energy: -146.349755 where: bonds (distance) C4'-P energy: -25.490 bonds (distance) P-C4' energy: -22.189 flat angles C4'-P-C4' energy: -27.924 flat angles P-C4'-P energy: -19.569 tors. eta vs tors. theta energy: -51.177 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -531.876125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.876125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.252507 (E_RNA) where: Base-Base interactions energy: -384.526 where: short stacking energy: -139.059 Base-Backbone interact. energy: -0.002 local terms energy: -147.724188 where: bonds (distance) C4'-P energy: -25.844 bonds (distance) P-C4' energy: -24.287 flat angles C4'-P-C4' energy: -27.975 flat angles P-C4'-P energy: -24.907 tors. eta vs tors. theta energy: -44.711 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: 1, replica: 3 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -590.352836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.352836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.663781 (E_RNA) where: Base-Base interactions energy: -432.375 where: short stacking energy: -164.219 Base-Backbone interact. energy: -0.001 local terms energy: -158.287555 where: bonds (distance) C4'-P energy: -25.398 bonds (distance) P-C4' energy: -29.839 flat angles C4'-P-C4' energy: -27.629 flat angles P-C4'-P energy: -26.650 tors. eta vs tors. theta energy: -48.771 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: 8 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -589.986235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.986235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.279416 (E_RNA) where: Base-Base interactions energy: -421.514 where: short stacking energy: -160.441 Base-Backbone interact. energy: -0.001 local terms energy: -168.763755 where: bonds (distance) C4'-P energy: -30.818 bonds (distance) P-C4' energy: -31.799 flat angles C4'-P-C4' energy: -33.691 flat angles P-C4'-P energy: -22.571 tors. eta vs tors. theta energy: -49.884 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: 5 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -584.676623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.676623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.822994 (E_RNA) where: Base-Base interactions energy: -420.434 where: short stacking energy: -160.460 Base-Backbone interact. energy: -0.000 local terms energy: -164.389022 where: bonds (distance) C4'-P energy: -23.300 bonds (distance) P-C4' energy: -29.772 flat angles C4'-P-C4' energy: -33.193 flat angles P-C4'-P energy: -27.612 tors. eta vs tors. theta energy: -50.513 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: 2 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -563.517886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.517886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.596411 (E_RNA) where: Base-Base interactions energy: -416.172 where: short stacking energy: -159.197 Base-Backbone interact. energy: -0.295 local terms energy: -147.128708 where: bonds (distance) C4'-P energy: -25.418 bonds (distance) P-C4' energy: -25.142 flat angles C4'-P-C4' energy: -27.820 flat angles P-C4'-P energy: -22.093 tors. eta vs tors. theta energy: -46.655 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: 6 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -549.688510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.688510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.358597 (E_RNA) where: Base-Base interactions energy: -404.135 where: short stacking energy: -155.496 Base-Backbone interact. energy: -0.010 local terms energy: -146.212787 where: bonds (distance) C4'-P energy: -20.886 bonds (distance) P-C4' energy: -27.018 flat angles C4'-P-C4' energy: -29.174 flat angles P-C4'-P energy: -19.555 tors. eta vs tors. theta energy: -49.579 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -549.352475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.352475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.425711 (E_RNA) where: Base-Base interactions energy: -398.967 where: short stacking energy: -154.773 Base-Backbone interact. energy: 0.154 local terms energy: -150.612906 where: bonds (distance) C4'-P energy: -24.073 bonds (distance) P-C4' energy: -24.821 flat angles C4'-P-C4' energy: -35.695 flat angles P-C4'-P energy: -19.199 tors. eta vs tors. theta energy: -46.824 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: 7, replica: 4 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -550.968105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.968105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.645979 (E_RNA) where: Base-Base interactions energy: -409.066 where: short stacking energy: -161.695 Base-Backbone interact. energy: -0.291 local terms energy: -142.800753 where: bonds (distance) C4'-P energy: -18.981 bonds (distance) P-C4' energy: -21.072 flat angles C4'-P-C4' energy: -30.672 flat angles P-C4'-P energy: -22.480 tors. eta vs tors. theta energy: -49.596 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.512 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -536.285309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.285309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.033036 (E_RNA) where: Base-Base interactions energy: -393.017 where: short stacking energy: -144.208 Base-Backbone interact. energy: -0.042 local terms energy: -143.974779 where: bonds (distance) C4'-P energy: -23.818 bonds (distance) P-C4' energy: -23.510 flat angles C4'-P-C4' energy: -26.185 flat angles P-C4'-P energy: -23.813 tors. eta vs tors. theta energy: -46.649 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -529.428829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.428829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.929836 (E_RNA) where: Base-Base interactions energy: -377.569 where: short stacking energy: -135.246 Base-Backbone interact. energy: -0.005 local terms energy: -152.356089 where: bonds (distance) C4'-P energy: -22.753 bonds (distance) P-C4' energy: -28.887 flat angles C4'-P-C4' energy: -25.717 flat angles P-C4'-P energy: -26.110 tors. eta vs tors. theta energy: -48.890 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: 10, replica: 9 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -489.861203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.861203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.091578 (E_RNA) where: Base-Base interactions energy: -360.968 where: short stacking energy: -140.968 Base-Backbone interact. energy: -0.001 local terms energy: -133.122429 where: bonds (distance) C4'-P energy: -19.125 bonds (distance) P-C4' energy: -29.025 flat angles C4'-P-C4' energy: -24.068 flat angles P-C4'-P energy: -14.973 tors. eta vs tors. theta energy: -45.931 Dist. restrs. and SS energy: 4.230 (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: 8 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -596.213312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.213312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.650422 (E_RNA) where: Base-Base interactions energy: -423.351 where: short stacking energy: -164.163 Base-Backbone interact. energy: -0.001 local terms energy: -173.298052 where: bonds (distance) C4'-P energy: -30.838 bonds (distance) P-C4' energy: -31.844 flat angles C4'-P-C4' energy: -31.810 flat angles P-C4'-P energy: -29.266 tors. eta vs tors. theta energy: -49.540 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: 2, replica: 3 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -584.489462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.489462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.628186 (E_RNA) where: Base-Base interactions energy: -413.705 where: short stacking energy: -161.267 Base-Backbone interact. energy: -0.000 local terms energy: -170.922901 where: bonds (distance) C4'-P energy: -27.772 bonds (distance) P-C4' energy: -30.563 flat angles C4'-P-C4' energy: -34.967 flat angles P-C4'-P energy: -27.687 tors. eta vs tors. theta energy: -49.934 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: 2 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -581.190313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.190313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.323056 (E_RNA) where: Base-Base interactions energy: -418.773 where: short stacking energy: -158.903 Base-Backbone interact. energy: -0.022 local terms energy: -163.456653 where: bonds (distance) C4'-P energy: -31.869 bonds (distance) P-C4' energy: -32.591 flat angles C4'-P-C4' energy: -27.271 flat angles P-C4'-P energy: -21.368 tors. eta vs tors. theta energy: -50.358 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.928 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -576.255387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.255387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.451538 (E_RNA) where: Base-Base interactions energy: -420.091 where: short stacking energy: -162.984 Base-Backbone interact. energy: -0.001 local terms energy: -156.359686 where: bonds (distance) C4'-P energy: -27.109 bonds (distance) P-C4' energy: -21.357 flat angles C4'-P-C4' energy: -33.287 flat angles P-C4'-P energy: -25.773 tors. eta vs tors. theta energy: -48.833 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: 5, replica: 6 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -547.454632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.454632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.578510 (E_RNA) where: Base-Base interactions energy: -409.516 where: short stacking energy: -157.192 Base-Backbone interact. energy: -0.068 local terms energy: -137.994324 where: bonds (distance) C4'-P energy: -21.495 bonds (distance) P-C4' energy: -20.186 flat angles C4'-P-C4' energy: -26.474 flat angles P-C4'-P energy: -21.353 tors. eta vs tors. theta energy: -48.487 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -540.027936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.027936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.483835 (E_RNA) where: Base-Base interactions energy: -395.454 where: short stacking energy: -149.105 Base-Backbone interact. energy: -0.040 local terms energy: -144.990462 where: bonds (distance) C4'-P energy: -19.169 bonds (distance) P-C4' energy: -26.136 flat angles C4'-P-C4' energy: -31.947 flat angles P-C4'-P energy: -21.378 tors. eta vs tors. theta energy: -46.361 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -551.400201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.400201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.687957 (E_RNA) where: Base-Base interactions energy: -399.611 where: short stacking energy: -152.457 Base-Backbone interact. energy: -0.001 local terms energy: -152.075989 where: bonds (distance) C4'-P energy: -23.828 bonds (distance) P-C4' energy: -27.186 flat angles C4'-P-C4' energy: -30.836 flat angles P-C4'-P energy: -21.291 tors. eta vs tors. theta energy: -48.936 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: 4 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -532.070065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.070065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.686324 (E_RNA) where: Base-Base interactions energy: -394.475 where: short stacking energy: -146.017 Base-Backbone interact. energy: -0.001 local terms energy: -138.702450 where: bonds (distance) C4'-P energy: -27.499 bonds (distance) P-C4' energy: -18.023 flat angles C4'-P-C4' energy: -21.928 flat angles P-C4'-P energy: -23.769 tors. eta vs tors. theta energy: -47.484 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.493 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -514.316970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.316970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.732951 (E_RNA) where: Base-Base interactions energy: -384.389 where: short stacking energy: -140.855 Base-Backbone interact. energy: -0.002 local terms energy: -130.341930 where: bonds (distance) C4'-P energy: -22.029 bonds (distance) P-C4' energy: -19.555 flat angles C4'-P-C4' energy: -24.040 flat angles P-C4'-P energy: -23.238 tors. eta vs tors. theta energy: -41.480 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: 1 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -505.912742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.912742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.494837 (E_RNA) where: Base-Base interactions energy: -378.739 where: short stacking energy: -146.599 Base-Backbone interact. energy: -0.310 local terms energy: -127.445673 where: bonds (distance) C4'-P energy: -25.108 bonds (distance) P-C4' energy: -28.014 flat angles C4'-P-C4' energy: -16.502 flat angles P-C4'-P energy: -12.620 tors. eta vs tors. theta energy: -45.202 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: 8 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -594.469658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.469658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.704122 (E_RNA) where: Base-Base interactions energy: -432.726 where: short stacking energy: -165.885 Base-Backbone interact. energy: -0.001 local terms energy: -161.977496 where: bonds (distance) C4'-P energy: -23.848 bonds (distance) P-C4' energy: -29.561 flat angles C4'-P-C4' energy: -34.359 flat angles P-C4'-P energy: -24.697 tors. eta vs tors. theta energy: -49.512 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: 3 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -585.588336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.588336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.834874 (E_RNA) where: Base-Base interactions energy: -420.396 where: short stacking energy: -164.340 Base-Backbone interact. energy: -0.001 local terms energy: -165.437635 where: bonds (distance) C4'-P energy: -28.072 bonds (distance) P-C4' energy: -29.109 flat angles C4'-P-C4' energy: -32.348 flat angles P-C4'-P energy: -27.169 tors. eta vs tors. theta energy: -48.739 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -577.014224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.014224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.315032 (E_RNA) where: Base-Base interactions energy: -412.730 where: short stacking energy: -155.298 Base-Backbone interact. energy: -0.589 local terms energy: -163.996142 where: bonds (distance) C4'-P energy: -32.701 bonds (distance) P-C4' energy: -31.083 flat angles C4'-P-C4' energy: -29.669 flat angles P-C4'-P energy: -23.079 tors. eta vs tors. theta energy: -47.465 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -561.671933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.671933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.172689 (E_RNA) where: Base-Base interactions energy: -406.383 where: short stacking energy: -156.673 Base-Backbone interact. energy: -0.000 local terms energy: -155.789168 where: bonds (distance) C4'-P energy: -25.838 bonds (distance) P-C4' energy: -22.437 flat angles C4'-P-C4' energy: -30.858 flat angles P-C4'-P energy: -26.850 tors. eta vs tors. theta energy: -49.805 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: 5 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -559.857260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.857260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.933390 (E_RNA) where: Base-Base interactions energy: -409.155 where: short stacking energy: -155.933 Base-Backbone interact. energy: -0.014 local terms energy: -150.763969 where: bonds (distance) C4'-P energy: -30.822 bonds (distance) P-C4' energy: -25.743 flat angles C4'-P-C4' energy: -22.342 flat angles P-C4'-P energy: -20.457 tors. eta vs tors. theta energy: -51.399 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: 10 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -548.210114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.210114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.740008 (E_RNA) where: Base-Base interactions energy: -408.548 where: short stacking energy: -155.182 Base-Backbone interact. energy: -0.003 local terms energy: -140.189189 where: bonds (distance) C4'-P energy: -23.940 bonds (distance) P-C4' energy: -14.646 flat angles C4'-P-C4' energy: -28.791 flat angles P-C4'-P energy: -23.170 tors. eta vs tors. theta energy: -49.642 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: 7 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -540.553898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.553898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.397737 (E_RNA) where: Base-Base interactions energy: -405.414 where: short stacking energy: -157.847 Base-Backbone interact. energy: -0.051 local terms energy: -135.933620 where: bonds (distance) C4'-P energy: -24.122 bonds (distance) P-C4' energy: -23.722 flat angles C4'-P-C4' energy: -26.503 flat angles P-C4'-P energy: -13.761 tors. eta vs tors. theta energy: -47.824 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -551.567147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.567147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.046561 (E_RNA) where: Base-Base interactions energy: -409.897 where: short stacking energy: -153.558 Base-Backbone interact. energy: -0.011 local terms energy: -142.138623 where: bonds (distance) C4'-P energy: -23.553 bonds (distance) P-C4' energy: -26.691 flat angles C4'-P-C4' energy: -27.387 flat angles P-C4'-P energy: -21.066 tors. eta vs tors. theta energy: -43.442 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: 4 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -536.214574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.214574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.501795 (E_RNA) where: Base-Base interactions energy: -405.303 where: short stacking energy: -151.935 Base-Backbone interact. energy: -0.053 local terms energy: -131.145810 where: bonds (distance) C4'-P energy: -18.717 bonds (distance) P-C4' energy: -23.424 flat angles C4'-P-C4' energy: -26.585 flat angles P-C4'-P energy: -17.319 tors. eta vs tors. theta energy: -45.101 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -501.374054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.374054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.891221 (E_RNA) where: Base-Base interactions energy: -369.690 where: short stacking energy: -135.166 Base-Backbone interact. energy: -0.001 local terms energy: -132.200749 where: bonds (distance) C4'-P energy: -19.257 bonds (distance) P-C4' energy: -22.287 flat angles C4'-P-C4' energy: -23.292 flat angles P-C4'-P energy: -20.200 tors. eta vs tors. theta energy: -47.165 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: 1, replica: 3 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -589.090737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.090737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.348058 (E_RNA) where: Base-Base interactions energy: -427.476 where: short stacking energy: -162.877 Base-Backbone interact. energy: -0.155 local terms energy: -161.717261 where: bonds (distance) C4'-P energy: -26.788 bonds (distance) P-C4' energy: -30.377 flat angles C4'-P-C4' energy: -31.270 flat angles P-C4'-P energy: -24.139 tors. eta vs tors. theta energy: -49.143 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: 8 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -583.708710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.708710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.837544 (E_RNA) where: Base-Base interactions energy: -421.913 where: short stacking energy: -162.721 Base-Backbone interact. energy: -0.003 local terms energy: -161.922081 where: bonds (distance) C4'-P energy: -30.910 bonds (distance) P-C4' energy: -26.593 flat angles C4'-P-C4' energy: -31.784 flat angles P-C4'-P energy: -23.685 tors. eta vs tors. theta energy: -48.951 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: 2 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -587.145614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.145614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.247302 (E_RNA) where: Base-Base interactions energy: -423.484 where: short stacking energy: -162.216 Base-Backbone interact. energy: -0.005 local terms energy: -164.685508 where: bonds (distance) C4'-P energy: -27.820 bonds (distance) P-C4' energy: -30.083 flat angles C4'-P-C4' energy: -34.631 flat angles P-C4'-P energy: -21.538 tors. eta vs tors. theta energy: -50.613 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.927 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -556.118659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.118659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.300111 (E_RNA) where: Base-Base interactions energy: -411.544 where: short stacking energy: -156.896 Base-Backbone interact. energy: -0.002 local terms energy: -144.754772 where: bonds (distance) C4'-P energy: -29.786 bonds (distance) P-C4' energy: -22.729 flat angles C4'-P-C4' energy: -24.384 flat angles P-C4'-P energy: -20.457 tors. eta vs tors. theta energy: -47.399 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: 10 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -576.473051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.473051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.555232 (E_RNA) where: Base-Base interactions energy: -417.129 where: short stacking energy: -158.119 Base-Backbone interact. energy: -0.000 local terms energy: -159.425531 where: bonds (distance) C4'-P energy: -27.519 bonds (distance) P-C4' energy: -25.425 flat angles C4'-P-C4' energy: -31.602 flat angles P-C4'-P energy: -23.936 tors. eta vs tors. theta energy: -50.944 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: 5 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -548.589769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.589769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.845966 (E_RNA) where: Base-Base interactions energy: -406.119 where: short stacking energy: -151.197 Base-Backbone interact. energy: 0.144 local terms energy: -142.871229 where: bonds (distance) C4'-P energy: -21.190 bonds (distance) P-C4' energy: -25.520 flat angles C4'-P-C4' energy: -30.631 flat angles P-C4'-P energy: -19.672 tors. eta vs tors. theta energy: -45.859 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: 9 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -557.249661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.249661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.793006 (E_RNA) where: Base-Base interactions energy: -405.123 where: short stacking energy: -152.684 Base-Backbone interact. energy: -0.233 local terms energy: -152.436992 where: bonds (distance) C4'-P energy: -23.124 bonds (distance) P-C4' energy: -24.541 flat angles C4'-P-C4' energy: -32.905 flat angles P-C4'-P energy: -24.671 tors. eta vs tors. theta energy: -47.195 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -535.417592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.417592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.001854 (E_RNA) where: Base-Base interactions energy: -399.442 where: short stacking energy: -150.426 Base-Backbone interact. energy: -0.042 local terms energy: -136.518603 where: bonds (distance) C4'-P energy: -13.943 bonds (distance) P-C4' energy: -21.695 flat angles C4'-P-C4' energy: -31.887 flat angles P-C4'-P energy: -21.340 tors. eta vs tors. theta energy: -47.654 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: 4 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -536.011362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.011362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.712169 (E_RNA) where: Base-Base interactions energy: -383.649 where: short stacking energy: -144.765 Base-Backbone interact. energy: -0.017 local terms energy: -153.046404 where: bonds (distance) C4'-P energy: -29.710 bonds (distance) P-C4' energy: -22.785 flat angles C4'-P-C4' energy: -28.385 flat angles P-C4'-P energy: -24.177 tors. eta vs tors. theta energy: -47.988 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -523.268750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.268750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.818991 (E_RNA) where: Base-Base interactions energy: -389.194 where: short stacking energy: -153.024 Base-Backbone interact. energy: -0.019 local terms energy: -134.606353 where: bonds (distance) C4'-P energy: -16.832 bonds (distance) P-C4' energy: -26.850 flat angles C4'-P-C4' energy: -24.080 flat angles P-C4'-P energy: -20.233 tors. eta vs tors. theta energy: -46.612 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -590.727848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.727848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.858568 (E_RNA) where: Base-Base interactions energy: -421.302 where: short stacking energy: -161.466 Base-Backbone interact. energy: -0.042 local terms energy: -169.514350 where: bonds (distance) C4'-P energy: -30.689 bonds (distance) P-C4' energy: -26.166 flat angles C4'-P-C4' energy: -35.725 flat angles P-C4'-P energy: -25.189 tors. eta vs tors. theta energy: -51.746 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: 2 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -601.624625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.624625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.923717 (E_RNA) where: Base-Base interactions energy: -427.218 where: short stacking energy: -168.869 Base-Backbone interact. energy: -0.000 local terms energy: -174.705580 where: bonds (distance) C4'-P energy: -31.851 bonds (distance) P-C4' energy: -31.211 flat angles C4'-P-C4' energy: -33.858 flat angles P-C4'-P energy: -25.727 tors. eta vs tors. theta energy: -52.058 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -579.586760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.586760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.776217 (E_RNA) where: Base-Base interactions energy: -417.473 where: short stacking energy: -159.592 Base-Backbone interact. energy: -0.001 local terms energy: -162.301964 where: bonds (distance) C4'-P energy: -27.303 bonds (distance) P-C4' energy: -27.733 flat angles C4'-P-C4' energy: -32.316 flat angles P-C4'-P energy: -23.769 tors. eta vs tors. theta energy: -51.181 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: 10 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -574.309530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.309530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.777812 (E_RNA) where: Base-Base interactions energy: -424.024 where: short stacking energy: -161.984 Base-Backbone interact. energy: -0.001 local terms energy: -150.753143 where: bonds (distance) C4'-P energy: -22.305 bonds (distance) P-C4' energy: -25.973 flat angles C4'-P-C4' energy: -26.299 flat angles P-C4'-P energy: -24.190 tors. eta vs tors. theta energy: -51.985 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: 6 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -548.877371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.877371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.342768 (E_RNA) where: Base-Base interactions energy: -406.280 where: short stacking energy: -152.856 Base-Backbone interact. energy: -0.008 local terms energy: -143.054658 where: bonds (distance) C4'-P energy: -20.285 bonds (distance) P-C4' energy: -27.122 flat angles C4'-P-C4' energy: -31.902 flat angles P-C4'-P energy: -17.006 tors. eta vs tors. theta energy: -46.739 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: 6, replica: 9 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -560.026792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.026792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.180171 (E_RNA) where: Base-Base interactions energy: -411.669 where: short stacking energy: -156.668 Base-Backbone interact. energy: -0.006 local terms energy: -148.505707 where: bonds (distance) C4'-P energy: -22.340 bonds (distance) P-C4' energy: -24.325 flat angles C4'-P-C4' energy: -29.354 flat angles P-C4'-P energy: -22.146 tors. eta vs tors. theta energy: -50.342 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: 5 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -555.282559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.282559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.476031 (E_RNA) where: Base-Base interactions energy: -404.488 where: short stacking energy: -155.487 Base-Backbone interact. energy: -0.001 local terms energy: -150.986647 where: bonds (distance) C4'-P energy: -27.100 bonds (distance) P-C4' energy: -19.873 flat angles C4'-P-C4' energy: -30.232 flat angles P-C4'-P energy: -24.784 tors. eta vs tors. theta energy: -48.998 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: 8, replica: 7 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -530.246559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.246559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.154848 (E_RNA) where: Base-Base interactions energy: -382.811 where: short stacking energy: -144.283 Base-Backbone interact. energy: -0.240 local terms energy: -148.104276 where: bonds (distance) C4'-P energy: -19.691 bonds (distance) P-C4' energy: -31.199 flat angles C4'-P-C4' energy: -28.110 flat angles P-C4'-P energy: -21.293 tors. eta vs tors. theta energy: -47.811 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -545.597817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.597817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.810502 (E_RNA) where: Base-Base interactions energy: -399.117 where: short stacking energy: -147.640 Base-Backbone interact. energy: -0.001 local terms energy: -146.693019 where: bonds (distance) C4'-P energy: -26.176 bonds (distance) P-C4' energy: -12.384 flat angles C4'-P-C4' energy: -33.829 flat angles P-C4'-P energy: -26.517 tors. eta vs tors. theta energy: -47.788 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: 1 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -514.499937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.499937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.375669 (E_RNA) where: Base-Base interactions energy: -389.267 where: short stacking energy: -152.028 Base-Backbone interact. energy: -0.049 local terms energy: -126.060426 where: bonds (distance) C4'-P energy: -21.736 bonds (distance) P-C4' energy: -20.585 flat angles C4'-P-C4' energy: -25.700 flat angles P-C4'-P energy: -13.285 tors. eta vs tors. theta energy: -44.755 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -586.396256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.396256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.596740 (E_RNA) where: Base-Base interactions energy: -424.402 where: short stacking energy: -168.198 Base-Backbone interact. energy: -0.001 local terms energy: -162.193586 where: bonds (distance) C4'-P energy: -24.385 bonds (distance) P-C4' energy: -26.962 flat angles C4'-P-C4' energy: -32.465 flat angles P-C4'-P energy: -26.780 tors. eta vs tors. theta energy: -51.601 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -590.794103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.794103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.084117 (E_RNA) where: Base-Base interactions energy: -430.967 where: short stacking energy: -162.846 Base-Backbone interact. energy: -0.001 local terms energy: -160.116396 where: bonds (distance) C4'-P energy: -24.317 bonds (distance) P-C4' energy: -27.339 flat angles C4'-P-C4' energy: -32.955 flat angles P-C4'-P energy: -24.226 tors. eta vs tors. theta energy: -51.279 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -579.512033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.512033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.035911 (E_RNA) where: Base-Base interactions energy: -415.817 where: short stacking energy: -159.531 Base-Backbone interact. energy: -0.043 local terms energy: -164.176285 where: bonds (distance) C4'-P energy: -27.146 bonds (distance) P-C4' energy: -31.446 flat angles C4'-P-C4' energy: -32.364 flat angles P-C4'-P energy: -21.333 tors. eta vs tors. theta energy: -51.887 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: 4, replica: 8 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -561.773097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.773097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.818169 (E_RNA) where: Base-Base interactions energy: -411.343 where: short stacking energy: -159.770 Base-Backbone interact. energy: -0.000 local terms energy: -150.475297 where: bonds (distance) C4'-P energy: -17.825 bonds (distance) P-C4' energy: -29.501 flat angles C4'-P-C4' energy: -30.526 flat angles P-C4'-P energy: -21.481 tors. eta vs tors. theta energy: -51.142 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: 6 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -562.530239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.530239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.899125 (E_RNA) where: Base-Base interactions energy: -417.439 where: short stacking energy: -160.794 Base-Backbone interact. energy: -0.002 local terms energy: -145.458897 where: bonds (distance) C4'-P energy: -22.706 bonds (distance) P-C4' energy: -20.801 flat angles C4'-P-C4' energy: -27.582 flat angles P-C4'-P energy: -27.284 tors. eta vs tors. theta energy: -47.086 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -560.841707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.841707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.081420 (E_RNA) where: Base-Base interactions energy: -404.558 where: short stacking energy: -156.126 Base-Backbone interact. energy: -0.002 local terms energy: -156.522079 where: bonds (distance) C4'-P energy: -26.851 bonds (distance) P-C4' energy: -25.207 flat angles C4'-P-C4' energy: -32.339 flat angles P-C4'-P energy: -22.835 tors. eta vs tors. theta energy: -49.290 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: 7 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -547.337402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.337402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.666882 (E_RNA) where: Base-Base interactions energy: -402.769 where: short stacking energy: -153.796 Base-Backbone interact. energy: -0.005 local terms energy: -144.892835 where: bonds (distance) C4'-P energy: -24.980 bonds (distance) P-C4' energy: -25.251 flat angles C4'-P-C4' energy: -24.445 flat angles P-C4'-P energy: -22.759 tors. eta vs tors. theta energy: -47.458 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: 5 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -538.306591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.306591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.631882 (E_RNA) where: Base-Base interactions energy: -400.961 where: short stacking energy: -152.327 Base-Backbone interact. energy: -0.407 local terms energy: -137.264690 where: bonds (distance) C4'-P energy: -25.511 bonds (distance) P-C4' energy: -17.757 flat angles C4'-P-C4' energy: -28.082 flat angles P-C4'-P energy: -15.386 tors. eta vs tors. theta energy: -50.529 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: 1 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -545.863466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.863466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.628637 (E_RNA) where: Base-Base interactions energy: -400.674 where: short stacking energy: -145.947 Base-Backbone interact. energy: -0.001 local terms energy: -145.953252 where: bonds (distance) C4'-P energy: -24.877 bonds (distance) P-C4' energy: -16.646 flat angles C4'-P-C4' energy: -31.106 flat angles P-C4'-P energy: -25.886 tors. eta vs tors. theta energy: -47.438 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -528.109134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.109134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.421471 (E_RNA) where: Base-Base interactions energy: -391.145 where: short stacking energy: -148.081 Base-Backbone interact. energy: -0.011 local terms energy: -137.265704 where: bonds (distance) C4'-P energy: -20.708 bonds (distance) P-C4' energy: -20.064 flat angles C4'-P-C4' energy: -28.845 flat angles P-C4'-P energy: -19.691 tors. eta vs tors. theta energy: -47.958 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -597.249972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.249972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.390474 (E_RNA) where: Base-Base interactions energy: -426.205 where: short stacking energy: -162.821 Base-Backbone interact. energy: -0.004 local terms energy: -171.181167 where: bonds (distance) C4'-P energy: -26.504 bonds (distance) P-C4' energy: -34.381 flat angles C4'-P-C4' energy: -33.148 flat angles P-C4'-P energy: -26.390 tors. eta vs tors. theta energy: -50.759 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: 207 Temperature: 0.950000 Total energy: -587.770109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.770109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.812444 (E_RNA) where: Base-Base interactions energy: -421.681 where: short stacking energy: -163.752 Base-Backbone interact. energy: -0.001 local terms energy: -166.130338 where: bonds (distance) C4'-P energy: -25.213 bonds (distance) P-C4' energy: -27.445 flat angles C4'-P-C4' energy: -33.570 flat angles P-C4'-P energy: -27.658 tors. eta vs tors. theta energy: -52.244 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: 3, replica: 10 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -578.475066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.475066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.527611 (E_RNA) where: Base-Base interactions energy: -418.065 where: short stacking energy: -161.318 Base-Backbone interact. energy: -0.001 local terms energy: -160.461780 where: bonds (distance) C4'-P energy: -29.385 bonds (distance) P-C4' energy: -28.280 flat angles C4'-P-C4' energy: -26.851 flat angles P-C4'-P energy: -23.790 tors. eta vs tors. theta energy: -52.156 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: 4, replica: 6 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -583.277843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.277843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.307251 (E_RNA) where: Base-Base interactions energy: -420.260 where: short stacking energy: -155.528 Base-Backbone interact. energy: -0.001 local terms energy: -163.046383 where: bonds (distance) C4'-P energy: -27.989 bonds (distance) P-C4' energy: -29.715 flat angles C4'-P-C4' energy: -33.131 flat angles P-C4'-P energy: -22.907 tors. eta vs tors. theta energy: -49.305 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: 5, replica: 8 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -552.586579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.586579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.988079 (E_RNA) where: Base-Base interactions energy: -405.624 where: short stacking energy: -151.318 Base-Backbone interact. energy: -0.001 local terms energy: -147.362855 where: bonds (distance) C4'-P energy: -29.212 bonds (distance) P-C4' energy: -24.982 flat angles C4'-P-C4' energy: -26.260 flat angles P-C4'-P energy: -20.728 tors. eta vs tors. theta energy: -46.181 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: 9 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -541.515789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.515789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.857233 (E_RNA) where: Base-Base interactions energy: -405.507 where: short stacking energy: -149.963 Base-Backbone interact. energy: -0.008 local terms energy: -136.342681 where: bonds (distance) C4'-P energy: -29.320 bonds (distance) P-C4' energy: -17.618 flat angles C4'-P-C4' energy: -27.149 flat angles P-C4'-P energy: -15.661 tors. eta vs tors. theta energy: -46.593 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: 7 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -546.305213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.305213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.687974 (E_RNA) where: Base-Base interactions energy: -398.267 where: short stacking energy: -151.660 Base-Backbone interact. energy: -0.001 local terms energy: -148.419946 where: bonds (distance) C4'-P energy: -26.567 bonds (distance) P-C4' energy: -29.483 flat angles C4'-P-C4' energy: -27.891 flat angles P-C4'-P energy: -16.356 tors. eta vs tors. theta energy: -48.124 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: 1 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -540.022891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.022891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.350734 (E_RNA) where: Base-Base interactions energy: -396.250 where: short stacking energy: -149.841 Base-Backbone interact. energy: -0.003 local terms energy: -144.097218 where: bonds (distance) C4'-P energy: -22.951 bonds (distance) P-C4' energy: -22.280 flat angles C4'-P-C4' energy: -28.794 flat angles P-C4'-P energy: -20.222 tors. eta vs tors. theta energy: -49.850 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -540.133573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.133573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.628524 (E_RNA) where: Base-Base interactions energy: -386.213 where: short stacking energy: -149.153 Base-Backbone interact. energy: 0.905 local terms energy: -155.320405 where: bonds (distance) C4'-P energy: -22.339 bonds (distance) P-C4' energy: -27.457 flat angles C4'-P-C4' energy: -31.179 flat angles P-C4'-P energy: -24.579 tors. eta vs tors. theta energy: -49.767 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: 10, replica: 4 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -535.663781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.663781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.040250 (E_RNA) where: Base-Base interactions energy: -396.122 where: short stacking energy: -148.215 Base-Backbone interact. energy: -0.003 local terms energy: -139.915555 where: bonds (distance) C4'-P energy: -23.793 bonds (distance) P-C4' energy: -20.889 flat angles C4'-P-C4' energy: -27.688 flat angles P-C4'-P energy: -18.524 tors. eta vs tors. theta energy: -49.021 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: 1, replica: 2 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -598.120871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.120871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.605647 (E_RNA) where: Base-Base interactions energy: -430.880 where: short stacking energy: -164.907 Base-Backbone interact. energy: -0.004 local terms energy: -168.118544 where: bonds (distance) C4'-P energy: -25.880 bonds (distance) P-C4' energy: -27.375 flat angles C4'-P-C4' energy: -36.012 flat angles P-C4'-P energy: -26.885 tors. eta vs tors. theta energy: -51.966 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.397 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -589.453671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.453671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.509456 (E_RNA) where: Base-Base interactions energy: -428.205 where: short stacking energy: -166.098 Base-Backbone interact. energy: -0.001 local terms energy: -161.302818 where: bonds (distance) C4'-P energy: -22.871 bonds (distance) P-C4' energy: -28.033 flat angles C4'-P-C4' energy: -34.868 flat angles P-C4'-P energy: -25.129 tors. eta vs tors. theta energy: -50.402 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: 10 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -565.222973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.222973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.299247 (E_RNA) where: Base-Base interactions energy: -425.226 where: short stacking energy: -155.650 Base-Backbone interact. energy: -0.027 local terms energy: -140.046622 where: bonds (distance) C4'-P energy: -22.571 bonds (distance) P-C4' energy: -16.815 flat angles C4'-P-C4' energy: -28.329 flat angles P-C4'-P energy: -23.819 tors. eta vs tors. theta energy: -48.512 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: 6 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -568.145648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.145648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.356747 (E_RNA) where: Base-Base interactions energy: -411.558 where: short stacking energy: -152.820 Base-Backbone interact. energy: -0.001 local terms energy: -156.797186 where: bonds (distance) C4'-P energy: -28.488 bonds (distance) P-C4' energy: -25.788 flat angles C4'-P-C4' energy: -28.083 flat angles P-C4'-P energy: -23.335 tors. eta vs tors. theta energy: -51.103 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: 8 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -571.254631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.254631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.717766 (E_RNA) where: Base-Base interactions energy: -418.448 where: short stacking energy: -160.074 Base-Backbone interact. energy: -0.001 local terms energy: -153.269358 where: bonds (distance) C4'-P energy: -28.173 bonds (distance) P-C4' energy: -25.192 flat angles C4'-P-C4' energy: -30.984 flat angles P-C4'-P energy: -21.059 tors. eta vs tors. theta energy: -47.862 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: 6, replica: 9 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -556.256369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.256369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.876946 (E_RNA) where: Base-Base interactions energy: -399.543 where: short stacking energy: -155.508 Base-Backbone interact. energy: -0.001 local terms energy: -157.333000 where: bonds (distance) C4'-P energy: -24.520 bonds (distance) P-C4' energy: -30.178 flat angles C4'-P-C4' energy: -28.800 flat angles P-C4'-P energy: -24.532 tors. eta vs tors. theta energy: -49.303 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -548.726202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.726202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.654887 (E_RNA) where: Base-Base interactions energy: -403.160 where: short stacking energy: -155.811 Base-Backbone interact. energy: -0.002 local terms energy: -146.491894 where: bonds (distance) C4'-P energy: -21.917 bonds (distance) P-C4' energy: -21.488 flat angles C4'-P-C4' energy: -30.640 flat angles P-C4'-P energy: -22.852 tors. eta vs tors. theta energy: -49.595 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -545.655438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.655438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.234287 (E_RNA) where: Base-Base interactions energy: -410.269 where: short stacking energy: -153.921 Base-Backbone interact. energy: -0.001 local terms energy: -135.963931 where: bonds (distance) C4'-P energy: -14.495 bonds (distance) P-C4' energy: -22.126 flat angles C4'-P-C4' energy: -28.262 flat angles P-C4'-P energy: -20.045 tors. eta vs tors. theta energy: -51.035 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: 9, replica: 4 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -536.965322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.965322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.582965 (E_RNA) where: Base-Base interactions energy: -398.860 where: short stacking energy: -157.167 Base-Backbone interact. energy: -0.003 local terms energy: -138.720008 where: bonds (distance) C4'-P energy: -23.818 bonds (distance) P-C4' energy: -23.250 flat angles C4'-P-C4' energy: -26.744 flat angles P-C4'-P energy: -20.758 tors. eta vs tors. theta energy: -44.150 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -537.790576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.790576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.268561 (E_RNA) where: Base-Base interactions energy: -399.338 where: short stacking energy: -147.663 Base-Backbone interact. energy: -0.027 local terms energy: -138.903088 where: bonds (distance) C4'-P energy: -24.031 bonds (distance) P-C4' energy: -18.948 flat angles C4'-P-C4' energy: -29.355 flat angles P-C4'-P energy: -20.046 tors. eta vs tors. theta energy: -46.524 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -603.179657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.179657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.392386 (E_RNA) where: Base-Base interactions energy: -431.577 where: short stacking energy: -164.834 Base-Backbone interact. energy: -0.006 local terms energy: -171.809570 where: bonds (distance) C4'-P energy: -29.348 bonds (distance) P-C4' energy: -32.595 flat angles C4'-P-C4' energy: -33.121 flat angles P-C4'-P energy: -23.473 tors. eta vs tors. theta energy: -53.272 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: 10 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -578.406434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.406434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.664582 (E_RNA) where: Base-Base interactions energy: -418.142 where: short stacking energy: -162.462 Base-Backbone interact. energy: -0.001 local terms energy: -160.522258 where: bonds (distance) C4'-P energy: -23.958 bonds (distance) P-C4' energy: -28.922 flat angles C4'-P-C4' energy: -34.064 flat angles P-C4'-P energy: -23.523 tors. eta vs tors. theta energy: -50.054 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: 3 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -586.534472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.534472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.659907 (E_RNA) where: Base-Base interactions energy: -420.292 where: short stacking energy: -157.643 Base-Backbone interact. energy: -0.000 local terms energy: -166.367189 where: bonds (distance) C4'-P energy: -26.416 bonds (distance) P-C4' energy: -29.541 flat angles C4'-P-C4' energy: -33.698 flat angles P-C4'-P energy: -26.206 tors. eta vs tors. theta energy: -50.506 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -571.753827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.753827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.960900 (E_RNA) where: Base-Base interactions energy: -417.650 where: short stacking energy: -163.697 Base-Backbone interact. energy: -0.000 local terms energy: -154.310737 where: bonds (distance) C4'-P energy: -23.504 bonds (distance) P-C4' energy: -28.529 flat angles C4'-P-C4' energy: -31.429 flat angles P-C4'-P energy: -20.890 tors. eta vs tors. theta energy: -49.958 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: 6 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -566.478210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.478210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.634249 (E_RNA) where: Base-Base interactions energy: -405.113 where: short stacking energy: -152.540 Base-Backbone interact. energy: -0.001 local terms energy: -161.520532 where: bonds (distance) C4'-P energy: -27.850 bonds (distance) P-C4' energy: -26.475 flat angles C4'-P-C4' energy: -30.368 flat angles P-C4'-P energy: -25.597 tors. eta vs tors. theta energy: -51.231 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: 1 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -567.888230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.888230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.129885 (E_RNA) where: Base-Base interactions energy: -412.638 where: short stacking energy: -162.899 Base-Backbone interact. energy: -0.003 local terms energy: -155.489641 where: bonds (distance) C4'-P energy: -22.247 bonds (distance) P-C4' energy: -28.916 flat angles C4'-P-C4' energy: -30.570 flat angles P-C4'-P energy: -22.514 tors. eta vs tors. theta energy: -51.243 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: 9 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -548.842769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.842769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.335540 (E_RNA) where: Base-Base interactions energy: -405.059 where: short stacking energy: -160.127 Base-Backbone interact. energy: -0.012 local terms energy: -144.264856 where: bonds (distance) C4'-P energy: -25.129 bonds (distance) P-C4' energy: -18.525 flat angles C4'-P-C4' energy: -30.829 flat angles P-C4'-P energy: -23.426 tors. eta vs tors. theta energy: -46.355 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -534.816532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.816532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.942119 (E_RNA) where: Base-Base interactions energy: -404.426 where: short stacking energy: -151.218 Base-Backbone interact. energy: -0.004 local terms energy: -130.511857 where: bonds (distance) C4'-P energy: -15.103 bonds (distance) P-C4' energy: -18.221 flat angles C4'-P-C4' energy: -31.307 flat angles P-C4'-P energy: -17.369 tors. eta vs tors. theta energy: -48.512 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: 209 Temperature: 1.300000 Total energy: -529.798064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.798064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.023413 (E_RNA) where: Base-Base interactions energy: -390.508 where: short stacking energy: -148.225 Base-Backbone interact. energy: -0.004 local terms energy: -139.511484 where: bonds (distance) C4'-P energy: -25.186 bonds (distance) P-C4' energy: -19.631 flat angles C4'-P-C4' energy: -28.502 flat angles P-C4'-P energy: -19.783 tors. eta vs tors. theta energy: -46.409 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -528.958517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.958517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.237753 (E_RNA) where: Base-Base interactions energy: -387.456 where: short stacking energy: -145.642 Base-Backbone interact. energy: -0.052 local terms energy: -141.729684 where: bonds (distance) C4'-P energy: -18.265 bonds (distance) P-C4' energy: -24.711 flat angles C4'-P-C4' energy: -30.418 flat angles P-C4'-P energy: -19.788 tors. eta vs tors. theta energy: -48.548 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: 2 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -593.432304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.432304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.877448 (E_RNA) where: Base-Base interactions energy: -423.871 where: short stacking energy: -161.123 Base-Backbone interact. energy: -0.001 local terms energy: -170.005356 where: bonds (distance) C4'-P energy: -24.419 bonds (distance) P-C4' energy: -35.541 flat angles C4'-P-C4' energy: -35.385 flat angles P-C4'-P energy: -24.496 tors. eta vs tors. theta energy: -50.164 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: 2, replica: 10 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -576.478822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.478822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.791933 (E_RNA) where: Base-Base interactions energy: -425.780 where: short stacking energy: -162.966 Base-Backbone interact. energy: -0.231 local terms energy: -150.780762 where: bonds (distance) C4'-P energy: -20.672 bonds (distance) P-C4' energy: -23.012 flat angles C4'-P-C4' energy: -33.782 flat angles P-C4'-P energy: -24.884 tors. eta vs tors. theta energy: -48.431 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -575.968953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.968953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.434898 (E_RNA) where: Base-Base interactions energy: -416.398 where: short stacking energy: -155.651 Base-Backbone interact. energy: -0.003 local terms energy: -160.033024 where: bonds (distance) C4'-P energy: -25.519 bonds (distance) P-C4' energy: -31.721 flat angles C4'-P-C4' energy: -26.144 flat angles P-C4'-P energy: -27.241 tors. eta vs tors. theta energy: -49.407 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: 4, replica: 8 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -573.413675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.413675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.852566 (E_RNA) where: Base-Base interactions energy: -423.850 where: short stacking energy: -163.293 Base-Backbone interact. energy: -0.001 local terms energy: -151.692289 where: bonds (distance) C4'-P energy: -27.098 bonds (distance) P-C4' energy: -24.130 flat angles C4'-P-C4' energy: -29.362 flat angles P-C4'-P energy: -23.660 tors. eta vs tors. theta energy: -47.442 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.690 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -561.903565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.903565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.483622 (E_RNA) where: Base-Base interactions energy: -415.118 where: short stacking energy: -156.929 Base-Backbone interact. energy: -0.000 local terms energy: -147.365771 where: bonds (distance) C4'-P energy: -28.487 bonds (distance) P-C4' energy: -19.087 flat angles C4'-P-C4' energy: -26.098 flat angles P-C4'-P energy: -24.182 tors. eta vs tors. theta energy: -49.512 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: 6, replica: 6 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -555.309011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.309011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.960415 (E_RNA) where: Base-Base interactions energy: -408.466 where: short stacking energy: -156.854 Base-Backbone interact. energy: -0.002 local terms energy: -147.491881 where: bonds (distance) C4'-P energy: -28.057 bonds (distance) P-C4' energy: -20.510 flat angles C4'-P-C4' energy: -28.068 flat angles P-C4'-P energy: -23.191 tors. eta vs tors. theta energy: -47.666 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: 7, replica: 9 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -548.023163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.023163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.271860 (E_RNA) where: Base-Base interactions energy: -404.321 where: short stacking energy: -152.882 Base-Backbone interact. energy: -0.012 local terms energy: -143.938702 where: bonds (distance) C4'-P energy: -25.170 bonds (distance) P-C4' energy: -23.984 flat angles C4'-P-C4' energy: -28.626 flat angles P-C4'-P energy: -18.393 tors. eta vs tors. theta energy: -47.766 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: 8, replica: 4 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -527.931925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.931925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.503983 (E_RNA) where: Base-Base interactions energy: -391.010 where: short stacking energy: -149.048 Base-Backbone interact. energy: -0.001 local terms energy: -137.492506 where: bonds (distance) C4'-P energy: -20.590 bonds (distance) P-C4' energy: -23.719 flat angles C4'-P-C4' energy: -28.644 flat angles P-C4'-P energy: -19.289 tors. eta vs tors. theta energy: -45.250 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: 7 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -532.712563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.712563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.792510 (E_RNA) where: Base-Base interactions energy: -383.664 where: short stacking energy: -147.849 Base-Backbone interact. energy: -0.001 local terms energy: -150.126951 where: bonds (distance) C4'-P energy: -27.551 bonds (distance) P-C4' energy: -21.706 flat angles C4'-P-C4' energy: -32.513 flat angles P-C4'-P energy: -19.792 tors. eta vs tors. theta energy: -48.565 Dist. restrs. and SS energy: 1.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -532.317110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.317110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.777842 (E_RNA) where: Base-Base interactions energy: -392.885 where: short stacking energy: -151.169 Base-Backbone interact. energy: -0.256 local terms energy: -139.636703 where: bonds (distance) C4'-P energy: -20.106 bonds (distance) P-C4' energy: -23.100 flat angles C4'-P-C4' energy: -28.004 flat angles P-C4'-P energy: -23.890 tors. eta vs tors. theta energy: -44.536 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -592.460189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.460189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.508996 (E_RNA) where: Base-Base interactions energy: -434.022 where: short stacking energy: -163.886 Base-Backbone interact. energy: -0.123 local terms energy: -158.363998 where: bonds (distance) C4'-P energy: -26.397 bonds (distance) P-C4' energy: -22.185 flat angles C4'-P-C4' energy: -32.304 flat angles P-C4'-P energy: -26.521 tors. eta vs tors. theta energy: -50.956 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: 3 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -576.056947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.056947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.489640 (E_RNA) where: Base-Base interactions energy: -423.346 where: short stacking energy: -160.800 Base-Backbone interact. energy: -0.001 local terms energy: -153.142910 where: bonds (distance) C4'-P energy: -25.326 bonds (distance) P-C4' energy: -21.723 flat angles C4'-P-C4' energy: -31.732 flat angles P-C4'-P energy: -23.920 tors. eta vs tors. theta energy: -50.441 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -581.553475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.553475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.742129 (E_RNA) where: Base-Base interactions energy: -421.177 where: short stacking energy: -161.137 Base-Backbone interact. energy: -0.022 local terms energy: -160.543174 where: bonds (distance) C4'-P energy: -26.226 bonds (distance) P-C4' energy: -26.498 flat angles C4'-P-C4' energy: -34.486 flat angles P-C4'-P energy: -23.890 tors. eta vs tors. theta energy: -49.444 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: 8 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -568.398588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.398588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.849721 (E_RNA) where: Base-Base interactions energy: -412.239 where: short stacking energy: -155.832 Base-Backbone interact. energy: -0.251 local terms energy: -156.759827 where: bonds (distance) C4'-P energy: -29.668 bonds (distance) P-C4' energy: -28.974 flat angles C4'-P-C4' energy: -28.146 flat angles P-C4'-P energy: -20.130 tors. eta vs tors. theta energy: -49.842 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.400 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -564.139541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.139541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.711704 (E_RNA) where: Base-Base interactions energy: -412.721 where: short stacking energy: -154.004 Base-Backbone interact. energy: -0.002 local terms energy: -151.989113 where: bonds (distance) C4'-P energy: -19.724 bonds (distance) P-C4' energy: -30.689 flat angles C4'-P-C4' energy: -31.028 flat angles P-C4'-P energy: -21.794 tors. eta vs tors. theta energy: -48.754 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: 6, replica: 6 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -561.854713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.854713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.061640 (E_RNA) where: Base-Base interactions energy: -404.689 where: short stacking energy: -152.205 Base-Backbone interact. energy: -0.002 local terms energy: -157.371145 where: bonds (distance) C4'-P energy: -28.565 bonds (distance) P-C4' energy: -26.933 flat angles C4'-P-C4' energy: -32.394 flat angles P-C4'-P energy: -19.500 tors. eta vs tors. theta energy: -49.980 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -538.557203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.557203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.124869 (E_RNA) where: Base-Base interactions energy: -396.528 where: short stacking energy: -151.449 Base-Backbone interact. energy: -0.000 local terms energy: -142.596264 where: bonds (distance) C4'-P energy: -22.466 bonds (distance) P-C4' energy: -24.060 flat angles C4'-P-C4' energy: -29.278 flat angles P-C4'-P energy: -22.675 tors. eta vs tors. theta energy: -44.118 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -535.222275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.222275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.489041 (E_RNA) where: Base-Base interactions energy: -402.413 where: short stacking energy: -151.043 Base-Backbone interact. energy: -0.002 local terms energy: -133.073508 where: bonds (distance) C4'-P energy: -19.129 bonds (distance) P-C4' energy: -24.044 flat angles C4'-P-C4' energy: -29.251 flat angles P-C4'-P energy: -16.041 tors. eta vs tors. theta energy: -44.609 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -534.617231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.617231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.305545 (E_RNA) where: Base-Base interactions energy: -394.833 where: short stacking energy: -156.638 Base-Backbone interact. energy: -0.000 local terms energy: -140.472290 where: bonds (distance) C4'-P energy: -14.826 bonds (distance) P-C4' energy: -28.811 flat angles C4'-P-C4' energy: -29.085 flat angles P-C4'-P energy: -20.542 tors. eta vs tors. theta energy: -47.209 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: 5 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -524.808427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.808427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.080069 (E_RNA) where: Base-Base interactions energy: -378.379 where: short stacking energy: -150.567 Base-Backbone interact. energy: -0.032 local terms energy: -147.669328 where: bonds (distance) C4'-P energy: -23.063 bonds (distance) P-C4' energy: -24.992 flat angles C4'-P-C4' energy: -28.713 flat angles P-C4'-P energy: -20.631 tors. eta vs tors. theta energy: -50.269 Dist. restrs. and SS energy: 1.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -597.814710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.814710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.159404 (E_RNA) where: Base-Base interactions energy: -431.427 where: short stacking energy: -165.731 Base-Backbone interact. energy: -0.001 local terms energy: -166.731362 where: bonds (distance) C4'-P energy: -27.325 bonds (distance) P-C4' energy: -27.899 flat angles C4'-P-C4' energy: -33.070 flat angles P-C4'-P energy: -26.831 tors. eta vs tors. theta energy: -51.606 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: 3 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -576.663234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.663234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.087696 (E_RNA) where: Base-Base interactions energy: -417.639 where: short stacking energy: -157.964 Base-Backbone interact. energy: -0.004 local terms energy: -159.444738 where: bonds (distance) C4'-P energy: -24.642 bonds (distance) P-C4' energy: -30.735 flat angles C4'-P-C4' energy: -31.084 flat angles P-C4'-P energy: -23.336 tors. eta vs tors. theta energy: -49.648 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: 3, replica: 8 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -563.216153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.216153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.535523 (E_RNA) where: Base-Base interactions energy: -413.320 where: short stacking energy: -156.390 Base-Backbone interact. energy: -0.003 local terms energy: -150.371851 where: bonds (distance) C4'-P energy: -23.920 bonds (distance) P-C4' energy: -29.609 flat angles C4'-P-C4' energy: -26.722 flat angles P-C4'-P energy: -21.322 tors. eta vs tors. theta energy: -48.798 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.160 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -577.375916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.375916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.414105 (E_RNA) where: Base-Base interactions energy: -431.034 where: short stacking energy: -165.720 Base-Backbone interact. energy: -0.003 local terms energy: -146.377016 where: bonds (distance) C4'-P energy: -17.910 bonds (distance) P-C4' energy: -26.538 flat angles C4'-P-C4' energy: -28.314 flat angles P-C4'-P energy: -21.649 tors. eta vs tors. theta energy: -51.966 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: 5, replica: 1 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -551.759453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.759453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.625850 (E_RNA) where: Base-Base interactions energy: -407.251 where: short stacking energy: -151.007 Base-Backbone interact. energy: -0.004 local terms energy: -145.370189 where: bonds (distance) C4'-P energy: -30.922 bonds (distance) P-C4' energy: -20.511 flat angles C4'-P-C4' energy: -24.341 flat angles P-C4'-P energy: -23.050 tors. eta vs tors. theta energy: -46.545 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: 6, replica: 6 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -546.461314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.461314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.189137 (E_RNA) where: Base-Base interactions energy: -394.251 where: short stacking energy: -152.278 Base-Backbone interact. energy: -0.002 local terms energy: -152.935931 where: bonds (distance) C4'-P energy: -22.452 bonds (distance) P-C4' energy: -31.482 flat angles C4'-P-C4' energy: -27.658 flat angles P-C4'-P energy: -22.305 tors. eta vs tors. theta energy: -49.040 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -546.409572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.409572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.180024 (E_RNA) where: Base-Base interactions energy: -406.841 where: short stacking energy: -154.080 Base-Backbone interact. energy: -0.009 local terms energy: -140.329948 where: bonds (distance) C4'-P energy: -23.491 bonds (distance) P-C4' energy: -23.538 flat angles C4'-P-C4' energy: -26.423 flat angles P-C4'-P energy: -19.583 tors. eta vs tors. theta energy: -47.294 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: 8, replica: 7 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -529.984754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.984754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.007773 (E_RNA) where: Base-Base interactions energy: -393.084 where: short stacking energy: -153.333 Base-Backbone interact. energy: -0.007 local terms energy: -137.916384 where: bonds (distance) C4'-P energy: -26.500 bonds (distance) P-C4' energy: -21.203 flat angles C4'-P-C4' energy: -26.866 flat angles P-C4'-P energy: -18.636 tors. eta vs tors. theta energy: -44.712 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: 9, replica: 5 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -524.893877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.893877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.492102 (E_RNA) where: Base-Base interactions energy: -384.247 where: short stacking energy: -146.617 Base-Backbone interact. energy: -0.047 local terms energy: -141.198643 where: bonds (distance) C4'-P energy: -26.651 bonds (distance) P-C4' energy: -24.654 flat angles C4'-P-C4' energy: -25.832 flat angles P-C4'-P energy: -15.329 tors. eta vs tors. theta energy: -48.733 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: 10, replica: 4 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -514.533209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.533209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.191042 (E_RNA) where: Base-Base interactions energy: -392.606 where: short stacking energy: -147.219 Base-Backbone interact. energy: -0.041 local terms energy: -122.543575 where: bonds (distance) C4'-P energy: -5.071 bonds (distance) P-C4' energy: -27.981 flat angles C4'-P-C4' energy: -27.557 flat angles P-C4'-P energy: -15.064 tors. eta vs tors. theta energy: -46.871 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: 1, replica: 2 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -604.685018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.685018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.737700 (E_RNA) where: Base-Base interactions energy: -436.732 where: short stacking energy: -168.641 Base-Backbone interact. energy: -0.000 local terms energy: -168.005782 where: bonds (distance) C4'-P energy: -28.735 bonds (distance) P-C4' energy: -27.809 flat angles C4'-P-C4' energy: -33.432 flat angles P-C4'-P energy: -27.478 tors. eta vs tors. theta energy: -50.552 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: 2, replica: 3 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -581.426478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.426478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.482528 (E_RNA) where: Base-Base interactions energy: -418.667 where: short stacking energy: -157.486 Base-Backbone interact. energy: -0.000 local terms energy: -162.814987 where: bonds (distance) C4'-P energy: -27.347 bonds (distance) P-C4' energy: -26.409 flat angles C4'-P-C4' energy: -30.952 flat angles P-C4'-P energy: -28.937 tors. eta vs tors. theta energy: -49.170 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: 8 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -567.562400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.562400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.027978 (E_RNA) where: Base-Base interactions energy: -419.332 where: short stacking energy: -157.799 Base-Backbone interact. energy: -0.029 local terms energy: -149.111157 where: bonds (distance) C4'-P energy: -22.738 bonds (distance) P-C4' energy: -27.327 flat angles C4'-P-C4' energy: -30.637 flat angles P-C4'-P energy: -17.793 tors. eta vs tors. theta energy: -50.616 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.445 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -571.923479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.923479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.142887 (E_RNA) where: Base-Base interactions energy: -421.461 where: short stacking energy: -158.983 Base-Backbone interact. energy: -0.001 local terms energy: -150.680294 where: bonds (distance) C4'-P energy: -22.487 bonds (distance) P-C4' energy: -21.012 flat angles C4'-P-C4' energy: -31.862 flat angles P-C4'-P energy: -24.966 tors. eta vs tors. theta energy: -50.353 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: 10 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -557.787646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.787646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.384198 (E_RNA) where: Base-Base interactions energy: -402.299 where: short stacking energy: -153.548 Base-Backbone interact. energy: -0.013 local terms energy: -156.072901 where: bonds (distance) C4'-P energy: -27.781 bonds (distance) P-C4' energy: -28.575 flat angles C4'-P-C4' energy: -27.817 flat angles P-C4'-P energy: -21.686 tors. eta vs tors. theta energy: -50.215 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: 6, replica: 9 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -557.641561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.641561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.298588 (E_RNA) where: Base-Base interactions energy: -412.591 where: short stacking energy: -156.408 Base-Backbone interact. energy: -0.012 local terms energy: -145.695950 where: bonds (distance) C4'-P energy: -22.833 bonds (distance) P-C4' energy: -25.181 flat angles C4'-P-C4' energy: -24.761 flat angles P-C4'-P energy: -24.503 tors. eta vs tors. theta energy: -48.418 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: 7, replica: 6 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -545.976235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.976235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.107675 (E_RNA) where: Base-Base interactions energy: -403.290 where: short stacking energy: -158.010 Base-Backbone interact. energy: -0.065 local terms energy: -142.752480 where: bonds (distance) C4'-P energy: -23.258 bonds (distance) P-C4' energy: -20.630 flat angles C4'-P-C4' energy: -25.110 flat angles P-C4'-P energy: -25.170 tors. eta vs tors. theta energy: -48.585 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: 5 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -533.080104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.080104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.233998 (E_RNA) where: Base-Base interactions energy: -393.724 where: short stacking energy: -145.994 Base-Backbone interact. energy: -0.291 local terms energy: -139.218796 where: bonds (distance) C4'-P energy: -11.993 bonds (distance) P-C4' energy: -24.630 flat angles C4'-P-C4' energy: -31.781 flat angles P-C4'-P energy: -22.808 tors. eta vs tors. theta energy: -48.007 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -534.253376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.253376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.101702 (E_RNA) where: Base-Base interactions energy: -393.324 where: short stacking energy: -149.304 Base-Backbone interact. energy: -0.029 local terms energy: -141.748915 where: bonds (distance) C4'-P energy: -24.090 bonds (distance) P-C4' energy: -19.363 flat angles C4'-P-C4' energy: -30.592 flat angles P-C4'-P energy: -16.561 tors. eta vs tors. theta energy: -51.143 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -522.037602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.037602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.898280 (E_RNA) where: Base-Base interactions energy: -389.520 where: short stacking energy: -149.815 Base-Backbone interact. energy: -0.281 local terms energy: -134.413583 where: bonds (distance) C4'-P energy: -15.213 bonds (distance) P-C4' energy: -23.799 flat angles C4'-P-C4' energy: -26.531 flat angles P-C4'-P energy: -20.278 tors. eta vs tors. theta energy: -48.593 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.316 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -599.720440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.720440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.003119 (E_RNA) where: Base-Base interactions energy: -428.028 where: short stacking energy: -167.193 Base-Backbone interact. energy: -0.006 local terms energy: -171.968823 where: bonds (distance) C4'-P energy: -30.143 bonds (distance) P-C4' energy: -31.429 flat angles C4'-P-C4' energy: -33.006 flat angles P-C4'-P energy: -27.011 tors. eta vs tors. theta energy: -50.380 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: 2, replica: 3 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -580.780158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.780158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.934097 (E_RNA) where: Base-Base interactions energy: -419.820 where: short stacking energy: -161.256 Base-Backbone interact. energy: -0.001 local terms energy: -161.112933 where: bonds (distance) C4'-P energy: -25.874 bonds (distance) P-C4' energy: -29.756 flat angles C4'-P-C4' energy: -33.827 flat angles P-C4'-P energy: -23.686 tors. eta vs tors. theta energy: -47.970 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: 1 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -572.870070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.870070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.968373 (E_RNA) where: Base-Base interactions energy: -409.786 where: short stacking energy: -160.109 Base-Backbone interact. energy: -0.000 local terms energy: -164.182238 where: bonds (distance) C4'-P energy: -26.180 bonds (distance) P-C4' energy: -26.335 flat angles C4'-P-C4' energy: -34.798 flat angles P-C4'-P energy: -24.548 tors. eta vs tors. theta energy: -52.321 Dist. restrs. and SS energy: 1.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -566.647242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.647242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.162764 (E_RNA) where: Base-Base interactions energy: -418.929 where: short stacking energy: -156.185 Base-Backbone interact. energy: -0.006 local terms energy: -148.677555 where: bonds (distance) C4'-P energy: -23.601 bonds (distance) P-C4' energy: -26.449 flat angles C4'-P-C4' energy: -29.256 flat angles P-C4'-P energy: -20.477 tors. eta vs tors. theta energy: -48.894 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.450 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -557.915980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.915980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.154333 (E_RNA) where: Base-Base interactions energy: -411.029 where: short stacking energy: -160.500 Base-Backbone interact. energy: -0.001 local terms energy: -147.124343 where: bonds (distance) C4'-P energy: -24.665 bonds (distance) P-C4' energy: -25.802 flat angles C4'-P-C4' energy: -30.549 flat angles P-C4'-P energy: -20.964 tors. eta vs tors. theta energy: -45.144 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: 6, replica: 9 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -554.378618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.378618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.706242 (E_RNA) where: Base-Base interactions energy: -400.504 where: short stacking energy: -151.359 Base-Backbone interact. energy: -0.005 local terms energy: -154.197603 where: bonds (distance) C4'-P energy: -30.147 bonds (distance) P-C4' energy: -22.607 flat angles C4'-P-C4' energy: -33.905 flat angles P-C4'-P energy: -18.156 tors. eta vs tors. theta energy: -49.383 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: 5 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -551.251720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.251720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.209333 (E_RNA) where: Base-Base interactions energy: -408.205 where: short stacking energy: -159.772 Base-Backbone interact. energy: -0.007 local terms energy: -143.997885 where: bonds (distance) C4'-P energy: -19.934 bonds (distance) P-C4' energy: -28.269 flat angles C4'-P-C4' energy: -30.176 flat angles P-C4'-P energy: -16.061 tors. eta vs tors. theta energy: -49.559 Dist. restrs. and SS energy: 0.958 (S_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: 214 Temperature: 1.250000 Total energy: -537.137889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.137889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.723541 (E_RNA) where: Base-Base interactions energy: -388.111 where: short stacking energy: -141.889 Base-Backbone interact. energy: -0.004 local terms energy: -149.608065 where: bonds (distance) C4'-P energy: -25.859 bonds (distance) P-C4' energy: -28.260 flat angles C4'-P-C4' energy: -29.882 flat angles P-C4'-P energy: -20.878 tors. eta vs tors. theta energy: -44.729 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: 9, replica: 7 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -544.474943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.474943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.319459 (E_RNA) where: Base-Base interactions energy: -387.518 where: short stacking energy: -150.479 Base-Backbone interact. energy: -0.001 local terms energy: -158.477589 where: bonds (distance) C4'-P energy: -27.854 bonds (distance) P-C4' energy: -29.736 flat angles C4'-P-C4' energy: -31.803 flat angles P-C4'-P energy: -21.745 tors. eta vs tors. theta energy: -47.340 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.678 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -530.603616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.603616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.140873 (E_RNA) where: Base-Base interactions energy: -384.454 where: short stacking energy: -151.421 Base-Backbone interact. energy: -0.002 local terms energy: -148.870928 where: bonds (distance) C4'-P energy: -19.312 bonds (distance) P-C4' energy: -24.256 flat angles C4'-P-C4' energy: -31.935 flat angles P-C4'-P energy: -23.092 tors. eta vs tors. theta energy: -50.276 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.186 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -596.493571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.493571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.706793 (E_RNA) where: Base-Base interactions energy: -428.675 where: short stacking energy: -165.903 Base-Backbone interact. energy: -0.042 local terms energy: -167.989690 where: bonds (distance) C4'-P energy: -26.286 bonds (distance) P-C4' energy: -31.090 flat angles C4'-P-C4' energy: -32.663 flat angles P-C4'-P energy: -25.936 tors. eta vs tors. theta energy: -52.015 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: 1 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -587.033935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.033935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.136518 (E_RNA) where: Base-Base interactions energy: -422.740 where: short stacking energy: -160.065 Base-Backbone interact. energy: -0.001 local terms energy: -164.395852 where: bonds (distance) C4'-P energy: -24.193 bonds (distance) P-C4' energy: -28.130 flat angles C4'-P-C4' energy: -33.959 flat angles P-C4'-P energy: -26.814 tors. eta vs tors. theta energy: -51.300 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: 3 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -581.565854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.565854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.758204 (E_RNA) where: Base-Base interactions energy: -417.459 where: short stacking energy: -158.955 Base-Backbone interact. energy: -0.292 local terms energy: -164.007768 where: bonds (distance) C4'-P energy: -29.375 bonds (distance) P-C4' energy: -30.578 flat angles C4'-P-C4' energy: -29.263 flat angles P-C4'-P energy: -25.696 tors. eta vs tors. theta energy: -49.096 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -571.756812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.756812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.027407 (E_RNA) where: Base-Base interactions energy: -411.349 where: short stacking energy: -152.805 Base-Backbone interact. energy: -0.009 local terms energy: -160.670204 where: bonds (distance) C4'-P energy: -28.784 bonds (distance) P-C4' energy: -29.662 flat angles C4'-P-C4' energy: -28.141 flat angles P-C4'-P energy: -25.064 tors. eta vs tors. theta energy: -49.018 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -549.761552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.761552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.493858 (E_RNA) where: Base-Base interactions energy: -401.588 where: short stacking energy: -148.775 Base-Backbone interact. energy: -0.008 local terms energy: -148.897465 where: bonds (distance) C4'-P energy: -25.254 bonds (distance) P-C4' energy: -25.911 flat angles C4'-P-C4' energy: -27.264 flat angles P-C4'-P energy: -23.198 tors. eta vs tors. theta energy: -47.271 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: 6, replica: 5 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -564.268687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.268687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.521636 (E_RNA) where: Base-Base interactions energy: -421.953 where: short stacking energy: -159.867 Base-Backbone interact. energy: -0.001 local terms energy: -142.567279 where: bonds (distance) C4'-P energy: -23.360 bonds (distance) P-C4' energy: -24.059 flat angles C4'-P-C4' energy: -29.090 flat angles P-C4'-P energy: -19.019 tors. eta vs tors. theta energy: -47.040 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: 215 Temperature: 1.200000 Total energy: -558.483718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.483718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.210905 (E_RNA) where: Base-Base interactions energy: -396.661 where: short stacking energy: -159.470 Base-Backbone interact. energy: -0.002 local terms energy: -162.547780 where: bonds (distance) C4'-P energy: -28.751 bonds (distance) P-C4' energy: -24.987 flat angles C4'-P-C4' energy: -34.203 flat angles P-C4'-P energy: -24.583 tors. eta vs tors. theta energy: -50.023 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -555.648558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.648558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.235437 (E_RNA) where: Base-Base interactions energy: -412.727 where: short stacking energy: -155.826 Base-Backbone interact. energy: -0.002 local terms energy: -143.796987 where: bonds (distance) C4'-P energy: -20.816 bonds (distance) P-C4' energy: -18.329 flat angles C4'-P-C4' energy: -31.412 flat angles P-C4'-P energy: -23.376 tors. eta vs tors. theta energy: -49.863 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.290 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -519.233813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.233813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.502014 (E_RNA) where: Base-Base interactions energy: -387.043 where: short stacking energy: -148.781 Base-Backbone interact. energy: -0.045 local terms energy: -132.414680 where: bonds (distance) C4'-P energy: -22.653 bonds (distance) P-C4' energy: -16.700 flat angles C4'-P-C4' energy: -27.852 flat angles P-C4'-P energy: -20.689 tors. eta vs tors. theta energy: -44.521 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: 4 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -535.578592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.578592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.841635 (E_RNA) where: Base-Base interactions energy: -400.142 where: short stacking energy: -151.334 Base-Backbone interact. energy: -0.028 local terms energy: -135.879453 where: bonds (distance) C4'-P energy: -16.862 bonds (distance) P-C4' energy: -19.684 flat angles C4'-P-C4' energy: -28.566 flat angles P-C4'-P energy: -21.785 tors. eta vs tors. theta energy: -48.984 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -590.872210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.872210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.146991 (E_RNA) where: Base-Base interactions energy: -428.343 where: short stacking energy: -163.164 Base-Backbone interact. energy: -0.000 local terms energy: -162.804000 where: bonds (distance) C4'-P energy: -25.903 bonds (distance) P-C4' energy: -29.072 flat angles C4'-P-C4' energy: -32.509 flat angles P-C4'-P energy: -27.390 tors. eta vs tors. theta energy: -47.929 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: 2 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -587.746005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.746005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.932085 (E_RNA) where: Base-Base interactions energy: -422.493 where: short stacking energy: -160.503 Base-Backbone interact. energy: -0.001 local terms energy: -165.438266 where: bonds (distance) C4'-P energy: -28.631 bonds (distance) P-C4' energy: -29.941 flat angles C4'-P-C4' energy: -30.718 flat angles P-C4'-P energy: -26.310 tors. eta vs tors. theta energy: -49.837 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: 3 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -573.818769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.818769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.156933 (E_RNA) where: Base-Base interactions energy: -418.711 where: short stacking energy: -158.272 Base-Backbone interact. energy: -0.001 local terms energy: -155.445069 where: bonds (distance) C4'-P energy: -19.756 bonds (distance) P-C4' energy: -33.587 flat angles C4'-P-C4' energy: -28.813 flat angles P-C4'-P energy: -23.142 tors. eta vs tors. theta energy: -50.147 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -562.850024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.850024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.455294 (E_RNA) where: Base-Base interactions energy: -407.351 where: short stacking energy: -158.387 Base-Backbone interact. energy: -0.002 local terms energy: -156.608794 where: bonds (distance) C4'-P energy: -26.158 bonds (distance) P-C4' energy: -27.144 flat angles C4'-P-C4' energy: -30.496 flat angles P-C4'-P energy: -24.437 tors. eta vs tors. theta energy: -48.374 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.507 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -562.910331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.910331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.312574 (E_RNA) where: Base-Base interactions energy: -402.575 where: short stacking energy: -154.521 Base-Backbone interact. energy: -0.576 local terms energy: -160.161995 where: bonds (distance) C4'-P energy: -28.022 bonds (distance) P-C4' energy: -30.799 flat angles C4'-P-C4' energy: -30.366 flat angles P-C4'-P energy: -22.040 tors. eta vs tors. theta energy: -48.935 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: 10 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -565.116901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.116901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.530520 (E_RNA) where: Base-Base interactions energy: -404.668 where: short stacking energy: -153.511 Base-Backbone interact. energy: -0.002 local terms energy: -160.861017 where: bonds (distance) C4'-P energy: -28.044 bonds (distance) P-C4' energy: -24.411 flat angles C4'-P-C4' energy: -34.536 flat angles P-C4'-P energy: -21.573 tors. eta vs tors. theta energy: -52.297 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: 7, replica: 7 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -558.429485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.429485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.825335 (E_RNA) where: Base-Base interactions energy: -409.228 where: short stacking energy: -156.486 Base-Backbone interact. energy: -0.004 local terms energy: -149.593289 where: bonds (distance) C4'-P energy: -23.756 bonds (distance) P-C4' energy: -25.481 flat angles C4'-P-C4' energy: -28.980 flat angles P-C4'-P energy: -20.017 tors. eta vs tors. theta energy: -51.359 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: 8, replica: 9 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -552.924807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.924807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.043812 (E_RNA) where: Base-Base interactions energy: -413.169 where: short stacking energy: -159.235 Base-Backbone interact. energy: 0.365 local terms energy: -140.239318 where: bonds (distance) C4'-P energy: -18.155 bonds (distance) P-C4' energy: -22.926 flat angles C4'-P-C4' energy: -26.745 flat angles P-C4'-P energy: -24.230 tors. eta vs tors. theta energy: -48.183 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: 4 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -538.854591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.854591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.906846 (E_RNA) where: Base-Base interactions energy: -403.076 where: short stacking energy: -152.605 Base-Backbone interact. energy: -0.017 local terms energy: -135.814011 where: bonds (distance) C4'-P energy: -13.146 bonds (distance) P-C4' energy: -24.996 flat angles C4'-P-C4' energy: -32.507 flat angles P-C4'-P energy: -17.969 tors. eta vs tors. theta energy: -47.196 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -513.764148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.764148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.235426 (E_RNA) where: Base-Base interactions energy: -386.312 where: short stacking energy: -149.339 Base-Backbone interact. energy: -0.046 local terms energy: -127.877596 where: bonds (distance) C4'-P energy: -11.348 bonds (distance) P-C4' energy: -28.808 flat angles C4'-P-C4' energy: -18.194 flat angles P-C4'-P energy: -21.278 tors. eta vs tors. theta energy: -48.249 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: 1, replica: 1 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -590.220512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.220512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.478935 (E_RNA) where: Base-Base interactions energy: -422.848 where: short stacking energy: -162.604 Base-Backbone interact. energy: -0.002 local terms energy: -167.628965 where: bonds (distance) C4'-P energy: -25.211 bonds (distance) P-C4' energy: -29.037 flat angles C4'-P-C4' energy: -37.203 flat angles P-C4'-P energy: -24.808 tors. eta vs tors. theta energy: -51.369 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: 3 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -590.593824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.593824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.009180 (E_RNA) where: Base-Base interactions energy: -430.834 where: short stacking energy: -166.385 Base-Backbone interact. energy: -0.002 local terms energy: -160.173369 where: bonds (distance) C4'-P energy: -21.997 bonds (distance) P-C4' energy: -27.291 flat angles C4'-P-C4' energy: -31.908 flat angles P-C4'-P energy: -28.356 tors. eta vs tors. theta energy: -50.622 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: 3, replica: 2 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -588.857738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.857738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.020290 (E_RNA) where: Base-Base interactions energy: -423.890 where: short stacking energy: -163.617 Base-Backbone interact. energy: -0.003 local terms energy: -165.127636 where: bonds (distance) C4'-P energy: -27.774 bonds (distance) P-C4' energy: -28.867 flat angles C4'-P-C4' energy: -32.473 flat angles P-C4'-P energy: -23.143 tors. eta vs tors. theta energy: -52.870 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: 4, replica: 8 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -565.647989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.647989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.837942 (E_RNA) where: Base-Base interactions energy: -403.611 where: short stacking energy: -156.443 Base-Backbone interact. energy: -0.013 local terms energy: -162.213686 where: bonds (distance) C4'-P energy: -23.841 bonds (distance) P-C4' energy: -29.275 flat angles C4'-P-C4' energy: -33.558 flat angles P-C4'-P energy: -25.047 tors. eta vs tors. theta energy: -50.492 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: 5 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -563.258229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.258229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.343536 (E_RNA) where: Base-Base interactions energy: -410.083 where: short stacking energy: -153.938 Base-Backbone interact. energy: -0.002 local terms energy: -153.258044 where: bonds (distance) C4'-P energy: -24.021 bonds (distance) P-C4' energy: -30.378 flat angles C4'-P-C4' energy: -30.130 flat angles P-C4'-P energy: -20.530 tors. eta vs tors. theta energy: -48.199 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: 6, replica: 10 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -549.706712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.706712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.191103 (E_RNA) where: Base-Base interactions energy: -398.100 where: short stacking energy: -154.367 Base-Backbone interact. energy: -0.098 local terms energy: -151.992199 where: bonds (distance) C4'-P energy: -25.801 bonds (distance) P-C4' energy: -31.308 flat angles C4'-P-C4' energy: -26.662 flat angles P-C4'-P energy: -20.668 tors. eta vs tors. theta energy: -47.552 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: 7 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -555.297620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.297620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.924802 (E_RNA) where: Base-Base interactions energy: -391.821 where: short stacking energy: -146.656 Base-Backbone interact. energy: 0.353 local terms energy: -164.457115 where: bonds (distance) C4'-P energy: -29.638 bonds (distance) P-C4' energy: -30.808 flat angles C4'-P-C4' energy: -30.187 flat angles P-C4'-P energy: -25.131 tors. eta vs tors. theta energy: -48.694 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: 8, replica: 9 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -541.002673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.002673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.246047 (E_RNA) where: Base-Base interactions energy: -387.292 where: short stacking energy: -143.760 Base-Backbone interact. energy: -0.000 local terms energy: -153.953284 where: bonds (distance) C4'-P energy: -20.881 bonds (distance) P-C4' energy: -33.268 flat angles C4'-P-C4' energy: -30.579 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -46.549 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: 9, replica: 4 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -541.388092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.388092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.544975 (E_RNA) where: Base-Base interactions energy: -404.247 where: short stacking energy: -153.293 Base-Backbone interact. energy: 0.021 local terms energy: -137.318467 where: bonds (distance) C4'-P energy: -13.860 bonds (distance) P-C4' energy: -20.073 flat angles C4'-P-C4' energy: -28.381 flat angles P-C4'-P energy: -25.735 tors. eta vs tors. theta energy: -49.270 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: 10, replica: 6 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -517.714167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.714167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.918205 (E_RNA) where: Base-Base interactions energy: -386.345 where: short stacking energy: -146.883 Base-Backbone interact. energy: 0.057 local terms energy: -131.629789 where: bonds (distance) C4'-P energy: -18.607 bonds (distance) P-C4' energy: -17.536 flat angles C4'-P-C4' energy: -30.569 flat angles P-C4'-P energy: -18.384 tors. eta vs tors. theta energy: -46.534 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: 1, replica: 3 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -590.448300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.448300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.674624 (E_RNA) where: Base-Base interactions energy: -423.180 where: short stacking energy: -161.613 Base-Backbone interact. energy: -0.001 local terms energy: -167.493559 where: bonds (distance) C4'-P energy: -28.502 bonds (distance) P-C4' energy: -29.427 flat angles C4'-P-C4' energy: -32.238 flat angles P-C4'-P energy: -24.263 tors. eta vs tors. theta energy: -53.063 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: 1 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -587.745267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.745267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.780464 (E_RNA) where: Base-Base interactions energy: -422.543 where: short stacking energy: -165.520 Base-Backbone interact. energy: -0.000 local terms energy: -165.237242 where: bonds (distance) C4'-P energy: -26.157 bonds (distance) P-C4' energy: -28.664 flat angles C4'-P-C4' energy: -32.780 flat angles P-C4'-P energy: -26.846 tors. eta vs tors. theta energy: -50.792 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: 3, replica: 8 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -566.760843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.760843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.062164 (E_RNA) where: Base-Base interactions energy: -412.388 where: short stacking energy: -161.514 Base-Backbone interact. energy: -0.123 local terms energy: -155.885386 where: bonds (distance) C4'-P energy: -21.035 bonds (distance) P-C4' energy: -34.793 flat angles C4'-P-C4' energy: -28.886 flat angles P-C4'-P energy: -22.184 tors. eta vs tors. theta energy: -48.987 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.335 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -572.503874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.503874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.010732 (E_RNA) where: Base-Base interactions energy: -416.736 where: short stacking energy: -157.630 Base-Backbone interact. energy: -0.000 local terms energy: -156.274476 where: bonds (distance) C4'-P energy: -22.898 bonds (distance) P-C4' energy: -30.158 flat angles C4'-P-C4' energy: -30.683 flat angles P-C4'-P energy: -24.918 tors. eta vs tors. theta energy: -47.616 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: 5 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -570.603586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.603586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.934665 (E_RNA) where: Base-Base interactions energy: -413.081 where: short stacking energy: -158.369 Base-Backbone interact. energy: -0.001 local terms energy: -157.852776 where: bonds (distance) C4'-P energy: -26.636 bonds (distance) P-C4' energy: -27.468 flat angles C4'-P-C4' energy: -27.783 flat angles P-C4'-P energy: -26.152 tors. eta vs tors. theta energy: -49.814 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: 6, replica: 10 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -551.142488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.142488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.232039 (E_RNA) where: Base-Base interactions energy: -410.427 where: short stacking energy: -159.204 Base-Backbone interact. energy: -0.125 local terms energy: -140.679784 where: bonds (distance) C4'-P energy: -21.614 bonds (distance) P-C4' energy: -15.705 flat angles C4'-P-C4' energy: -32.701 flat angles P-C4'-P energy: -21.404 tors. eta vs tors. theta energy: -49.256 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: 9 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -559.521163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.521163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.055447 (E_RNA) where: Base-Base interactions energy: -407.182 where: short stacking energy: -154.595 Base-Backbone interact. energy: -0.006 local terms energy: -152.867356 where: bonds (distance) C4'-P energy: -25.018 bonds (distance) P-C4' energy: -23.090 flat angles C4'-P-C4' energy: -36.104 flat angles P-C4'-P energy: -18.463 tors. eta vs tors. theta energy: -50.192 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: 218 Temperature: 1.250000 Total energy: -547.599423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.599423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.788255 (E_RNA) where: Base-Base interactions energy: -416.170 where: short stacking energy: -158.346 Base-Backbone interact. energy: -0.004 local terms energy: -131.826603 where: bonds (distance) C4'-P energy: -19.479 bonds (distance) P-C4' energy: -21.583 flat angles C4'-P-C4' energy: -26.264 flat angles P-C4'-P energy: -15.641 tors. eta vs tors. theta energy: -48.860 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.212 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -539.885293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.885293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.240232 (E_RNA) where: Base-Base interactions energy: -396.854 where: short stacking energy: -151.332 Base-Backbone interact. energy: -0.002 local terms energy: -143.384164 where: bonds (distance) C4'-P energy: -22.774 bonds (distance) P-C4' energy: -24.302 flat angles C4'-P-C4' energy: -27.219 flat angles P-C4'-P energy: -19.145 tors. eta vs tors. theta energy: -49.945 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -518.978119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.978119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.855079 (E_RNA) where: Base-Base interactions energy: -388.899 where: short stacking energy: -150.299 Base-Backbone interact. energy: -0.159 local terms energy: -130.796382 where: bonds (distance) C4'-P energy: -13.899 bonds (distance) P-C4' energy: -23.674 flat angles C4'-P-C4' energy: -27.838 flat angles P-C4'-P energy: -14.461 tors. eta vs tors. theta energy: -50.924 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -593.807304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.807304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.996256 (E_RNA) where: Base-Base interactions energy: -432.080 where: short stacking energy: -168.122 Base-Backbone interact. energy: -0.001 local terms energy: -162.443661 where: bonds (distance) C4'-P energy: -30.579 bonds (distance) P-C4' energy: -28.349 flat angles C4'-P-C4' energy: -32.462 flat angles P-C4'-P energy: -21.316 tors. eta vs tors. theta energy: -49.737 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.527 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -589.025422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.025422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.115494 (E_RNA) where: Base-Base interactions energy: -421.558 where: short stacking energy: -157.684 Base-Backbone interact. energy: -0.000 local terms energy: -167.556677 where: bonds (distance) C4'-P energy: -25.102 bonds (distance) P-C4' energy: -34.138 flat angles C4'-P-C4' energy: -33.439 flat angles P-C4'-P energy: -25.628 tors. eta vs tors. theta energy: -49.250 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: 3, replica: 8 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -571.184665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.184665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.584375 (E_RNA) where: Base-Base interactions energy: -418.195 where: short stacking energy: -157.104 Base-Backbone interact. energy: -0.016 local terms energy: -153.373607 where: bonds (distance) C4'-P energy: -23.043 bonds (distance) P-C4' energy: -27.643 flat angles C4'-P-C4' energy: -27.505 flat angles P-C4'-P energy: -23.707 tors. eta vs tors. theta energy: -51.475 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: 4, replica: 5 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -573.864695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.864695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.032643 (E_RNA) where: Base-Base interactions energy: -414.230 where: short stacking energy: -158.193 Base-Backbone interact. energy: -0.002 local terms energy: -159.800600 where: bonds (distance) C4'-P energy: -28.706 bonds (distance) P-C4' energy: -26.639 flat angles C4'-P-C4' energy: -29.781 flat angles P-C4'-P energy: -22.584 tors. eta vs tors. theta energy: -52.090 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: 2 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -566.144064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.144064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.595025 (E_RNA) where: Base-Base interactions energy: -408.564 where: short stacking energy: -153.221 Base-Backbone interact. energy: -0.017 local terms energy: -158.240795 where: bonds (distance) C4'-P energy: -27.711 bonds (distance) P-C4' energy: -27.889 flat angles C4'-P-C4' energy: -32.105 flat angles P-C4'-P energy: -20.780 tors. eta vs tors. theta energy: -49.755 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.227 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -550.026967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.026967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.266615 (E_RNA) where: Base-Base interactions energy: -402.734 where: short stacking energy: -154.234 Base-Backbone interact. energy: -0.050 local terms energy: -147.482942 where: bonds (distance) C4'-P energy: -21.639 bonds (distance) P-C4' energy: -28.275 flat angles C4'-P-C4' energy: -31.272 flat angles P-C4'-P energy: -17.722 tors. eta vs tors. theta energy: -48.575 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: 9 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -550.594981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.594981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.930017 (E_RNA) where: Base-Base interactions energy: -402.486 where: short stacking energy: -155.528 Base-Backbone interact. energy: -0.486 local terms energy: -147.957184 where: bonds (distance) C4'-P energy: -21.565 bonds (distance) P-C4' energy: -23.322 flat angles C4'-P-C4' energy: -32.957 flat angles P-C4'-P energy: -19.465 tors. eta vs tors. theta energy: -50.647 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: 8, replica: 4 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -537.913155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.913155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.340468 (E_RNA) where: Base-Base interactions energy: -387.390 where: short stacking energy: -149.012 Base-Backbone interact. energy: -0.597 local terms energy: -150.353230 where: bonds (distance) C4'-P energy: -26.201 bonds (distance) P-C4' energy: -21.830 flat angles C4'-P-C4' energy: -31.919 flat angles P-C4'-P energy: -23.491 tors. eta vs tors. theta energy: -46.912 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -515.810787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.810787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.513888 (E_RNA) where: Base-Base interactions energy: -380.119 where: short stacking energy: -143.104 Base-Backbone interact. energy: -0.251 local terms energy: -136.144092 where: bonds (distance) C4'-P energy: -21.852 bonds (distance) P-C4' energy: -23.424 flat angles C4'-P-C4' energy: -27.333 flat angles P-C4'-P energy: -18.175 tors. eta vs tors. theta energy: -45.361 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: 6 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -518.472816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.472816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.103538 (E_RNA) where: Base-Base interactions energy: -389.887 where: short stacking energy: -148.650 Base-Backbone interact. energy: -0.004 local terms energy: -129.212064 where: bonds (distance) C4'-P energy: -20.240 bonds (distance) P-C4' energy: -18.774 flat angles C4'-P-C4' energy: -28.196 flat angles P-C4'-P energy: -14.817 tors. eta vs tors. theta energy: -47.186 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: 1, replica: 3 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -591.949910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.949910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.096937 (E_RNA) where: Base-Base interactions energy: -427.078 where: short stacking energy: -164.001 Base-Backbone interact. energy: -0.001 local terms energy: -165.178667 where: bonds (distance) C4'-P energy: -29.881 bonds (distance) P-C4' energy: -30.079 flat angles C4'-P-C4' energy: -33.686 flat angles P-C4'-P energy: -21.262 tors. eta vs tors. theta energy: -50.271 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -583.023115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.023115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.103743 (E_RNA) where: Base-Base interactions energy: -417.772 where: short stacking energy: -157.413 Base-Backbone interact. energy: -0.003 local terms energy: -165.328837 where: bonds (distance) C4'-P energy: -28.068 bonds (distance) P-C4' energy: -26.902 flat angles C4'-P-C4' energy: -34.342 flat angles P-C4'-P energy: -26.230 tors. eta vs tors. theta energy: -49.786 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -575.085057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.085057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.276904 (E_RNA) where: Base-Base interactions energy: -423.797 where: short stacking energy: -160.772 Base-Backbone interact. energy: -0.000 local terms energy: -151.479110 where: bonds (distance) C4'-P energy: -17.787 bonds (distance) P-C4' energy: -29.149 flat angles C4'-P-C4' energy: -33.600 flat angles P-C4'-P energy: -22.926 tors. eta vs tors. theta energy: -48.017 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -552.267164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.267164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.384643 (E_RNA) where: Base-Base interactions energy: -401.943 where: short stacking energy: -150.505 Base-Backbone interact. energy: -0.018 local terms energy: -151.004893 where: bonds (distance) C4'-P energy: -27.728 bonds (distance) P-C4' energy: -24.002 flat angles C4'-P-C4' energy: -30.715 flat angles P-C4'-P energy: -19.587 tors. eta vs tors. theta energy: -48.972 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.582 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -559.933151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.933151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.207920 (E_RNA) where: Base-Base interactions energy: -407.698 where: short stacking energy: -156.822 Base-Backbone interact. energy: -0.002 local terms energy: -152.507292 where: bonds (distance) C4'-P energy: -23.514 bonds (distance) P-C4' energy: -34.977 flat angles C4'-P-C4' energy: -25.533 flat angles P-C4'-P energy: -18.889 tors. eta vs tors. theta energy: -49.594 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -554.437857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.437857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.894958 (E_RNA) where: Base-Base interactions energy: -405.705 where: short stacking energy: -154.560 Base-Backbone interact. energy: -0.175 local terms energy: -149.015231 where: bonds (distance) C4'-P energy: -24.720 bonds (distance) P-C4' energy: -27.382 flat angles C4'-P-C4' energy: -28.392 flat angles P-C4'-P energy: -17.321 tors. eta vs tors. theta energy: -51.201 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: 9 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -554.437261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.437261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.630808 (E_RNA) where: Base-Base interactions energy: -400.798 where: short stacking energy: -156.425 Base-Backbone interact. energy: -0.002 local terms energy: -153.830591 where: bonds (distance) C4'-P energy: -23.278 bonds (distance) P-C4' energy: -27.406 flat angles C4'-P-C4' energy: -30.561 flat angles P-C4'-P energy: -23.529 tors. eta vs tors. theta energy: -49.056 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: 4 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -522.863125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.863125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.144269 (E_RNA) where: Base-Base interactions energy: -385.512 where: short stacking energy: -144.262 Base-Backbone interact. energy: -0.093 local terms energy: -137.538867 where: bonds (distance) C4'-P energy: -28.145 bonds (distance) P-C4' energy: -19.840 flat angles C4'-P-C4' energy: -29.729 flat angles P-C4'-P energy: -13.595 tors. eta vs tors. theta energy: -46.230 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: 9, replica: 7 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -533.460907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.460907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.002460 (E_RNA) where: Base-Base interactions energy: -387.528 where: short stacking energy: -144.252 Base-Backbone interact. energy: 0.588 local terms energy: -147.061955 where: bonds (distance) C4'-P energy: -24.817 bonds (distance) P-C4' energy: -18.761 flat angles C4'-P-C4' energy: -33.166 flat angles P-C4'-P energy: -24.241 tors. eta vs tors. theta energy: -46.078 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: 10, replica: 6 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -520.539345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.539345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.858613 (E_RNA) where: Base-Base interactions energy: -386.103 where: short stacking energy: -144.450 Base-Backbone interact. energy: -0.148 local terms energy: -135.607987 where: bonds (distance) C4'-P energy: -18.050 bonds (distance) P-C4' energy: -30.834 flat angles C4'-P-C4' energy: -26.151 flat angles P-C4'-P energy: -14.026 tors. eta vs tors. theta energy: -46.547 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: 1, replica: 3 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -595.516553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.516553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.654358 (E_RNA) where: Base-Base interactions energy: -431.182 where: short stacking energy: -164.153 Base-Backbone interact. energy: -0.043 local terms energy: -164.429780 where: bonds (distance) C4'-P energy: -24.920 bonds (distance) P-C4' energy: -28.870 flat angles C4'-P-C4' energy: -33.695 flat angles P-C4'-P energy: -26.084 tors. eta vs tors. theta energy: -50.861 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: 1 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -585.391622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.391622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.616631 (E_RNA) where: Base-Base interactions energy: -424.172 where: short stacking energy: -164.125 Base-Backbone interact. energy: -0.003 local terms energy: -161.442040 where: bonds (distance) C4'-P energy: -26.980 bonds (distance) P-C4' energy: -26.867 flat angles C4'-P-C4' energy: -31.738 flat angles P-C4'-P energy: -26.135 tors. eta vs tors. theta energy: -49.723 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: 5 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -573.325668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.325668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.591010 (E_RNA) where: Base-Base interactions energy: -417.919 where: short stacking energy: -160.832 Base-Backbone interact. energy: -0.001 local terms energy: -155.670857 where: bonds (distance) C4'-P energy: -22.246 bonds (distance) P-C4' energy: -28.874 flat angles C4'-P-C4' energy: -30.855 flat angles P-C4'-P energy: -24.163 tors. eta vs tors. theta energy: -49.532 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: 221 Temperature: 1.050000 Total energy: -571.952270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.952270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.114461 (E_RNA) where: Base-Base interactions energy: -422.523 where: short stacking energy: -160.439 Base-Backbone interact. energy: -0.003 local terms energy: -149.589137 where: bonds (distance) C4'-P energy: -24.637 bonds (distance) P-C4' energy: -25.753 flat angles C4'-P-C4' energy: -28.381 flat angles P-C4'-P energy: -22.720 tors. eta vs tors. theta energy: -48.098 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: 221 Temperature: 1.100000 Total energy: -563.354714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.354714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.502485 (E_RNA) where: Base-Base interactions energy: -411.767 where: short stacking energy: -150.006 Base-Backbone interact. energy: -0.005 local terms energy: -151.730090 where: bonds (distance) C4'-P energy: -27.522 bonds (distance) P-C4' energy: -25.885 flat angles C4'-P-C4' energy: -30.835 flat angles P-C4'-P energy: -18.727 tors. eta vs tors. theta energy: -48.762 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -552.512249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.512249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.748274 (E_RNA) where: Base-Base interactions energy: -411.984 where: short stacking energy: -157.464 Base-Backbone interact. energy: -0.004 local terms energy: -140.760741 where: bonds (distance) C4'-P energy: -22.003 bonds (distance) P-C4' energy: -21.939 flat angles C4'-P-C4' energy: -30.127 flat angles P-C4'-P energy: -19.420 tors. eta vs tors. theta energy: -47.272 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: 7, replica: 9 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -534.715110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.715110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.471236 (E_RNA) where: Base-Base interactions energy: -383.369 where: short stacking energy: -144.874 Base-Backbone interact. energy: -0.171 local terms energy: -151.931252 where: bonds (distance) C4'-P energy: -24.199 bonds (distance) P-C4' energy: -31.961 flat angles C4'-P-C4' energy: -31.735 flat angles P-C4'-P energy: -19.171 tors. eta vs tors. theta energy: -44.865 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -523.676033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.676033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.156843 (E_RNA) where: Base-Base interactions energy: -387.221 where: short stacking energy: -150.889 Base-Backbone interact. energy: -0.475 local terms energy: -136.460820 where: bonds (distance) C4'-P energy: -22.871 bonds (distance) P-C4' energy: -17.390 flat angles C4'-P-C4' energy: -26.090 flat angles P-C4'-P energy: -23.623 tors. eta vs tors. theta energy: -46.487 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: 4 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -529.681983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.681983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.035140 (E_RNA) where: Base-Base interactions energy: -392.108 where: short stacking energy: -143.074 Base-Backbone interact. energy: -0.285 local terms energy: -137.641538 where: bonds (distance) C4'-P energy: -20.278 bonds (distance) P-C4' energy: -22.006 flat angles C4'-P-C4' energy: -26.245 flat angles P-C4'-P energy: -20.628 tors. eta vs tors. theta energy: -48.485 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: 6 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -518.865992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.865992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.364198 (E_RNA) where: Base-Base interactions energy: -388.432 where: short stacking energy: -147.402 Base-Backbone interact. energy: -0.045 local terms energy: -130.887262 where: bonds (distance) C4'-P energy: -25.871 bonds (distance) P-C4' energy: -20.294 flat angles C4'-P-C4' energy: -20.904 flat angles P-C4'-P energy: -16.628 tors. eta vs tors. theta energy: -47.191 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: 1 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -591.506527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.506527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.849432 (E_RNA) where: Base-Base interactions energy: -421.554 where: short stacking energy: -161.996 Base-Backbone interact. energy: -0.001 local terms energy: -170.294387 where: bonds (distance) C4'-P energy: -29.053 bonds (distance) P-C4' energy: -31.263 flat angles C4'-P-C4' energy: -33.251 flat angles P-C4'-P energy: -24.861 tors. eta vs tors. theta energy: -51.866 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: 2, replica: 3 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -586.208632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.208632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.389433 (E_RNA) where: Base-Base interactions energy: -424.298 where: short stacking energy: -159.739 Base-Backbone interact. energy: -0.216 local terms energy: -161.875104 where: bonds (distance) C4'-P energy: -30.368 bonds (distance) P-C4' energy: -27.535 flat angles C4'-P-C4' energy: -30.066 flat angles P-C4'-P energy: -24.761 tors. eta vs tors. theta energy: -49.145 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: 5 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -573.198727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.198727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.430802 (E_RNA) where: Base-Base interactions energy: -418.422 where: short stacking energy: -160.243 Base-Backbone interact. energy: -0.002 local terms energy: -155.007272 where: bonds (distance) C4'-P energy: -25.401 bonds (distance) P-C4' energy: -29.113 flat angles C4'-P-C4' energy: -30.203 flat angles P-C4'-P energy: -22.586 tors. eta vs tors. theta energy: -47.704 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: 2 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -574.428896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.428896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.515421 (E_RNA) where: Base-Base interactions energy: -422.672 where: short stacking energy: -160.892 Base-Backbone interact. energy: -0.001 local terms energy: -151.957882 where: bonds (distance) C4'-P energy: -24.801 bonds (distance) P-C4' energy: -27.556 flat angles C4'-P-C4' energy: -24.758 flat angles P-C4'-P energy: -23.713 tors. eta vs tors. theta energy: -51.130 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -561.149186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.149186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.384515 (E_RNA) where: Base-Base interactions energy: -407.369 where: short stacking energy: -154.024 Base-Backbone interact. energy: -0.001 local terms energy: -154.014697 where: bonds (distance) C4'-P energy: -22.925 bonds (distance) P-C4' energy: -27.060 flat angles C4'-P-C4' energy: -31.567 flat angles P-C4'-P energy: -22.842 tors. eta vs tors. theta energy: -49.620 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: 8 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -541.052685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.052685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.579199 (E_RNA) where: Base-Base interactions energy: -397.905 where: short stacking energy: -146.213 Base-Backbone interact. energy: -0.308 local terms energy: -144.582296 where: bonds (distance) C4'-P energy: -21.384 bonds (distance) P-C4' energy: -21.791 flat angles C4'-P-C4' energy: -29.514 flat angles P-C4'-P energy: -23.178 tors. eta vs tors. theta energy: -48.715 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.216 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -528.853099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.853099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.576023 (E_RNA) where: Base-Base interactions energy: -382.805 where: short stacking energy: -139.211 Base-Backbone interact. energy: 0.193 local terms energy: -146.964166 where: bonds (distance) C4'-P energy: -24.065 bonds (distance) P-C4' energy: -31.184 flat angles C4'-P-C4' energy: -30.998 flat angles P-C4'-P energy: -17.538 tors. eta vs tors. theta energy: -43.179 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: 8, replica: 9 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -542.710558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.710558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.010472 (E_RNA) where: Base-Base interactions energy: -395.414 where: short stacking energy: -151.004 Base-Backbone interact. energy: -0.001 local terms energy: -147.595319 where: bonds (distance) C4'-P energy: -21.035 bonds (distance) P-C4' energy: -26.429 flat angles C4'-P-C4' energy: -26.506 flat angles P-C4'-P energy: -25.399 tors. eta vs tors. theta energy: -48.226 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -529.857407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.857407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.346439 (E_RNA) where: Base-Base interactions energy: -394.783 where: short stacking energy: -148.948 Base-Backbone interact. energy: -0.004 local terms energy: -135.558982 where: bonds (distance) C4'-P energy: -24.598 bonds (distance) P-C4' energy: -17.794 flat angles C4'-P-C4' energy: -28.063 flat angles P-C4'-P energy: -20.409 tors. eta vs tors. theta energy: -44.695 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: 10, replica: 6 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -523.272919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.272919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.869369 (E_RNA) where: Base-Base interactions energy: -390.652 where: short stacking energy: -147.870 Base-Backbone interact. energy: -0.168 local terms energy: -133.049364 where: bonds (distance) C4'-P energy: -15.308 bonds (distance) P-C4' energy: -24.348 flat angles C4'-P-C4' energy: -29.517 flat angles P-C4'-P energy: -15.423 tors. eta vs tors. theta energy: -48.454 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: 1 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -588.021320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.021320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.056519 (E_RNA) where: Base-Base interactions energy: -425.436 where: short stacking energy: -163.061 Base-Backbone interact. energy: -0.001 local terms energy: -162.619930 where: bonds (distance) C4'-P energy: -26.873 bonds (distance) P-C4' energy: -29.955 flat angles C4'-P-C4' energy: -33.188 flat angles P-C4'-P energy: -22.220 tors. eta vs tors. theta energy: -50.384 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -597.101855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.101855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.256954 (E_RNA) where: Base-Base interactions energy: -430.449 where: short stacking energy: -163.482 Base-Backbone interact. energy: -0.016 local terms energy: -166.792429 where: bonds (distance) C4'-P energy: -32.143 bonds (distance) P-C4' energy: -30.274 flat angles C4'-P-C4' energy: -32.570 flat angles P-C4'-P energy: -20.483 tors. eta vs tors. theta energy: -51.324 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: 223 Temperature: 1.000000 Total energy: -577.887964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.887964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.447391 (E_RNA) where: Base-Base interactions energy: -418.167 where: short stacking energy: -156.513 Base-Backbone interact. energy: -0.011 local terms energy: -160.269447 where: bonds (distance) C4'-P energy: -27.511 bonds (distance) P-C4' energy: -30.753 flat angles C4'-P-C4' energy: -29.574 flat angles P-C4'-P energy: -21.771 tors. eta vs tors. theta energy: -50.661 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: 223 Temperature: 1.050000 Total energy: -569.295041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.295041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.542593 (E_RNA) where: Base-Base interactions energy: -413.509 where: short stacking energy: -157.403 Base-Backbone interact. energy: -0.078 local terms energy: -155.955583 where: bonds (distance) C4'-P energy: -19.364 bonds (distance) P-C4' energy: -31.364 flat angles C4'-P-C4' energy: -30.189 flat angles P-C4'-P energy: -23.914 tors. eta vs tors. theta energy: -51.124 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: 2 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -564.816817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.816817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.027997 (E_RNA) where: Base-Base interactions energy: -415.985 where: short stacking energy: -160.185 Base-Backbone interact. energy: -0.001 local terms energy: -149.042368 where: bonds (distance) C4'-P energy: -17.935 bonds (distance) P-C4' energy: -21.710 flat angles C4'-P-C4' energy: -35.573 flat angles P-C4'-P energy: -24.546 tors. eta vs tors. theta energy: -49.279 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: 223 Temperature: 1.150000 Total energy: -539.687167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.687167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.208902 (E_RNA) where: Base-Base interactions energy: -391.467 where: short stacking energy: -146.750 Base-Backbone interact. energy: -0.011 local terms energy: -148.731273 where: bonds (distance) C4'-P energy: -23.247 bonds (distance) P-C4' energy: -21.083 flat angles C4'-P-C4' energy: -32.891 flat angles P-C4'-P energy: -21.540 tors. eta vs tors. theta energy: -49.971 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: 8 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -541.237937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.237937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.801137 (E_RNA) where: Base-Base interactions energy: -403.852 where: short stacking energy: -150.303 Base-Backbone interact. energy: -0.043 local terms energy: -137.905515 where: bonds (distance) C4'-P energy: -21.727 bonds (distance) P-C4' energy: -18.533 flat angles C4'-P-C4' energy: -25.877 flat angles P-C4'-P energy: -24.267 tors. eta vs tors. theta energy: -47.501 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: 9 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -548.747079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.747079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.355747 (E_RNA) where: Base-Base interactions energy: -397.837 where: short stacking energy: -144.831 Base-Backbone interact. energy: -0.001 local terms energy: -151.517184 where: bonds (distance) C4'-P energy: -24.949 bonds (distance) P-C4' energy: -26.832 flat angles C4'-P-C4' energy: -28.749 flat angles P-C4'-P energy: -25.505 tors. eta vs tors. theta energy: -45.482 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: 9, replica: 4 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -527.771432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.771432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.415546 (E_RNA) where: Base-Base interactions energy: -398.821 where: short stacking energy: -153.310 Base-Backbone interact. energy: 0.890 local terms energy: -130.484111 where: bonds (distance) C4'-P energy: -15.751 bonds (distance) P-C4' energy: -13.182 flat angles C4'-P-C4' energy: -29.570 flat angles P-C4'-P energy: -24.148 tors. eta vs tors. theta energy: -47.834 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -527.168065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.168065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.545211 (E_RNA) where: Base-Base interactions energy: -388.177 where: short stacking energy: -154.819 Base-Backbone interact. energy: -0.003 local terms energy: -139.365380 where: bonds (distance) C4'-P energy: -21.620 bonds (distance) P-C4' energy: -22.895 flat angles C4'-P-C4' energy: -26.506 flat angles P-C4'-P energy: -20.057 tors. eta vs tors. theta energy: -48.288 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: 1, replica: 3 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -591.326520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.326520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.490811 (E_RNA) where: Base-Base interactions energy: -427.947 where: short stacking energy: -162.281 Base-Backbone interact. energy: -0.001 local terms energy: -163.670131 where: bonds (distance) C4'-P energy: -30.076 bonds (distance) P-C4' energy: -29.320 flat angles C4'-P-C4' energy: -32.101 flat angles P-C4'-P energy: -24.040 tors. eta vs tors. theta energy: -48.132 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -582.894242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.894242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.079575 (E_RNA) where: Base-Base interactions energy: -422.228 where: short stacking energy: -160.561 Base-Backbone interact. energy: -0.002 local terms energy: -160.849602 where: bonds (distance) C4'-P energy: -26.997 bonds (distance) P-C4' energy: -28.735 flat angles C4'-P-C4' energy: -31.955 flat angles P-C4'-P energy: -23.717 tors. eta vs tors. theta energy: -49.446 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -586.072626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.072626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.380970 (E_RNA) where: Base-Base interactions energy: -429.429 where: short stacking energy: -167.432 Base-Backbone interact. energy: -0.122 local terms energy: -156.829368 where: bonds (distance) C4'-P energy: -25.150 bonds (distance) P-C4' energy: -30.574 flat angles C4'-P-C4' energy: -30.022 flat angles P-C4'-P energy: -21.481 tors. eta vs tors. theta energy: -49.602 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: 10 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -571.405986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.405986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.584046 (E_RNA) where: Base-Base interactions energy: -422.721 where: short stacking energy: -161.968 Base-Backbone interact. energy: -0.002 local terms energy: -148.861368 where: bonds (distance) C4'-P energy: -19.461 bonds (distance) P-C4' energy: -28.222 flat angles C4'-P-C4' energy: -29.115 flat angles P-C4'-P energy: -24.098 tors. eta vs tors. theta energy: -47.966 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: 224 Temperature: 1.100000 Total energy: -574.361301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.361301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.468867 (E_RNA) where: Base-Base interactions energy: -423.152 where: short stacking energy: -159.031 Base-Backbone interact. energy: -0.005 local terms energy: -151.311098 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -26.314 flat angles C4'-P-C4' energy: -31.557 flat angles P-C4'-P energy: -17.656 tors. eta vs tors. theta energy: -51.256 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: 6, replica: 7 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -561.665591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.665591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.128519 (E_RNA) where: Base-Base interactions energy: -411.800 where: short stacking energy: -162.254 Base-Backbone interact. energy: -0.001 local terms energy: -150.327764 where: bonds (distance) C4'-P energy: -24.590 bonds (distance) P-C4' energy: -26.260 flat angles C4'-P-C4' energy: -31.710 flat angles P-C4'-P energy: -20.374 tors. eta vs tors. theta energy: -47.395 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -548.815613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.815613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.224886 (E_RNA) where: Base-Base interactions energy: -404.880 where: short stacking energy: -152.870 Base-Backbone interact. energy: -0.026 local terms energy: -144.387972 where: bonds (distance) C4'-P energy: -26.764 bonds (distance) P-C4' energy: -23.969 flat angles C4'-P-C4' energy: -26.191 flat angles P-C4'-P energy: -20.801 tors. eta vs tors. theta energy: -46.664 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -541.193598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.193598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.654605 (E_RNA) where: Base-Base interactions energy: -397.408 where: short stacking energy: -155.399 Base-Backbone interact. energy: -0.001 local terms energy: -144.539211 where: bonds (distance) C4'-P energy: -18.154 bonds (distance) P-C4' energy: -28.483 flat angles C4'-P-C4' energy: -27.974 flat angles P-C4'-P energy: -20.998 tors. eta vs tors. theta energy: -48.929 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.294 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -534.883792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.883792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.240328 (E_RNA) where: Base-Base interactions energy: -401.977 where: short stacking energy: -145.157 Base-Backbone interact. energy: -0.009 local terms energy: -133.254078 where: bonds (distance) C4'-P energy: -24.135 bonds (distance) P-C4' energy: -13.142 flat angles C4'-P-C4' energy: -28.887 flat angles P-C4'-P energy: -18.226 tors. eta vs tors. theta energy: -48.863 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: 6 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -536.972319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.972319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.394912 (E_RNA) where: Base-Base interactions energy: -394.920 where: short stacking energy: -153.547 Base-Backbone interact. energy: -0.001 local terms energy: -142.474235 where: bonds (distance) C4'-P energy: -17.723 bonds (distance) P-C4' energy: -24.563 flat angles C4'-P-C4' energy: -28.903 flat angles P-C4'-P energy: -23.377 tors. eta vs tors. theta energy: -47.908 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -590.069403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.069403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.418522 (E_RNA) where: Base-Base interactions energy: -426.676 where: short stacking energy: -165.324 Base-Backbone interact. energy: -0.003 local terms energy: -163.739145 where: bonds (distance) C4'-P energy: -24.116 bonds (distance) P-C4' energy: -29.897 flat angles C4'-P-C4' energy: -32.878 flat angles P-C4'-P energy: -24.480 tors. eta vs tors. theta energy: -52.368 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: 2, replica: 5 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -591.460275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.460275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.686769 (E_RNA) where: Base-Base interactions energy: -428.652 where: short stacking energy: -164.934 Base-Backbone interact. energy: -0.002 local terms energy: -163.033112 where: bonds (distance) C4'-P energy: -23.618 bonds (distance) P-C4' energy: -29.424 flat angles C4'-P-C4' energy: -30.591 flat angles P-C4'-P energy: -26.539 tors. eta vs tors. theta energy: -52.860 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: 1 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -576.826248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.826248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.957196 (E_RNA) where: Base-Base interactions energy: -417.256 where: short stacking energy: -155.791 Base-Backbone interact. energy: -0.003 local terms energy: -159.698176 where: bonds (distance) C4'-P energy: -30.165 bonds (distance) P-C4' energy: -27.658 flat angles C4'-P-C4' energy: -29.891 flat angles P-C4'-P energy: -25.487 tors. eta vs tors. theta energy: -46.498 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: 225 Temperature: 1.050000 Total energy: -578.835647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.835647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.083944 (E_RNA) where: Base-Base interactions energy: -427.943 where: short stacking energy: -163.919 Base-Backbone interact. energy: -0.001 local terms energy: -151.140173 where: bonds (distance) C4'-P energy: -20.183 bonds (distance) P-C4' energy: -28.614 flat angles C4'-P-C4' energy: -30.392 flat angles P-C4'-P energy: -21.704 tors. eta vs tors. theta energy: -50.247 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: 10 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -551.684617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.684617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.227533 (E_RNA) where: Base-Base interactions energy: -405.223 where: short stacking energy: -154.209 Base-Backbone interact. energy: -0.231 local terms energy: -146.773395 where: bonds (distance) C4'-P energy: -22.181 bonds (distance) P-C4' energy: -24.389 flat angles C4'-P-C4' energy: -32.207 flat angles P-C4'-P energy: -21.672 tors. eta vs tors. theta energy: -46.324 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: 8 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -556.954922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.954922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.229336 (E_RNA) where: Base-Base interactions energy: -405.835 where: short stacking energy: -151.336 Base-Backbone interact. energy: -0.001 local terms energy: -151.393989 where: bonds (distance) C4'-P energy: -22.470 bonds (distance) P-C4' energy: -24.769 flat angles C4'-P-C4' energy: -32.201 flat angles P-C4'-P energy: -24.156 tors. eta vs tors. theta energy: -47.799 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -550.507937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.507937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.083152 (E_RNA) where: Base-Base interactions energy: -398.661 where: short stacking energy: -154.272 Base-Backbone interact. energy: -0.006 local terms energy: -152.416408 where: bonds (distance) C4'-P energy: -30.497 bonds (distance) P-C4' energy: -20.921 flat angles C4'-P-C4' energy: -26.219 flat angles P-C4'-P energy: -23.878 tors. eta vs tors. theta energy: -50.902 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: 4 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -536.213624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.213624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.807742 (E_RNA) where: Base-Base interactions energy: -390.744 where: short stacking energy: -145.319 Base-Backbone interact. energy: -0.007 local terms energy: -146.056867 where: bonds (distance) C4'-P energy: -25.596 bonds (distance) P-C4' energy: -24.419 flat angles C4'-P-C4' energy: -31.394 flat angles P-C4'-P energy: -18.536 tors. eta vs tors. theta energy: -46.111 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: 9, replica: 9 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -545.613584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.613584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.893867 (E_RNA) where: Base-Base interactions energy: -400.278 where: short stacking energy: -147.097 Base-Backbone interact. energy: -0.212 local terms energy: -145.404088 where: bonds (distance) C4'-P energy: -29.526 bonds (distance) P-C4' energy: -23.007 flat angles C4'-P-C4' energy: -27.730 flat angles P-C4'-P energy: -15.345 tors. eta vs tors. theta energy: -49.796 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -539.523662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.523662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.061729 (E_RNA) where: Base-Base interactions energy: -403.193 where: short stacking energy: -155.126 Base-Backbone interact. energy: -0.002 local terms energy: -136.867230 where: bonds (distance) C4'-P energy: -22.268 bonds (distance) P-C4' energy: -24.313 flat angles C4'-P-C4' energy: -26.274 flat angles P-C4'-P energy: -17.836 tors. eta vs tors. theta energy: -46.177 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: 5 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -596.949221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.949221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.145408 (E_RNA) where: Base-Base interactions energy: -429.417 where: short stacking energy: -165.631 Base-Backbone interact. energy: -0.003 local terms energy: -167.725259 where: bonds (distance) C4'-P energy: -28.416 bonds (distance) P-C4' energy: -32.827 flat angles C4'-P-C4' energy: -32.831 flat angles P-C4'-P energy: -22.568 tors. eta vs tors. theta energy: -51.083 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -586.748302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.748302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.858143 (E_RNA) where: Base-Base interactions energy: -418.155 where: short stacking energy: -163.196 Base-Backbone interact. energy: -0.156 local terms energy: -168.547030 where: bonds (distance) C4'-P energy: -28.888 bonds (distance) P-C4' energy: -31.313 flat angles C4'-P-C4' energy: -35.316 flat angles P-C4'-P energy: -24.099 tors. eta vs tors. theta energy: -48.931 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: 1 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -581.335913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.335913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.493840 (E_RNA) where: Base-Base interactions energy: -418.620 where: short stacking energy: -158.999 Base-Backbone interact. energy: -0.008 local terms energy: -162.865072 where: bonds (distance) C4'-P energy: -25.310 bonds (distance) P-C4' energy: -29.109 flat angles C4'-P-C4' energy: -29.286 flat angles P-C4'-P energy: -28.663 tors. eta vs tors. theta energy: -50.497 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: 2 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -571.023924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.023924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.121366 (E_RNA) where: Base-Base interactions energy: -409.422 where: short stacking energy: -153.083 Base-Backbone interact. energy: -0.001 local terms energy: -161.698266 where: bonds (distance) C4'-P energy: -25.706 bonds (distance) P-C4' energy: -30.491 flat angles C4'-P-C4' energy: -32.835 flat angles P-C4'-P energy: -26.937 tors. eta vs tors. theta energy: -45.728 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -572.909220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.909220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.969492 (E_RNA) where: Base-Base interactions energy: -418.971 where: short stacking energy: -160.532 Base-Backbone interact. energy: -0.005 local terms energy: -154.742670 where: bonds (distance) C4'-P energy: -22.997 bonds (distance) P-C4' energy: -30.935 flat angles C4'-P-C4' energy: -29.128 flat angles P-C4'-P energy: -21.673 tors. eta vs tors. theta energy: -50.009 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.749 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -552.637602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.637602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.980542 (E_RNA) where: Base-Base interactions energy: -404.555 where: short stacking energy: -157.589 Base-Backbone interact. energy: -0.644 local terms energy: -147.781055 where: bonds (distance) C4'-P energy: -21.034 bonds (distance) P-C4' energy: -25.047 flat angles C4'-P-C4' energy: -26.336 flat angles P-C4'-P energy: -24.316 tors. eta vs tors. theta energy: -51.047 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: 4 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -568.001532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.001532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.510936 (E_RNA) where: Base-Base interactions energy: -412.000 where: short stacking energy: -156.837 Base-Backbone interact. energy: -0.005 local terms energy: -156.505712 where: bonds (distance) C4'-P energy: -26.279 bonds (distance) P-C4' energy: -29.035 flat angles C4'-P-C4' energy: -29.937 flat angles P-C4'-P energy: -22.462 tors. eta vs tors. theta energy: -48.793 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: 7 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -535.474280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.474280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.874378 (E_RNA) where: Base-Base interactions energy: -397.823 where: short stacking energy: -148.966 Base-Backbone interact. energy: -0.001 local terms energy: -139.776375 where: bonds (distance) C4'-P energy: -28.702 bonds (distance) P-C4' energy: -22.656 flat angles C4'-P-C4' energy: -26.500 flat angles P-C4'-P energy: -16.586 tors. eta vs tors. theta energy: -45.333 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.726 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -541.813595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.813595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.026501 (E_RNA) where: Base-Base interactions energy: -397.788 where: short stacking energy: -150.522 Base-Backbone interact. energy: -0.002 local terms energy: -145.236283 where: bonds (distance) C4'-P energy: -20.833 bonds (distance) P-C4' energy: -27.779 flat angles C4'-P-C4' energy: -27.404 flat angles P-C4'-P energy: -20.040 tors. eta vs tors. theta energy: -49.180 Dist. restrs. and SS energy: 1.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -536.550148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.550148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.700117 (E_RNA) where: Base-Base interactions energy: -389.064 where: short stacking energy: -156.391 Base-Backbone interact. energy: -0.734 local terms energy: -147.902430 where: bonds (distance) C4'-P energy: -19.549 bonds (distance) P-C4' energy: -26.023 flat angles C4'-P-C4' energy: -28.636 flat angles P-C4'-P energy: -22.826 tors. eta vs tors. theta energy: -50.868 Dist. restrs. and SS energy: 1.150 (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: 5 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -591.737080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.737080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.017334 (E_RNA) where: Base-Base interactions energy: -422.263 where: short stacking energy: -162.995 Base-Backbone interact. energy: -0.000 local terms energy: -169.753706 where: bonds (distance) C4'-P energy: -27.262 bonds (distance) P-C4' energy: -30.948 flat angles C4'-P-C4' energy: -34.553 flat angles P-C4'-P energy: -25.556 tors. eta vs tors. theta energy: -51.435 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: 3 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -589.091819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.091819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.334513 (E_RNA) where: Base-Base interactions energy: -424.983 where: short stacking energy: -161.348 Base-Backbone interact. energy: -0.005 local terms energy: -164.647497 where: bonds (distance) C4'-P energy: -30.145 bonds (distance) P-C4' energy: -28.991 flat angles C4'-P-C4' energy: -34.060 flat angles P-C4'-P energy: -19.356 tors. eta vs tors. theta energy: -52.095 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.301 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -579.688100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.688100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.020533 (E_RNA) where: Base-Base interactions energy: -423.435 where: short stacking energy: -162.753 Base-Backbone interact. energy: -0.165 local terms energy: -156.420638 where: bonds (distance) C4'-P energy: -22.551 bonds (distance) P-C4' energy: -30.605 flat angles C4'-P-C4' energy: -31.777 flat angles P-C4'-P energy: -18.941 tors. eta vs tors. theta energy: -52.547 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: 4, replica: 8 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -568.641342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.641342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.749020 (E_RNA) where: Base-Base interactions energy: -409.565 where: short stacking energy: -155.612 Base-Backbone interact. energy: -0.001 local terms energy: -160.404933 where: bonds (distance) C4'-P energy: -22.305 bonds (distance) P-C4' energy: -31.794 flat angles C4'-P-C4' energy: -31.759 flat angles P-C4'-P energy: -26.562 tors. eta vs tors. theta energy: -47.985 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.221 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -571.534629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.534629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.630405 (E_RNA) where: Base-Base interactions energy: -414.643 where: short stacking energy: -159.176 Base-Backbone interact. energy: -0.000 local terms energy: -156.987032 where: bonds (distance) C4'-P energy: -27.584 bonds (distance) P-C4' energy: -23.990 flat angles C4'-P-C4' energy: -30.875 flat angles P-C4'-P energy: -25.611 tors. eta vs tors. theta energy: -48.928 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: 227 Temperature: 1.150000 Total energy: -555.812096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.812096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.260708 (E_RNA) where: Base-Base interactions energy: -403.199 where: short stacking energy: -148.620 Base-Backbone interact. energy: -0.001 local terms energy: -153.060378 where: bonds (distance) C4'-P energy: -27.208 bonds (distance) P-C4' energy: -23.171 flat angles C4'-P-C4' energy: -31.602 flat angles P-C4'-P energy: -22.073 tors. eta vs tors. theta energy: -49.007 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: 7, replica: 10 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -558.483944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.483944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.651779 (E_RNA) where: Base-Base interactions energy: -407.256 where: short stacking energy: -152.312 Base-Backbone interact. energy: -0.001 local terms energy: -151.394797 where: bonds (distance) C4'-P energy: -25.481 bonds (distance) P-C4' energy: -21.594 flat angles C4'-P-C4' energy: -32.365 flat angles P-C4'-P energy: -23.405 tors. eta vs tors. theta energy: -48.549 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: 6 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -555.078804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.078804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.293721 (E_RNA) where: Base-Base interactions energy: -400.363 where: short stacking energy: -152.336 Base-Backbone interact. energy: -0.009 local terms energy: -154.922042 where: bonds (distance) C4'-P energy: -23.032 bonds (distance) P-C4' energy: -29.805 flat angles C4'-P-C4' energy: -30.382 flat angles P-C4'-P energy: -21.069 tors. eta vs tors. theta energy: -50.634 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: 7 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -531.572720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.572720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.648465 (E_RNA) where: Base-Base interactions energy: -389.761 where: short stacking energy: -145.640 Base-Backbone interact. energy: -0.536 local terms energy: -142.351725 where: bonds (distance) C4'-P energy: -15.291 bonds (distance) P-C4' energy: -24.758 flat angles C4'-P-C4' energy: -32.870 flat angles P-C4'-P energy: -20.079 tors. eta vs tors. theta energy: -49.354 Dist. restrs. and SS energy: 1.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -537.249617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.249617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.382067 (E_RNA) where: Base-Base interactions energy: -402.372 where: short stacking energy: -150.101 Base-Backbone interact. energy: 0.901 local terms energy: -135.911933 where: bonds (distance) C4'-P energy: -18.038 bonds (distance) P-C4' energy: -26.844 flat angles C4'-P-C4' energy: -26.310 flat angles P-C4'-P energy: -19.402 tors. eta vs tors. theta energy: -45.319 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: 1, replica: 5 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -597.760683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.760683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.818540 (E_RNA) where: Base-Base interactions energy: -430.753 where: short stacking energy: -168.122 Base-Backbone interact. energy: -0.042 local terms energy: -167.023690 where: bonds (distance) C4'-P energy: -27.928 bonds (distance) P-C4' energy: -30.170 flat angles C4'-P-C4' energy: -33.701 flat angles P-C4'-P energy: -25.525 tors. eta vs tors. theta energy: -49.699 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: 3 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -587.195820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.195820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.521986 (E_RNA) where: Base-Base interactions energy: -427.297 where: short stacking energy: -163.523 Base-Backbone interact. energy: -0.004 local terms energy: -160.221164 where: bonds (distance) C4'-P energy: -28.415 bonds (distance) P-C4' energy: -27.656 flat angles C4'-P-C4' energy: -29.489 flat angles P-C4'-P energy: -24.303 tors. eta vs tors. theta energy: -50.358 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: 1 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -572.598346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.598346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.905800 (E_RNA) where: Base-Base interactions energy: -413.243 where: short stacking energy: -162.883 Base-Backbone interact. energy: -0.000 local terms energy: -159.661891 where: bonds (distance) C4'-P energy: -21.833 bonds (distance) P-C4' energy: -30.570 flat angles C4'-P-C4' energy: -31.867 flat angles P-C4'-P energy: -27.061 tors. eta vs tors. theta energy: -48.331 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -571.295551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.295551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.445318 (E_RNA) where: Base-Base interactions energy: -416.247 where: short stacking energy: -160.336 Base-Backbone interact. energy: -0.001 local terms energy: -155.655030 where: bonds (distance) C4'-P energy: -28.225 bonds (distance) P-C4' energy: -29.808 flat angles C4'-P-C4' energy: -27.569 flat angles P-C4'-P energy: -20.697 tors. eta vs tors. theta energy: -49.357 Dist. restrs. and SS energy: 0.150 (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: 4 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -576.666855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.666855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.842076 (E_RNA) where: Base-Base interactions energy: -422.894 where: short stacking energy: -162.499 Base-Backbone interact. energy: -0.239 local terms energy: -153.709671 where: bonds (distance) C4'-P energy: -23.355 bonds (distance) P-C4' energy: -27.060 flat angles C4'-P-C4' energy: -28.392 flat angles P-C4'-P energy: -25.288 tors. eta vs tors. theta energy: -49.613 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: 6, replica: 2 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -554.113948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.113948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.491364 (E_RNA) where: Base-Base interactions energy: -406.215 where: short stacking energy: -151.347 Base-Backbone interact. energy: -0.000 local terms energy: -148.276205 where: bonds (distance) C4'-P energy: -25.664 bonds (distance) P-C4' energy: -25.372 flat angles C4'-P-C4' energy: -30.086 flat angles P-C4'-P energy: -19.074 tors. eta vs tors. theta energy: -48.080 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -546.402426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.402426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.777829 (E_RNA) where: Base-Base interactions energy: -406.830 where: short stacking energy: -150.512 Base-Backbone interact. energy: -0.168 local terms energy: -139.780205 where: bonds (distance) C4'-P energy: -19.647 bonds (distance) P-C4' energy: -22.773 flat angles C4'-P-C4' energy: -27.508 flat angles P-C4'-P energy: -20.504 tors. eta vs tors. theta energy: -49.349 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: 6 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -547.506824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.506824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.477239 (E_RNA) where: Base-Base interactions energy: -396.936 where: short stacking energy: -148.410 Base-Backbone interact. energy: -0.238 local terms energy: -151.303394 where: bonds (distance) C4'-P energy: -24.910 bonds (distance) P-C4' energy: -24.786 flat angles C4'-P-C4' energy: -33.431 flat angles P-C4'-P energy: -17.673 tors. eta vs tors. theta energy: -50.504 Dist. restrs. and SS energy: 0.970 (S_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: 228 Temperature: 1.300000 Total energy: -529.334898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.334898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.258162 (E_RNA) where: Base-Base interactions energy: -385.058 where: short stacking energy: -139.406 Base-Backbone interact. energy: -0.001 local terms energy: -146.042873 where: bonds (distance) C4'-P energy: -23.256 bonds (distance) P-C4' energy: -21.142 flat angles C4'-P-C4' energy: -33.454 flat angles P-C4'-P energy: -20.002 tors. eta vs tors. theta energy: -48.188 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.844 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -524.189281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.189281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.792982 (E_RNA) where: Base-Base interactions energy: -394.958 where: short stacking energy: -148.460 Base-Backbone interact. energy: 0.579 local terms energy: -130.413977 where: bonds (distance) C4'-P energy: -16.444 bonds (distance) P-C4' energy: -23.191 flat angles C4'-P-C4' energy: -25.784 flat angles P-C4'-P energy: -19.166 tors. eta vs tors. theta energy: -45.829 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: 1, replica: 5 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -592.462788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.462788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.701759 (E_RNA) where: Base-Base interactions energy: -422.813 where: short stacking energy: -165.726 Base-Backbone interact. energy: -0.000 local terms energy: -169.888650 where: bonds (distance) C4'-P energy: -25.719 bonds (distance) P-C4' energy: -31.844 flat angles C4'-P-C4' energy: -34.849 flat angles P-C4'-P energy: -28.095 tors. eta vs tors. theta energy: -49.381 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: 2, replica: 1 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -584.335178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.335178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.647401 (E_RNA) where: Base-Base interactions energy: -423.718 where: short stacking energy: -167.092 Base-Backbone interact. energy: -0.306 local terms energy: -160.623065 where: bonds (distance) C4'-P energy: -24.708 bonds (distance) P-C4' energy: -25.530 flat angles C4'-P-C4' energy: -31.586 flat angles P-C4'-P energy: -28.457 tors. eta vs tors. theta energy: -50.342 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: 3 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -582.901375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.901375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.314486 (E_RNA) where: Base-Base interactions energy: -421.770 where: short stacking energy: -160.752 Base-Backbone interact. energy: -0.003 local terms energy: -161.541897 where: bonds (distance) C4'-P energy: -23.941 bonds (distance) P-C4' energy: -29.829 flat angles C4'-P-C4' energy: -31.648 flat angles P-C4'-P energy: -23.813 tors. eta vs tors. theta energy: -52.311 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: 4, replica: 4 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -574.399811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.399811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.967900 (E_RNA) where: Base-Base interactions energy: -422.214 where: short stacking energy: -158.692 Base-Backbone interact. energy: -0.002 local terms energy: -152.751977 where: bonds (distance) C4'-P energy: -25.839 bonds (distance) P-C4' energy: -21.004 flat angles C4'-P-C4' energy: -34.506 flat angles P-C4'-P energy: -22.413 tors. eta vs tors. theta energy: -48.991 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -565.868018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.868018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.144488 (E_RNA) where: Base-Base interactions energy: -407.777 where: short stacking energy: -151.765 Base-Backbone interact. energy: 1.148 local terms energy: -159.515445 where: bonds (distance) C4'-P energy: -30.495 bonds (distance) P-C4' energy: -26.729 flat angles C4'-P-C4' energy: -31.875 flat angles P-C4'-P energy: -20.706 tors. eta vs tors. theta energy: -49.711 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -553.218937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.218937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.333837 (E_RNA) where: Base-Base interactions energy: -396.822 where: short stacking energy: -148.976 Base-Backbone interact. energy: -0.000 local terms energy: -156.512183 where: bonds (distance) C4'-P energy: -26.932 bonds (distance) P-C4' energy: -22.367 flat angles C4'-P-C4' energy: -34.557 flat angles P-C4'-P energy: -23.003 tors. eta vs tors. theta energy: -49.653 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: 10 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -560.545815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.545815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.221598 (E_RNA) where: Base-Base interactions energy: -412.910 where: short stacking energy: -159.505 Base-Backbone interact. energy: -0.001 local terms energy: -148.311241 where: bonds (distance) C4'-P energy: -25.159 bonds (distance) P-C4' energy: -21.532 flat angles C4'-P-C4' energy: -28.623 flat angles P-C4'-P energy: -21.343 tors. eta vs tors. theta energy: -51.654 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: 229 Temperature: 1.250000 Total energy: -543.621952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.621952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.878901 (E_RNA) where: Base-Base interactions energy: -403.060 where: short stacking energy: -149.994 Base-Backbone interact. energy: -0.126 local terms energy: -140.692457 where: bonds (distance) C4'-P energy: -20.701 bonds (distance) P-C4' energy: -21.629 flat angles C4'-P-C4' energy: -27.909 flat angles P-C4'-P energy: -23.483 tors. eta vs tors. theta energy: -46.971 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: 6 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -537.040070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.040070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.328368 (E_RNA) where: Base-Base interactions energy: -394.122 where: short stacking energy: -146.870 Base-Backbone interact. energy: 0.187 local terms energy: -143.393594 where: bonds (distance) C4'-P energy: -24.126 bonds (distance) P-C4' energy: -28.283 flat angles C4'-P-C4' energy: -29.630 flat angles P-C4'-P energy: -14.897 tors. eta vs tors. theta energy: -46.458 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -509.362696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.362696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.694112 (E_RNA) where: Base-Base interactions energy: -381.877 where: short stacking energy: -145.104 Base-Backbone interact. energy: -0.173 local terms energy: -127.643829 where: bonds (distance) C4'-P energy: -23.461 bonds (distance) P-C4' energy: -14.582 flat angles C4'-P-C4' energy: -21.734 flat angles P-C4'-P energy: -20.514 tors. eta vs tors. theta energy: -47.354 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: 1, replica: 5 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -591.624969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.624969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.749217 (E_RNA) where: Base-Base interactions energy: -430.927 where: short stacking energy: -167.524 Base-Backbone interact. energy: -0.010 local terms energy: -160.811969 where: bonds (distance) C4'-P energy: -23.941 bonds (distance) P-C4' energy: -30.127 flat angles C4'-P-C4' energy: -32.311 flat angles P-C4'-P energy: -23.130 tors. eta vs tors. theta energy: -51.303 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: 1 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -582.845002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.845002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.888800 (E_RNA) where: Base-Base interactions energy: -418.079 where: short stacking energy: -159.949 Base-Backbone interact. energy: -0.001 local terms energy: -164.808229 where: bonds (distance) C4'-P energy: -29.289 bonds (distance) P-C4' energy: -23.532 flat angles C4'-P-C4' energy: -34.411 flat angles P-C4'-P energy: -28.384 tors. eta vs tors. theta energy: -49.192 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -585.797433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.797433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.926643 (E_RNA) where: Base-Base interactions energy: -430.007 where: short stacking energy: -165.160 Base-Backbone interact. energy: -0.003 local terms energy: -155.916457 where: bonds (distance) C4'-P energy: -19.283 bonds (distance) P-C4' energy: -29.217 flat angles C4'-P-C4' energy: -33.343 flat angles P-C4'-P energy: -22.404 tors. eta vs tors. theta energy: -51.670 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -562.938235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.938235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.091487 (E_RNA) where: Base-Base interactions energy: -413.394 where: short stacking energy: -157.534 Base-Backbone interact. energy: -0.002 local terms energy: -149.915293 where: bonds (distance) C4'-P energy: -23.108 bonds (distance) P-C4' energy: -27.290 flat angles C4'-P-C4' energy: -31.206 flat angles P-C4'-P energy: -21.754 tors. eta vs tors. theta energy: -46.558 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -570.889288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.889288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.169074 (E_RNA) where: Base-Base interactions energy: -413.514 where: short stacking energy: -155.155 Base-Backbone interact. energy: -0.001 local terms energy: -157.654419 where: bonds (distance) C4'-P energy: -23.315 bonds (distance) P-C4' energy: -28.728 flat angles C4'-P-C4' energy: -30.914 flat angles P-C4'-P energy: -23.689 tors. eta vs tors. theta energy: -51.008 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -550.883314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.883314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.246505 (E_RNA) where: Base-Base interactions energy: -399.204 where: short stacking energy: -144.975 Base-Backbone interact. energy: -0.024 local terms energy: -152.018730 where: bonds (distance) C4'-P energy: -24.615 bonds (distance) P-C4' energy: -25.222 flat angles C4'-P-C4' energy: -32.646 flat angles P-C4'-P energy: -23.829 tors. eta vs tors. theta energy: -45.707 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -550.525802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.525802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.812277 (E_RNA) where: Base-Base interactions energy: -405.447 where: short stacking energy: -150.902 Base-Backbone interact. energy: -0.002 local terms energy: -145.362647 where: bonds (distance) C4'-P energy: -19.690 bonds (distance) P-C4' energy: -31.008 flat angles C4'-P-C4' energy: -29.210 flat angles P-C4'-P energy: -17.901 tors. eta vs tors. theta energy: -47.553 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: 8, replica: 9 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -548.471580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.471580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.792257 (E_RNA) where: Base-Base interactions energy: -395.087 where: short stacking energy: -150.469 Base-Backbone interact. energy: -0.030 local terms energy: -153.879879 where: bonds (distance) C4'-P energy: -25.455 bonds (distance) P-C4' energy: -28.720 flat angles C4'-P-C4' energy: -29.734 flat angles P-C4'-P energy: -18.093 tors. eta vs tors. theta energy: -51.878 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -524.764116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.764116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.098948 (E_RNA) where: Base-Base interactions energy: -398.238 where: short stacking energy: -154.792 Base-Backbone interact. energy: -0.006 local terms energy: -127.854488 where: bonds (distance) C4'-P energy: -23.461 bonds (distance) P-C4' energy: -22.597 flat angles C4'-P-C4' energy: -21.691 flat angles P-C4'-P energy: -12.532 tors. eta vs tors. theta energy: -47.573 Dist. restrs. and SS energy: 1.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -509.593193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.593193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.790094 (E_RNA) where: Base-Base interactions energy: -374.898 where: short stacking energy: -138.330 Base-Backbone interact. energy: 1.651 local terms energy: -136.542623 where: bonds (distance) C4'-P energy: -18.335 bonds (distance) P-C4' energy: -24.636 flat angles C4'-P-C4' energy: -27.803 flat angles P-C4'-P energy: -18.074 tors. eta vs tors. theta energy: -47.695 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: 5 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -593.502949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.502949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.535484 (E_RNA) where: Base-Base interactions energy: -426.722 where: short stacking energy: -165.513 Base-Backbone interact. energy: -0.384 local terms energy: -166.430012 where: bonds (distance) C4'-P energy: -24.563 bonds (distance) P-C4' energy: -35.863 flat angles C4'-P-C4' energy: -33.683 flat angles P-C4'-P energy: -21.570 tors. eta vs tors. theta energy: -50.751 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -590.471296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.471296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.157129 (E_RNA) where: Base-Base interactions energy: -423.542 where: short stacking energy: -161.634 Base-Backbone interact. energy: -0.001 local terms energy: -167.613426 where: bonds (distance) C4'-P energy: -26.934 bonds (distance) P-C4' energy: -31.803 flat angles C4'-P-C4' energy: -30.838 flat angles P-C4'-P energy: -27.089 tors. eta vs tors. theta energy: -50.949 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: 3, replica: 1 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -569.353974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.353974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.557196 (E_RNA) where: Base-Base interactions energy: -414.466 where: short stacking energy: -154.631 Base-Backbone interact. energy: -0.045 local terms energy: -155.046839 where: bonds (distance) C4'-P energy: -21.832 bonds (distance) P-C4' energy: -29.930 flat angles C4'-P-C4' energy: -33.801 flat angles P-C4'-P energy: -20.294 tors. eta vs tors. theta energy: -49.190 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -563.174230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.174230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.466373 (E_RNA) where: Base-Base interactions energy: -410.294 where: short stacking energy: -153.663 Base-Backbone interact. energy: -0.003 local terms energy: -153.169624 where: bonds (distance) C4'-P energy: -17.484 bonds (distance) P-C4' energy: -28.076 flat angles C4'-P-C4' energy: -32.591 flat angles P-C4'-P energy: -24.572 tors. eta vs tors. theta energy: -50.446 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: 2 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -559.689395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.689395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.952642 (E_RNA) where: Base-Base interactions energy: -409.991 where: short stacking energy: -158.616 Base-Backbone interact. energy: -0.013 local terms energy: -150.082643 where: bonds (distance) C4'-P energy: -21.842 bonds (distance) P-C4' energy: -23.801 flat angles C4'-P-C4' energy: -35.496 flat angles P-C4'-P energy: -21.464 tors. eta vs tors. theta energy: -47.479 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -566.927694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.927694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.012283 (E_RNA) where: Base-Base interactions energy: -409.843 where: short stacking energy: -154.556 Base-Backbone interact. energy: -0.002 local terms energy: -157.166948 where: bonds (distance) C4'-P energy: -25.693 bonds (distance) P-C4' energy: -26.685 flat angles C4'-P-C4' energy: -32.120 flat angles P-C4'-P energy: -23.629 tors. eta vs tors. theta energy: -49.039 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -540.262402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.262402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.906765 (E_RNA) where: Base-Base interactions energy: -405.832 where: short stacking energy: -149.268 Base-Backbone interact. energy: -0.073 local terms energy: -135.000892 where: bonds (distance) C4'-P energy: -17.945 bonds (distance) P-C4' energy: -26.000 flat angles C4'-P-C4' energy: -27.091 flat angles P-C4'-P energy: -15.092 tors. eta vs tors. theta energy: -48.873 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -545.854365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.854365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.078690 (E_RNA) where: Base-Base interactions energy: -406.284 where: short stacking energy: -154.649 Base-Backbone interact. energy: -0.019 local terms energy: -139.775331 where: bonds (distance) C4'-P energy: -24.029 bonds (distance) P-C4' energy: -15.514 flat angles C4'-P-C4' energy: -27.558 flat angles P-C4'-P energy: -23.393 tors. eta vs tors. theta energy: -49.281 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: 9, replica: 6 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -525.095322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.095322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.469058 (E_RNA) where: Base-Base interactions energy: -393.633 where: short stacking energy: -149.488 Base-Backbone interact. energy: -0.011 local terms energy: -131.824772 where: bonds (distance) C4'-P energy: -16.099 bonds (distance) P-C4' energy: -22.433 flat angles C4'-P-C4' energy: -25.375 flat angles P-C4'-P energy: -21.444 tors. eta vs tors. theta energy: -46.474 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: 7 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -516.340316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.340316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.740543 (E_RNA) where: Base-Base interactions energy: -378.833 where: short stacking energy: -137.438 Base-Backbone interact. energy: -0.014 local terms energy: -137.893186 where: bonds (distance) C4'-P energy: -20.264 bonds (distance) P-C4' energy: -23.723 flat angles C4'-P-C4' energy: -29.844 flat angles P-C4'-P energy: -18.771 tors. eta vs tors. theta energy: -45.292 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: 1, replica: 4 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -591.841703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.841703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.434070 (E_RNA) where: Base-Base interactions energy: -429.362 where: short stacking energy: -165.294 Base-Backbone interact. energy: -0.043 local terms energy: -163.029007 where: bonds (distance) C4'-P energy: -27.558 bonds (distance) P-C4' energy: -25.678 flat angles C4'-P-C4' energy: -34.732 flat angles P-C4'-P energy: -23.827 tors. eta vs tors. theta energy: -51.234 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -579.547149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.547149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.876200 (E_RNA) where: Base-Base interactions energy: -418.553 where: short stacking energy: -160.032 Base-Backbone interact. energy: -0.003 local terms energy: -161.319926 where: bonds (distance) C4'-P energy: -28.020 bonds (distance) P-C4' energy: -32.503 flat angles C4'-P-C4' energy: -30.900 flat angles P-C4'-P energy: -21.494 tors. eta vs tors. theta energy: -48.403 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -571.081113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.081113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.459032 (E_RNA) where: Base-Base interactions energy: -415.460 where: short stacking energy: -151.237 Base-Backbone interact. energy: -0.002 local terms energy: -155.996705 where: bonds (distance) C4'-P energy: -20.977 bonds (distance) P-C4' energy: -25.737 flat angles C4'-P-C4' energy: -32.929 flat angles P-C4'-P energy: -25.302 tors. eta vs tors. theta energy: -51.052 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: 1 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -559.975154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.975154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.521628 (E_RNA) where: Base-Base interactions energy: -410.756 where: short stacking energy: -157.630 Base-Backbone interact. energy: -0.003 local terms energy: -149.762324 where: bonds (distance) C4'-P energy: -17.452 bonds (distance) P-C4' energy: -33.095 flat angles C4'-P-C4' energy: -29.384 flat angles P-C4'-P energy: -22.630 tors. eta vs tors. theta energy: -47.201 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: 10 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -570.890366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.890366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.242667 (E_RNA) where: Base-Base interactions energy: -424.353 where: short stacking energy: -162.242 Base-Backbone interact. energy: -0.001 local terms energy: -146.888970 where: bonds (distance) C4'-P energy: -22.590 bonds (distance) P-C4' energy: -26.984 flat angles C4'-P-C4' energy: -27.138 flat angles P-C4'-P energy: -22.092 tors. eta vs tors. theta energy: -48.085 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: 2 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -554.165412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.165412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.746336 (E_RNA) where: Base-Base interactions energy: -401.333 where: short stacking energy: -148.512 Base-Backbone interact. energy: -0.003 local terms energy: -153.410227 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -26.611 flat angles C4'-P-C4' energy: -33.253 flat angles P-C4'-P energy: -19.276 tors. eta vs tors. theta energy: -47.606 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: 7, replica: 9 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -543.169195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.169195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.441018 (E_RNA) where: Base-Base interactions energy: -400.132 where: short stacking energy: -152.610 Base-Backbone interact. energy: -0.256 local terms energy: -147.421173 where: bonds (distance) C4'-P energy: -26.615 bonds (distance) P-C4' energy: -20.356 flat angles C4'-P-C4' energy: -29.437 flat angles P-C4'-P energy: -25.280 tors. eta vs tors. theta energy: -45.733 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.368 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -547.206776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.206776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.392309 (E_RNA) where: Base-Base interactions energy: -408.419 where: short stacking energy: -159.051 Base-Backbone interact. energy: -0.001 local terms energy: -139.642286 where: bonds (distance) C4'-P energy: -14.410 bonds (distance) P-C4' energy: -27.087 flat angles C4'-P-C4' energy: -29.542 flat angles P-C4'-P energy: -19.220 tors. eta vs tors. theta energy: -49.382 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.670 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -522.463393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.463393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.922938 (E_RNA) where: Base-Base interactions energy: -383.776 where: short stacking energy: -148.883 Base-Backbone interact. energy: -0.060 local terms energy: -139.086900 where: bonds (distance) C4'-P energy: -19.974 bonds (distance) P-C4' energy: -17.137 flat angles C4'-P-C4' energy: -31.472 flat angles P-C4'-P energy: -20.839 tors. eta vs tors. theta energy: -49.664 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -512.581391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.581391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.138457 (E_RNA) where: Base-Base interactions energy: -383.660 where: short stacking energy: -138.923 Base-Backbone interact. energy: -0.102 local terms energy: -129.376652 where: bonds (distance) C4'-P energy: -17.874 bonds (distance) P-C4' energy: -23.301 flat angles C4'-P-C4' energy: -22.188 flat angles P-C4'-P energy: -19.921 tors. eta vs tors. theta energy: -46.094 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: 1, replica: 4 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -591.560303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.560303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.877119 (E_RNA) where: Base-Base interactions energy: -431.007 where: short stacking energy: -165.334 Base-Backbone interact. energy: -0.001 local terms energy: -160.868839 where: bonds (distance) C4'-P energy: -26.302 bonds (distance) P-C4' energy: -24.817 flat angles C4'-P-C4' energy: -34.229 flat angles P-C4'-P energy: -24.643 tors. eta vs tors. theta energy: -50.878 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: 233 Temperature: 0.950000 Total energy: -580.828725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.828725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.537604 (E_RNA) where: Base-Base interactions energy: -420.351 where: short stacking energy: -162.859 Base-Backbone interact. energy: -0.001 local terms energy: -161.185750 where: bonds (distance) C4'-P energy: -24.439 bonds (distance) P-C4' energy: -29.270 flat angles C4'-P-C4' energy: -30.622 flat angles P-C4'-P energy: -25.069 tors. eta vs tors. theta energy: -51.786 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: 3, replica: 3 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -584.276571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.276571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.648276 (E_RNA) where: Base-Base interactions energy: -423.696 where: short stacking energy: -161.820 Base-Backbone interact. energy: -0.000 local terms energy: -160.952141 where: bonds (distance) C4'-P energy: -25.585 bonds (distance) P-C4' energy: -28.894 flat angles C4'-P-C4' energy: -32.851 flat angles P-C4'-P energy: -22.210 tors. eta vs tors. theta energy: -51.413 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -577.780728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.780728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.834860 (E_RNA) where: Base-Base interactions energy: -420.585 where: short stacking energy: -160.201 Base-Backbone interact. energy: -0.281 local terms energy: -156.969306 where: bonds (distance) C4'-P energy: -17.637 bonds (distance) P-C4' energy: -29.320 flat angles C4'-P-C4' energy: -33.273 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -51.543 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: 5, replica: 1 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -566.197896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.197896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.413434 (E_RNA) where: Base-Base interactions energy: -416.684 where: short stacking energy: -159.626 Base-Backbone interact. energy: -0.019 local terms energy: -149.711027 where: bonds (distance) C4'-P energy: -17.708 bonds (distance) P-C4' energy: -29.874 flat angles C4'-P-C4' energy: -29.975 flat angles P-C4'-P energy: -23.917 tors. eta vs tors. theta energy: -48.237 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: 9 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -547.707598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.707598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.038395 (E_RNA) where: Base-Base interactions energy: -409.447 where: short stacking energy: -157.720 Base-Backbone interact. energy: -0.005 local terms energy: -141.041133 where: bonds (distance) C4'-P energy: -24.766 bonds (distance) P-C4' energy: -15.552 flat angles C4'-P-C4' energy: -30.849 flat angles P-C4'-P energy: -21.238 tors. eta vs tors. theta energy: -48.636 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.455 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -544.832913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.832913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.194057 (E_RNA) where: Base-Base interactions energy: -404.564 where: short stacking energy: -153.007 Base-Backbone interact. energy: -0.041 local terms energy: -140.589194 where: bonds (distance) C4'-P energy: -28.173 bonds (distance) P-C4' energy: -19.945 flat angles C4'-P-C4' energy: -27.189 flat angles P-C4'-P energy: -17.711 tors. eta vs tors. theta energy: -47.571 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: 7 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -533.443392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.443392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.202930 (E_RNA) where: Base-Base interactions energy: -384.912 where: short stacking energy: -149.340 Base-Backbone interact. energy: -0.025 local terms energy: -149.265767 where: bonds (distance) C4'-P energy: -25.068 bonds (distance) P-C4' energy: -24.677 flat angles C4'-P-C4' energy: -25.576 flat angles P-C4'-P energy: -24.663 tors. eta vs tors. theta energy: -49.283 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -537.751234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.751234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.120942 (E_RNA) where: Base-Base interactions energy: -389.500 where: short stacking energy: -148.257 Base-Backbone interact. energy: -0.003 local terms energy: -148.618635 where: bonds (distance) C4'-P energy: -16.510 bonds (distance) P-C4' energy: -28.425 flat angles C4'-P-C4' energy: -31.389 flat angles P-C4'-P energy: -22.730 tors. eta vs tors. theta energy: -49.565 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: 6 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -526.854197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.854197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.189249 (E_RNA) where: Base-Base interactions energy: -402.022 where: short stacking energy: -147.265 Base-Backbone interact. energy: -0.014 local terms energy: -125.152670 where: bonds (distance) C4'-P energy: -14.283 bonds (distance) P-C4' energy: -25.179 flat angles C4'-P-C4' energy: -26.085 flat angles P-C4'-P energy: -10.898 tors. eta vs tors. theta energy: -48.708 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -596.384130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.384130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.622518 (E_RNA) where: Base-Base interactions energy: -428.646 where: short stacking energy: -165.368 Base-Backbone interact. energy: -0.000 local terms energy: -167.976589 where: bonds (distance) C4'-P energy: -26.563 bonds (distance) P-C4' energy: -33.630 flat angles C4'-P-C4' energy: -33.163 flat angles P-C4'-P energy: -28.189 tors. eta vs tors. theta energy: -46.432 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: 2, replica: 5 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -581.214712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.214712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.252163 (E_RNA) where: Base-Base interactions energy: -418.115 where: short stacking energy: -155.672 Base-Backbone interact. energy: -0.289 local terms energy: -162.847845 where: bonds (distance) C4'-P energy: -24.898 bonds (distance) P-C4' energy: -27.783 flat angles C4'-P-C4' energy: -34.909 flat angles P-C4'-P energy: -23.336 tors. eta vs tors. theta energy: -51.921 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -576.471394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.471394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.809854 (E_RNA) where: Base-Base interactions energy: -418.887 where: short stacking energy: -156.700 Base-Backbone interact. energy: -0.001 local terms energy: -157.922449 where: bonds (distance) C4'-P energy: -23.793 bonds (distance) P-C4' energy: -25.804 flat angles C4'-P-C4' energy: -31.834 flat angles P-C4'-P energy: -25.304 tors. eta vs tors. theta energy: -51.188 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -576.235192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.235192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.496373 (E_RNA) where: Base-Base interactions energy: -423.698 where: short stacking energy: -166.200 Base-Backbone interact. energy: -0.024 local terms energy: -152.774347 where: bonds (distance) C4'-P energy: -21.484 bonds (distance) P-C4' energy: -31.236 flat angles C4'-P-C4' energy: -28.794 flat angles P-C4'-P energy: -23.100 tors. eta vs tors. theta energy: -48.161 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: 1 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -560.027944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.027944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.964312 (E_RNA) where: Base-Base interactions energy: -410.345 where: short stacking energy: -163.173 Base-Backbone interact. energy: -0.006 local terms energy: -150.613057 where: bonds (distance) C4'-P energy: -25.562 bonds (distance) P-C4' energy: -24.010 flat angles C4'-P-C4' energy: -28.483 flat angles P-C4'-P energy: -23.106 tors. eta vs tors. theta energy: -49.452 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: 6, replica: 9 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -549.438327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.438327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.909288 (E_RNA) where: Base-Base interactions energy: -398.958 where: short stacking energy: -148.742 Base-Backbone interact. energy: -0.005 local terms energy: -152.262214 where: bonds (distance) C4'-P energy: -17.767 bonds (distance) P-C4' energy: -30.055 flat angles C4'-P-C4' energy: -30.116 flat angles P-C4'-P energy: -26.150 tors. eta vs tors. theta energy: -48.174 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.316 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -549.383242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.383242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.868170 (E_RNA) where: Base-Base interactions energy: -409.355 where: short stacking energy: -158.816 Base-Backbone interact. energy: -0.004 local terms energy: -140.509063 where: bonds (distance) C4'-P energy: -22.814 bonds (distance) P-C4' energy: -21.983 flat angles C4'-P-C4' energy: -27.434 flat angles P-C4'-P energy: -19.446 tors. eta vs tors. theta energy: -48.832 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: 8, replica: 7 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -531.370241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.370241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.014263 (E_RNA) where: Base-Base interactions energy: -392.240 where: short stacking energy: -149.886 Base-Backbone interact. energy: -0.002 local terms energy: -139.773056 where: bonds (distance) C4'-P energy: -16.480 bonds (distance) P-C4' energy: -28.945 flat angles C4'-P-C4' energy: -29.628 flat angles P-C4'-P energy: -18.758 tors. eta vs tors. theta energy: -45.962 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -529.908096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.908096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.373555 (E_RNA) where: Base-Base interactions energy: -393.580 where: short stacking energy: -147.732 Base-Backbone interact. energy: -0.004 local terms energy: -136.789214 where: bonds (distance) C4'-P energy: -18.421 bonds (distance) P-C4' energy: -26.257 flat angles C4'-P-C4' energy: -28.218 flat angles P-C4'-P energy: -16.221 tors. eta vs tors. theta energy: -47.672 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -526.189496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.189496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.117395 (E_RNA) where: Base-Base interactions energy: -396.504 where: short stacking energy: -150.497 Base-Backbone interact. energy: -0.328 local terms energy: -130.285159 where: bonds (distance) C4'-P energy: -16.272 bonds (distance) P-C4' energy: -22.959 flat angles C4'-P-C4' energy: -29.736 flat angles P-C4'-P energy: -20.258 tors. eta vs tors. theta energy: -41.060 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -596.080711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.080711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.685149 (E_RNA) where: Base-Base interactions energy: -433.763 where: short stacking energy: -167.113 Base-Backbone interact. energy: -0.001 local terms energy: -162.921140 where: bonds (distance) C4'-P energy: -27.402 bonds (distance) P-C4' energy: -28.198 flat angles C4'-P-C4' energy: -32.767 flat angles P-C4'-P energy: -23.269 tors. eta vs tors. theta energy: -51.285 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: 2, replica: 10 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -597.891314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.891314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.110963 (E_RNA) where: Base-Base interactions energy: -433.513 where: short stacking energy: -164.035 Base-Backbone interact. energy: -0.001 local terms energy: -164.596661 where: bonds (distance) C4'-P energy: -31.676 bonds (distance) P-C4' energy: -24.242 flat angles C4'-P-C4' energy: -31.778 flat angles P-C4'-P energy: -24.704 tors. eta vs tors. theta energy: -52.196 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: 5 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -579.845593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.845593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.026383 (E_RNA) where: Base-Base interactions energy: -414.179 where: short stacking energy: -157.261 Base-Backbone interact. energy: 0.062 local terms energy: -165.909179 where: bonds (distance) C4'-P energy: -27.804 bonds (distance) P-C4' energy: -33.678 flat angles C4'-P-C4' energy: -30.823 flat angles P-C4'-P energy: -23.807 tors. eta vs tors. theta energy: -49.797 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: 235 Temperature: 1.050000 Total energy: -573.974169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.974169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.367382 (E_RNA) where: Base-Base interactions energy: -414.666 where: short stacking energy: -160.406 Base-Backbone interact. energy: -0.004 local terms energy: -159.697653 where: bonds (distance) C4'-P energy: -28.947 bonds (distance) P-C4' energy: -28.062 flat angles C4'-P-C4' energy: -31.385 flat angles P-C4'-P energy: -19.328 tors. eta vs tors. theta energy: -51.976 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -566.054457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.054457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.222719 (E_RNA) where: Base-Base interactions energy: -418.297 where: short stacking energy: -163.369 Base-Backbone interact. energy: -0.002 local terms energy: -147.924273 where: bonds (distance) C4'-P energy: -22.906 bonds (distance) P-C4' energy: -28.039 flat angles C4'-P-C4' energy: -30.557 flat angles P-C4'-P energy: -17.449 tors. eta vs tors. theta energy: -48.974 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: 235 Temperature: 1.150000 Total energy: -555.149002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.149002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.242015 (E_RNA) where: Base-Base interactions energy: -409.447 where: short stacking energy: -152.310 Base-Backbone interact. energy: -0.241 local terms energy: -145.553852 where: bonds (distance) C4'-P energy: -24.593 bonds (distance) P-C4' energy: -20.359 flat angles C4'-P-C4' energy: -31.329 flat angles P-C4'-P energy: -18.502 tors. eta vs tors. theta energy: -50.770 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: 235 Temperature: 1.200000 Total energy: -557.524572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.524572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.695680 (E_RNA) where: Base-Base interactions energy: -408.731 where: short stacking energy: -152.243 Base-Backbone interact. energy: 0.826 local terms energy: -150.747210 where: bonds (distance) C4'-P energy: -24.004 bonds (distance) P-C4' energy: -20.999 flat angles C4'-P-C4' energy: -30.728 flat angles P-C4'-P energy: -24.938 tors. eta vs tors. theta energy: -50.078 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.956 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -536.982066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.982066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.454372 (E_RNA) where: Base-Base interactions energy: -383.984 where: short stacking energy: -152.651 Base-Backbone interact. energy: -0.048 local terms energy: -153.421618 where: bonds (distance) C4'-P energy: -22.135 bonds (distance) P-C4' energy: -33.470 flat angles C4'-P-C4' energy: -28.788 flat angles P-C4'-P energy: -21.996 tors. eta vs tors. theta energy: -47.032 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: 7 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -532.152661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.152661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.054301 (E_RNA) where: Base-Base interactions energy: -396.391 where: short stacking energy: -147.342 Base-Backbone interact. energy: -0.021 local terms energy: -136.642544 where: bonds (distance) C4'-P energy: -22.686 bonds (distance) P-C4' energy: -19.752 flat angles C4'-P-C4' energy: -30.305 flat angles P-C4'-P energy: -16.376 tors. eta vs tors. theta energy: -47.524 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -530.664360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.664360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.110753 (E_RNA) where: Base-Base interactions energy: -389.210 where: short stacking energy: -153.764 Base-Backbone interact. energy: -0.124 local terms energy: -141.777568 where: bonds (distance) C4'-P energy: -26.981 bonds (distance) P-C4' energy: -16.699 flat angles C4'-P-C4' energy: -28.004 flat angles P-C4'-P energy: -22.851 tors. eta vs tors. theta energy: -47.242 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: 1, replica: 4 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -588.640414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.640414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.728721 (E_RNA) where: Base-Base interactions energy: -423.347 where: short stacking energy: -157.851 Base-Backbone interact. energy: -0.000 local terms energy: -165.381045 where: bonds (distance) C4'-P energy: -24.829 bonds (distance) P-C4' energy: -31.613 flat angles C4'-P-C4' energy: -32.296 flat angles P-C4'-P energy: -26.004 tors. eta vs tors. theta energy: -50.639 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: 236 Temperature: 0.950000 Total energy: -581.321609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.321609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.584253 (E_RNA) where: Base-Base interactions energy: -426.604 where: short stacking energy: -161.076 Base-Backbone interact. energy: -0.004 local terms energy: -154.976080 where: bonds (distance) C4'-P energy: -24.716 bonds (distance) P-C4' energy: -24.230 flat angles C4'-P-C4' energy: -31.624 flat angles P-C4'-P energy: -26.094 tors. eta vs tors. theta energy: -48.312 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: 236 Temperature: 1.000000 Total energy: -571.985021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.985021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.350104 (E_RNA) where: Base-Base interactions energy: -414.509 where: short stacking energy: -153.727 Base-Backbone interact. energy: -0.006 local terms energy: -157.835728 where: bonds (distance) C4'-P energy: -31.056 bonds (distance) P-C4' energy: -28.682 flat angles C4'-P-C4' energy: -26.358 flat angles P-C4'-P energy: -23.236 tors. eta vs tors. theta energy: -48.505 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -569.110417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.110417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.175402 (E_RNA) where: Base-Base interactions energy: -412.685 where: short stacking energy: -150.474 Base-Backbone interact. energy: -0.014 local terms energy: -156.476065 where: bonds (distance) C4'-P energy: -25.648 bonds (distance) P-C4' energy: -26.414 flat angles C4'-P-C4' energy: -31.828 flat angles P-C4'-P energy: -23.702 tors. eta vs tors. theta energy: -48.884 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: 5, replica: 2 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -568.597263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.597263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.945673 (E_RNA) where: Base-Base interactions energy: -418.747 where: short stacking energy: -157.517 Base-Backbone interact. energy: -0.002 local terms energy: -150.196891 where: bonds (distance) C4'-P energy: -20.704 bonds (distance) P-C4' energy: -27.539 flat angles C4'-P-C4' energy: -30.893 flat angles P-C4'-P energy: -22.934 tors. eta vs tors. theta energy: -48.126 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: 1 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -548.799773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.799773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.128442 (E_RNA) where: Base-Base interactions energy: -399.415 where: short stacking energy: -156.887 Base-Backbone interact. energy: -0.001 local terms energy: -149.712416 where: bonds (distance) C4'-P energy: -19.433 bonds (distance) P-C4' energy: -29.325 flat angles C4'-P-C4' energy: -28.699 flat angles P-C4'-P energy: -21.792 tors. eta vs tors. theta energy: -50.463 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: 236 Temperature: 1.200000 Total energy: -558.452145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.452145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.613520 (E_RNA) where: Base-Base interactions energy: -400.695 where: short stacking energy: -147.399 Base-Backbone interact. energy: -0.000 local terms energy: -157.918776 where: bonds (distance) C4'-P energy: -23.354 bonds (distance) P-C4' energy: -28.404 flat angles C4'-P-C4' energy: -30.623 flat angles P-C4'-P energy: -26.177 tors. eta vs tors. theta energy: -49.361 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -541.134122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.134122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.349817 (E_RNA) where: Base-Base interactions energy: -402.858 where: short stacking energy: -151.005 Base-Backbone interact. energy: -0.427 local terms energy: -139.472547 where: bonds (distance) C4'-P energy: -22.099 bonds (distance) P-C4' energy: -12.765 flat angles C4'-P-C4' energy: -31.702 flat angles P-C4'-P energy: -23.036 tors. eta vs tors. theta energy: -49.870 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.407 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -544.765313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.765313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.283362 (E_RNA) where: Base-Base interactions energy: -399.729 where: short stacking energy: -157.106 Base-Backbone interact. energy: -0.016 local terms energy: -145.538305 where: bonds (distance) C4'-P energy: -23.104 bonds (distance) P-C4' energy: -20.979 flat angles C4'-P-C4' energy: -33.400 flat angles P-C4'-P energy: -18.950 tors. eta vs tors. theta energy: -49.105 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: 10, replica: 7 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -527.717105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.717105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.957528 (E_RNA) where: Base-Base interactions energy: -384.267 where: short stacking energy: -145.608 Base-Backbone interact. energy: -0.576 local terms energy: -143.115040 where: bonds (distance) C4'-P energy: -22.999 bonds (distance) P-C4' energy: -22.879 flat angles C4'-P-C4' energy: -30.154 flat angles P-C4'-P energy: -17.847 tors. eta vs tors. theta energy: -49.236 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: 1, replica: 4 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -591.777109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.777109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.254491 (E_RNA) where: Base-Base interactions energy: -429.080 where: short stacking energy: -165.110 Base-Backbone interact. energy: -0.004 local terms energy: -163.170320 where: bonds (distance) C4'-P energy: -23.122 bonds (distance) P-C4' energy: -29.960 flat angles C4'-P-C4' energy: -32.239 flat angles P-C4'-P energy: -25.992 tors. eta vs tors. theta energy: -51.857 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -587.117699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.117699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.264225 (E_RNA) where: Base-Base interactions energy: -426.699 where: short stacking energy: -166.211 Base-Backbone interact. energy: -0.004 local terms energy: -160.560459 where: bonds (distance) C4'-P energy: -22.726 bonds (distance) P-C4' energy: -28.353 flat angles C4'-P-C4' energy: -34.026 flat angles P-C4'-P energy: -22.913 tors. eta vs tors. theta energy: -52.543 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: 3 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -577.874126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.874126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.211758 (E_RNA) where: Base-Base interactions energy: -417.084 where: short stacking energy: -162.963 Base-Backbone interact. energy: -0.003 local terms energy: -161.124756 where: bonds (distance) C4'-P energy: -28.041 bonds (distance) P-C4' energy: -29.494 flat angles C4'-P-C4' energy: -26.048 flat angles P-C4'-P energy: -27.627 tors. eta vs tors. theta energy: -49.914 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -574.161003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.161003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.444744 (E_RNA) where: Base-Base interactions energy: -419.566 where: short stacking energy: -161.581 Base-Backbone interact. energy: -0.004 local terms energy: -154.874417 where: bonds (distance) C4'-P energy: -24.165 bonds (distance) P-C4' energy: -26.366 flat angles C4'-P-C4' energy: -32.691 flat angles P-C4'-P energy: -22.033 tors. eta vs tors. theta energy: -49.620 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: 237 Temperature: 1.100000 Total energy: -563.955190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.955190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.293696 (E_RNA) where: Base-Base interactions energy: -414.615 where: short stacking energy: -155.843 Base-Backbone interact. energy: -0.122 local terms energy: -149.556538 where: bonds (distance) C4'-P energy: -21.585 bonds (distance) P-C4' energy: -31.265 flat angles C4'-P-C4' energy: -27.849 flat angles P-C4'-P energy: -20.823 tors. eta vs tors. theta energy: -48.034 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -562.319750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.319750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.215731 (E_RNA) where: Base-Base interactions energy: -416.195 where: short stacking energy: -162.081 Base-Backbone interact. energy: -0.005 local terms energy: -147.015862 where: bonds (distance) C4'-P energy: -22.562 bonds (distance) P-C4' energy: -26.105 flat angles C4'-P-C4' energy: -28.398 flat angles P-C4'-P energy: -23.832 tors. eta vs tors. theta energy: -46.119 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -552.989864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.989864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.229094 (E_RNA) where: Base-Base interactions energy: -402.164 where: short stacking energy: -157.207 Base-Backbone interact. energy: -0.080 local terms energy: -150.984589 where: bonds (distance) C4'-P energy: -19.378 bonds (distance) P-C4' energy: -29.424 flat angles C4'-P-C4' energy: -28.805 flat angles P-C4'-P energy: -25.140 tors. eta vs tors. theta energy: -48.237 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -544.078106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.078106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.989147 (E_RNA) where: Base-Base interactions energy: -407.481 where: short stacking energy: -153.528 Base-Backbone interact. energy: -0.001 local terms energy: -137.507503 where: bonds (distance) C4'-P energy: -22.029 bonds (distance) P-C4' energy: -15.730 flat angles C4'-P-C4' energy: -28.540 flat angles P-C4'-P energy: -21.245 tors. eta vs tors. theta energy: -49.963 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -540.870517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.870517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.530561 (E_RNA) where: Base-Base interactions energy: -391.543 where: short stacking energy: -153.524 Base-Backbone interact. energy: -0.003 local terms energy: -151.817627 where: bonds (distance) C4'-P energy: -21.893 bonds (distance) P-C4' energy: -25.059 flat angles C4'-P-C4' energy: -28.243 flat angles P-C4'-P energy: -26.787 tors. eta vs tors. theta energy: -49.836 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.833 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -532.451889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.451889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.801821 (E_RNA) where: Base-Base interactions energy: -385.559 where: short stacking energy: -147.177 Base-Backbone interact. energy: -0.001 local terms energy: -147.241704 where: bonds (distance) C4'-P energy: -17.753 bonds (distance) P-C4' energy: -28.835 flat angles C4'-P-C4' energy: -28.941 flat angles P-C4'-P energy: -22.414 tors. eta vs tors. theta energy: -49.298 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -594.154046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.154046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.404902 (E_RNA) where: Base-Base interactions energy: -435.740 where: short stacking energy: -170.261 Base-Backbone interact. energy: -0.045 local terms energy: -158.619859 where: bonds (distance) C4'-P energy: -23.434 bonds (distance) P-C4' energy: -27.367 flat angles C4'-P-C4' energy: -30.942 flat angles P-C4'-P energy: -25.133 tors. eta vs tors. theta energy: -51.745 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: 4 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -591.198218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.198218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.518593 (E_RNA) where: Base-Base interactions energy: -424.293 where: short stacking energy: -157.214 Base-Backbone interact. energy: -0.000 local terms energy: -167.224821 where: bonds (distance) C4'-P energy: -29.296 bonds (distance) P-C4' energy: -28.959 flat angles C4'-P-C4' energy: -33.497 flat angles P-C4'-P energy: -23.787 tors. eta vs tors. theta energy: -51.687 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -582.456289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.456289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.603259 (E_RNA) where: Base-Base interactions energy: -421.878 where: short stacking energy: -155.783 Base-Backbone interact. energy: -0.001 local terms energy: -160.723570 where: bonds (distance) C4'-P energy: -30.813 bonds (distance) P-C4' energy: -24.030 flat angles C4'-P-C4' energy: -35.308 flat angles P-C4'-P energy: -22.583 tors. eta vs tors. theta energy: -47.990 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -563.805303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.805303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.140190 (E_RNA) where: Base-Base interactions energy: -411.369 where: short stacking energy: -158.437 Base-Backbone interact. energy: -0.013 local terms energy: -152.758798 where: bonds (distance) C4'-P energy: -25.052 bonds (distance) P-C4' energy: -25.493 flat angles C4'-P-C4' energy: -29.785 flat angles P-C4'-P energy: -22.146 tors. eta vs tors. theta energy: -50.283 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: 5, replica: 8 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -569.370389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.370389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.053350 (E_RNA) where: Base-Base interactions energy: -410.269 where: short stacking energy: -156.817 Base-Backbone interact. energy: -0.002 local terms energy: -159.783104 where: bonds (distance) C4'-P energy: -30.089 bonds (distance) P-C4' energy: -26.399 flat angles C4'-P-C4' energy: -30.354 flat angles P-C4'-P energy: -21.142 tors. eta vs tors. theta energy: -51.799 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -560.549878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.549878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.874832 (E_RNA) where: Base-Base interactions energy: -406.058 where: short stacking energy: -155.395 Base-Backbone interact. energy: -0.000 local terms energy: -154.816375 where: bonds (distance) C4'-P energy: -26.225 bonds (distance) P-C4' energy: -24.700 flat angles C4'-P-C4' energy: -30.584 flat angles P-C4'-P energy: -23.286 tors. eta vs tors. theta energy: -50.021 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: 1 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -559.651555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.651555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.002406 (E_RNA) where: Base-Base interactions energy: -396.477 where: short stacking energy: -155.378 Base-Backbone interact. energy: -0.002 local terms energy: -163.523683 where: bonds (distance) C4'-P energy: -27.096 bonds (distance) P-C4' energy: -27.804 flat angles C4'-P-C4' energy: -33.435 flat angles P-C4'-P energy: -26.338 tors. eta vs tors. theta energy: -48.850 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: 6 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -530.397307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.397307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.879791 (E_RNA) where: Base-Base interactions energy: -379.322 where: short stacking energy: -141.678 Base-Backbone interact. energy: -0.004 local terms energy: -151.553500 where: bonds (distance) C4'-P energy: -25.277 bonds (distance) P-C4' energy: -31.545 flat angles C4'-P-C4' energy: -26.604 flat angles P-C4'-P energy: -21.607 tors. eta vs tors. theta energy: -46.520 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: 9, replica: 7 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -548.515300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.515300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.880069 (E_RNA) where: Base-Base interactions energy: -410.524 where: short stacking energy: -154.361 Base-Backbone interact. energy: -0.003 local terms energy: -138.352669 where: bonds (distance) C4'-P energy: -23.298 bonds (distance) P-C4' energy: -16.064 flat angles C4'-P-C4' energy: -27.859 flat angles P-C4'-P energy: -22.642 tors. eta vs tors. theta energy: -48.490 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: 238 Temperature: 1.350000 Total energy: -525.045966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.045966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.198285 (E_RNA) where: Base-Base interactions energy: -387.033 where: short stacking energy: -139.825 Base-Backbone interact. energy: 0.646 local terms energy: -141.023283 where: bonds (distance) C4'-P energy: -23.494 bonds (distance) P-C4' energy: -23.064 flat angles C4'-P-C4' energy: -30.731 flat angles P-C4'-P energy: -18.546 tors. eta vs tors. theta energy: -45.188 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.212 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -594.889579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.889579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.066729 (E_RNA) where: Base-Base interactions energy: -425.465 where: short stacking energy: -162.569 Base-Backbone interact. energy: -0.004 local terms energy: -169.598234 where: bonds (distance) C4'-P energy: -28.702 bonds (distance) P-C4' energy: -28.894 flat angles C4'-P-C4' energy: -35.417 flat angles P-C4'-P energy: -26.254 tors. eta vs tors. theta energy: -50.332 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: 2 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -593.086095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.086095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.351458 (E_RNA) where: Base-Base interactions energy: -424.899 where: short stacking energy: -163.182 Base-Backbone interact. energy: -0.000 local terms energy: -168.452276 where: bonds (distance) C4'-P energy: -24.639 bonds (distance) P-C4' energy: -30.843 flat angles C4'-P-C4' energy: -36.595 flat angles P-C4'-P energy: -24.854 tors. eta vs tors. theta energy: -51.521 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -578.076186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.076186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.547135 (E_RNA) where: Base-Base interactions energy: -420.144 where: short stacking energy: -162.777 Base-Backbone interact. energy: -0.243 local terms energy: -158.159477 where: bonds (distance) C4'-P energy: -23.700 bonds (distance) P-C4' energy: -30.457 flat angles C4'-P-C4' energy: -34.571 flat angles P-C4'-P energy: -20.937 tors. eta vs tors. theta energy: -48.494 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: 4, replica: 3 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -564.095350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.095350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.270084 (E_RNA) where: Base-Base interactions energy: -411.450 where: short stacking energy: -154.116 Base-Backbone interact. energy: -0.415 local terms energy: -152.405936 where: bonds (distance) C4'-P energy: -26.507 bonds (distance) P-C4' energy: -23.827 flat angles C4'-P-C4' energy: -30.143 flat angles P-C4'-P energy: -25.726 tors. eta vs tors. theta energy: -46.203 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: 5, replica: 8 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -563.338069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.338069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.818925 (E_RNA) where: Base-Base interactions energy: -415.345 where: short stacking energy: -161.199 Base-Backbone interact. energy: -0.003 local terms energy: -148.471369 where: bonds (distance) C4'-P energy: -19.772 bonds (distance) P-C4' energy: -26.996 flat angles C4'-P-C4' energy: -29.195 flat angles P-C4'-P energy: -22.206 tors. eta vs tors. theta energy: -50.302 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: 6, replica: 1 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -555.036451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.036451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.138047 (E_RNA) where: Base-Base interactions energy: -408.757 where: short stacking energy: -160.016 Base-Backbone interact. energy: -0.002 local terms energy: -146.379855 where: bonds (distance) C4'-P energy: -23.016 bonds (distance) P-C4' energy: -23.649 flat angles C4'-P-C4' energy: -26.330 flat angles P-C4'-P energy: -24.422 tors. eta vs tors. theta energy: -48.962 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -549.322325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.322325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.728225 (E_RNA) where: Base-Base interactions energy: -399.586 where: short stacking energy: -151.798 Base-Backbone interact. energy: -0.003 local terms energy: -150.139175 where: bonds (distance) C4'-P energy: -20.952 bonds (distance) P-C4' energy: -28.402 flat angles C4'-P-C4' energy: -29.821 flat angles P-C4'-P energy: -24.134 tors. eta vs tors. theta energy: -46.831 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: 7 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -535.280623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.280623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.478232 (E_RNA) where: Base-Base interactions energy: -388.735 where: short stacking energy: -143.213 Base-Backbone interact. energy: -0.020 local terms energy: -146.723201 where: bonds (distance) C4'-P energy: -28.881 bonds (distance) P-C4' energy: -19.235 flat angles C4'-P-C4' energy: -30.759 flat angles P-C4'-P energy: -19.875 tors. eta vs tors. theta energy: -47.973 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -550.600385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.600385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.803234 (E_RNA) where: Base-Base interactions energy: -407.098 where: short stacking energy: -151.256 Base-Backbone interact. energy: -0.004 local terms energy: -143.700949 where: bonds (distance) C4'-P energy: -17.280 bonds (distance) P-C4' energy: -28.853 flat angles C4'-P-C4' energy: -26.026 flat angles P-C4'-P energy: -21.414 tors. eta vs tors. theta energy: -50.128 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: 9 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -527.384796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.384796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.622033 (E_RNA) where: Base-Base interactions energy: -390.317 where: short stacking energy: -141.565 Base-Backbone interact. energy: -0.009 local terms energy: -138.295331 where: bonds (distance) C4'-P energy: -25.773 bonds (distance) P-C4' energy: -9.793 flat angles C4'-P-C4' energy: -32.116 flat angles P-C4'-P energy: -20.264 tors. eta vs tors. theta energy: -50.349 Dist. restrs. and SS energy: 1.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -597.237655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.237655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.384882 (E_RNA) where: Base-Base interactions energy: -429.899 where: short stacking energy: -164.910 Base-Backbone interact. energy: -0.001 local terms energy: -167.485289 where: bonds (distance) C4'-P energy: -32.887 bonds (distance) P-C4' energy: -28.689 flat angles C4'-P-C4' energy: -31.373 flat angles P-C4'-P energy: -24.590 tors. eta vs tors. theta energy: -49.947 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: 2 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -588.474725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.474725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.635310 (E_RNA) where: Base-Base interactions energy: -433.014 where: short stacking energy: -166.779 Base-Backbone interact. energy: -0.006 local terms energy: -155.615696 where: bonds (distance) C4'-P energy: -22.263 bonds (distance) P-C4' energy: -26.272 flat angles C4'-P-C4' energy: -32.843 flat angles P-C4'-P energy: -24.390 tors. eta vs tors. theta energy: -49.846 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: 4 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -589.383239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.383239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.751000 (E_RNA) where: Base-Base interactions energy: -423.248 where: short stacking energy: -161.299 Base-Backbone interact. energy: -0.004 local terms energy: -166.498296 where: bonds (distance) C4'-P energy: -31.422 bonds (distance) P-C4' energy: -33.459 flat angles C4'-P-C4' energy: -29.473 flat angles P-C4'-P energy: -20.745 tors. eta vs tors. theta energy: -51.398 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: 4, replica: 3 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -568.846180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.846180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.920854 (E_RNA) where: Base-Base interactions energy: -418.365 where: short stacking energy: -156.846 Base-Backbone interact. energy: -0.002 local terms energy: -150.553217 where: bonds (distance) C4'-P energy: -22.406 bonds (distance) P-C4' energy: -31.100 flat angles C4'-P-C4' energy: -26.965 flat angles P-C4'-P energy: -22.501 tors. eta vs tors. theta energy: -47.581 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -560.071234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.071234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.224296 (E_RNA) where: Base-Base interactions energy: -416.381 where: short stacking energy: -156.716 Base-Backbone interact. energy: -0.240 local terms energy: -143.603023 where: bonds (distance) C4'-P energy: -16.857 bonds (distance) P-C4' energy: -24.184 flat angles C4'-P-C4' energy: -30.884 flat angles P-C4'-P energy: -22.184 tors. eta vs tors. theta energy: -49.494 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: 6, replica: 8 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -565.837763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.837763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.181571 (E_RNA) where: Base-Base interactions energy: -419.193 where: short stacking energy: -162.956 Base-Backbone interact. energy: -0.291 local terms energy: -146.866311 where: bonds (distance) C4'-P energy: -14.093 bonds (distance) P-C4' energy: -26.213 flat angles C4'-P-C4' energy: -30.902 flat angles P-C4'-P energy: -24.325 tors. eta vs tors. theta energy: -51.333 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.168 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -541.819713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.819713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.327126 (E_RNA) where: Base-Base interactions energy: -401.546 where: short stacking energy: -151.595 Base-Backbone interact. energy: -0.012 local terms energy: -140.769114 where: bonds (distance) C4'-P energy: -24.872 bonds (distance) P-C4' energy: -20.678 flat angles C4'-P-C4' energy: -26.885 flat angles P-C4'-P energy: -20.782 tors. eta vs tors. theta energy: -47.552 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: 8, replica: 5 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -538.693397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.693397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.905358 (E_RNA) where: Base-Base interactions energy: -392.042 where: short stacking energy: -146.190 Base-Backbone interact. energy: -0.001 local terms energy: -146.861872 where: bonds (distance) C4'-P energy: -26.068 bonds (distance) P-C4' energy: -23.474 flat angles C4'-P-C4' energy: -29.910 flat angles P-C4'-P energy: -17.497 tors. eta vs tors. theta energy: -49.913 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: 240 Temperature: 1.300000 Total energy: -521.183963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.183963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.825208 (E_RNA) where: Base-Base interactions energy: -372.797 where: short stacking energy: -142.017 Base-Backbone interact. energy: -0.000 local terms energy: -149.028094 where: bonds (distance) C4'-P energy: -23.193 bonds (distance) P-C4' energy: -25.695 flat angles C4'-P-C4' energy: -31.745 flat angles P-C4'-P energy: -20.574 tors. eta vs tors. theta energy: -47.821 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -523.091839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.091839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.369569 (E_RNA) where: Base-Base interactions energy: -381.198 where: short stacking energy: -139.326 Base-Backbone interact. energy: -0.057 local terms energy: -142.114411 where: bonds (distance) C4'-P energy: -20.254 bonds (distance) P-C4' energy: -21.767 flat angles C4'-P-C4' energy: -28.415 flat angles P-C4'-P energy: -26.006 tors. eta vs tors. theta energy: -45.672 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: 1, replica: 10 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -592.379771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.379771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.542100 (E_RNA) where: Base-Base interactions energy: -429.370 where: short stacking energy: -165.167 Base-Backbone interact. energy: -0.003 local terms energy: -163.169571 where: bonds (distance) C4'-P energy: -30.259 bonds (distance) P-C4' energy: -31.861 flat angles C4'-P-C4' energy: -32.250 flat angles P-C4'-P energy: -20.035 tors. eta vs tors. theta energy: -48.763 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: 4 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -585.072204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.072204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.300657 (E_RNA) where: Base-Base interactions energy: -426.442 where: short stacking energy: -161.550 Base-Backbone interact. energy: -0.238 local terms energy: -158.620127 where: bonds (distance) C4'-P energy: -23.927 bonds (distance) P-C4' energy: -29.063 flat angles C4'-P-C4' energy: -31.779 flat angles P-C4'-P energy: -23.565 tors. eta vs tors. theta energy: -50.287 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -578.705949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.705949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.209883 (E_RNA) where: Base-Base interactions energy: -416.863 where: short stacking energy: -159.758 Base-Backbone interact. energy: -0.001 local terms energy: -162.345546 where: bonds (distance) C4'-P energy: -27.855 bonds (distance) P-C4' energy: -28.523 flat angles C4'-P-C4' energy: -32.595 flat angles P-C4'-P energy: -23.693 tors. eta vs tors. theta energy: -49.680 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: 1 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -575.956244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.956244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.095972 (E_RNA) where: Base-Base interactions energy: -409.043 where: short stacking energy: -153.083 Base-Backbone interact. energy: -0.043 local terms energy: -167.009922 where: bonds (distance) C4'-P energy: -31.249 bonds (distance) P-C4' energy: -32.410 flat angles C4'-P-C4' energy: -29.974 flat angles P-C4'-P energy: -26.211 tors. eta vs tors. theta energy: -47.166 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: 5, replica: 3 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -566.540467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.540467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.700338 (E_RNA) where: Base-Base interactions energy: -410.012 where: short stacking energy: -153.673 Base-Backbone interact. energy: -0.002 local terms energy: -157.145464 where: bonds (distance) C4'-P energy: -27.660 bonds (distance) P-C4' energy: -27.811 flat angles C4'-P-C4' energy: -28.114 flat angles P-C4'-P energy: -24.955 tors. eta vs tors. theta energy: -48.606 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.459 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -555.458942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.458942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.765092 (E_RNA) where: Base-Base interactions energy: -400.686 where: short stacking energy: -147.286 Base-Backbone interact. energy: -0.001 local terms energy: -155.077369 where: bonds (distance) C4'-P energy: -27.628 bonds (distance) P-C4' energy: -25.743 flat angles C4'-P-C4' energy: -28.325 flat angles P-C4'-P energy: -24.006 tors. eta vs tors. theta energy: -49.376 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: 7, replica: 7 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -550.370150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.370150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.701723 (E_RNA) where: Base-Base interactions energy: -404.500 where: short stacking energy: -151.530 Base-Backbone interact. energy: -0.015 local terms energy: -146.186871 where: bonds (distance) C4'-P energy: -21.122 bonds (distance) P-C4' energy: -26.374 flat angles C4'-P-C4' energy: -31.112 flat angles P-C4'-P energy: -23.195 tors. eta vs tors. theta energy: -44.383 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: 9 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -528.203369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.203369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.225299 (E_RNA) where: Base-Base interactions energy: -394.626 where: short stacking energy: -148.308 Base-Backbone interact. energy: -0.108 local terms energy: -133.490908 where: bonds (distance) C4'-P energy: -13.612 bonds (distance) P-C4' energy: -24.330 flat angles C4'-P-C4' energy: -25.694 flat angles P-C4'-P energy: -23.646 tors. eta vs tors. theta energy: -46.209 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: 9, replica: 5 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -523.926757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.926757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.535739 (E_RNA) where: Base-Base interactions energy: -390.742 where: short stacking energy: -145.632 Base-Backbone interact. energy: -0.241 local terms energy: -133.552673 where: bonds (distance) C4'-P energy: -17.862 bonds (distance) P-C4' energy: -22.071 flat angles C4'-P-C4' energy: -27.038 flat angles P-C4'-P energy: -20.011 tors. eta vs tors. theta energy: -46.571 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: 10, replica: 6 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -511.441518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.441518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.813540 (E_RNA) where: Base-Base interactions energy: -375.735 where: short stacking energy: -136.540 Base-Backbone interact. energy: -0.106 local terms energy: -135.972208 where: bonds (distance) C4'-P energy: -27.604 bonds (distance) P-C4' energy: -28.826 flat angles C4'-P-C4' energy: -15.266 flat angles P-C4'-P energy: -18.650 tors. eta vs tors. theta energy: -45.626 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -589.812544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.812544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.947322 (E_RNA) where: Base-Base interactions energy: -423.764 where: short stacking energy: -161.726 Base-Backbone interact. energy: -0.002 local terms energy: -166.180790 where: bonds (distance) C4'-P energy: -28.081 bonds (distance) P-C4' energy: -29.054 flat angles C4'-P-C4' energy: -33.561 flat angles P-C4'-P energy: -25.088 tors. eta vs tors. theta energy: -50.397 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -583.518808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.518808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.895301 (E_RNA) where: Base-Base interactions energy: -418.073 where: short stacking energy: -160.253 Base-Backbone interact. energy: -0.027 local terms energy: -165.795269 where: bonds (distance) C4'-P energy: -29.431 bonds (distance) P-C4' energy: -32.257 flat angles C4'-P-C4' energy: -28.258 flat angles P-C4'-P energy: -24.914 tors. eta vs tors. theta energy: -50.936 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: 3, replica: 2 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -584.112455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.112455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.662110 (E_RNA) where: Base-Base interactions energy: -421.285 where: short stacking energy: -164.767 Base-Backbone interact. energy: -0.002 local terms energy: -163.375526 where: bonds (distance) C4'-P energy: -28.196 bonds (distance) P-C4' energy: -30.725 flat angles C4'-P-C4' energy: -30.619 flat angles P-C4'-P energy: -25.343 tors. eta vs tors. theta energy: -48.492 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: 4, replica: 1 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -577.666670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.666670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.844543 (E_RNA) where: Base-Base interactions energy: -413.836 where: short stacking energy: -153.438 Base-Backbone interact. energy: -0.002 local terms energy: -164.006150 where: bonds (distance) C4'-P energy: -25.927 bonds (distance) P-C4' energy: -31.179 flat angles C4'-P-C4' energy: -33.098 flat angles P-C4'-P energy: -22.569 tors. eta vs tors. theta energy: -51.233 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: 3 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -567.919240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.919240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.651449 (E_RNA) where: Base-Base interactions energy: -417.782 where: short stacking energy: -163.753 Base-Backbone interact. energy: -0.002 local terms energy: -151.992393 where: bonds (distance) C4'-P energy: -21.913 bonds (distance) P-C4' energy: -25.025 flat angles C4'-P-C4' energy: -33.877 flat angles P-C4'-P energy: -21.868 tors. eta vs tors. theta energy: -49.309 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.125 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -559.242866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.242866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.389193 (E_RNA) where: Base-Base interactions energy: -407.094 where: short stacking energy: -153.882 Base-Backbone interact. energy: -0.001 local terms energy: -152.294379 where: bonds (distance) C4'-P energy: -26.442 bonds (distance) P-C4' energy: -18.323 flat angles C4'-P-C4' energy: -32.787 flat angles P-C4'-P energy: -24.878 tors. eta vs tors. theta energy: -49.865 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: 9 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -539.640173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.640173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.132827 (E_RNA) where: Base-Base interactions energy: -397.157 where: short stacking energy: -146.886 Base-Backbone interact. energy: -0.221 local terms energy: -142.754973 where: bonds (distance) C4'-P energy: -20.604 bonds (distance) P-C4' energy: -21.281 flat angles C4'-P-C4' energy: -30.484 flat angles P-C4'-P energy: -19.922 tors. eta vs tors. theta energy: -50.464 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -553.639687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.639687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.888133 (E_RNA) where: Base-Base interactions energy: -402.212 where: short stacking energy: -152.887 Base-Backbone interact. energy: -0.124 local terms energy: -151.551853 where: bonds (distance) C4'-P energy: -28.498 bonds (distance) P-C4' energy: -26.821 flat angles C4'-P-C4' energy: -27.092 flat angles P-C4'-P energy: -21.293 tors. eta vs tors. theta energy: -47.847 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: 5 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -511.423268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.423268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.725730 (E_RNA) where: Base-Base interactions energy: -374.769 where: short stacking energy: -135.519 Base-Backbone interact. energy: -0.005 local terms energy: -136.951161 where: bonds (distance) C4'-P energy: -24.944 bonds (distance) P-C4' energy: -21.370 flat angles C4'-P-C4' energy: -24.753 flat angles P-C4'-P energy: -21.153 tors. eta vs tors. theta energy: -44.732 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: 6 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -498.964798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.964798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.386592 (E_RNA) where: Base-Base interactions energy: -377.253 where: short stacking energy: -141.952 Base-Backbone interact. energy: -0.049 local terms energy: -122.084547 where: bonds (distance) C4'-P energy: -18.253 bonds (distance) P-C4' energy: -21.681 flat angles C4'-P-C4' energy: -21.837 flat angles P-C4'-P energy: -16.843 tors. eta vs tors. theta energy: -43.471 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -599.243888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.243888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.458520 (E_RNA) where: Base-Base interactions energy: -435.882 where: short stacking energy: -168.135 Base-Backbone interact. energy: -0.009 local terms energy: -163.567569 where: bonds (distance) C4'-P energy: -27.721 bonds (distance) P-C4' energy: -30.814 flat angles C4'-P-C4' energy: -31.773 flat angles P-C4'-P energy: -23.194 tors. eta vs tors. theta energy: -50.064 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: 2 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -588.918519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.918519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.072463 (E_RNA) where: Base-Base interactions energy: -424.449 where: short stacking energy: -161.480 Base-Backbone interact. energy: -0.001 local terms energy: -164.743691 where: bonds (distance) C4'-P energy: -25.264 bonds (distance) P-C4' energy: -29.074 flat angles C4'-P-C4' energy: -32.846 flat angles P-C4'-P energy: -27.759 tors. eta vs tors. theta energy: -49.801 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -577.235108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.235108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.748022 (E_RNA) where: Base-Base interactions energy: -419.150 where: short stacking energy: -162.673 Base-Backbone interact. energy: -0.280 local terms energy: -158.318172 where: bonds (distance) C4'-P energy: -18.523 bonds (distance) P-C4' energy: -31.326 flat angles C4'-P-C4' energy: -32.328 flat angles P-C4'-P energy: -25.665 tors. eta vs tors. theta energy: -50.476 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: 4, replica: 3 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -572.283524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.283524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.478674 (E_RNA) where: Base-Base interactions energy: -414.353 where: short stacking energy: -158.087 Base-Backbone interact. energy: -0.005 local terms energy: -159.710964 where: bonds (distance) C4'-P energy: -27.076 bonds (distance) P-C4' energy: -30.661 flat angles C4'-P-C4' energy: -30.356 flat angles P-C4'-P energy: -22.789 tors. eta vs tors. theta energy: -48.830 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.591 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -572.233093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.233093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.608127 (E_RNA) where: Base-Base interactions energy: -412.883 where: short stacking energy: -162.058 Base-Backbone interact. energy: -0.024 local terms energy: -159.701569 where: bonds (distance) C4'-P energy: -28.658 bonds (distance) P-C4' energy: -27.402 flat angles C4'-P-C4' energy: -31.987 flat angles P-C4'-P energy: -20.355 tors. eta vs tors. theta energy: -51.300 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -543.612125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.612125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.158381 (E_RNA) where: Base-Base interactions energy: -396.551 where: short stacking energy: -145.275 Base-Backbone interact. energy: -0.005 local terms energy: -147.602022 where: bonds (distance) C4'-P energy: -25.963 bonds (distance) P-C4' energy: -27.319 flat angles C4'-P-C4' energy: -26.135 flat angles P-C4'-P energy: -20.128 tors. eta vs tors. theta energy: -48.057 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: 243 Temperature: 1.200000 Total energy: -548.798752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.798752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.844465 (E_RNA) where: Base-Base interactions energy: -404.810 where: short stacking energy: -152.736 Base-Backbone interact. energy: -0.005 local terms energy: -144.872362 where: bonds (distance) C4'-P energy: -16.475 bonds (distance) P-C4' energy: -25.916 flat angles C4'-P-C4' energy: -29.340 flat angles P-C4'-P energy: -23.663 tors. eta vs tors. theta energy: -49.479 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.843 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -528.170839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.170839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.555851 (E_RNA) where: Base-Base interactions energy: -390.422 where: short stacking energy: -149.136 Base-Backbone interact. energy: -0.015 local terms energy: -138.118651 where: bonds (distance) C4'-P energy: -20.833 bonds (distance) P-C4' energy: -21.156 flat angles C4'-P-C4' energy: -26.245 flat angles P-C4'-P energy: -20.126 tors. eta vs tors. theta energy: -49.757 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: 7 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -531.926825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.926825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.637168 (E_RNA) where: Base-Base interactions energy: -397.831 where: short stacking energy: -157.549 Base-Backbone interact. energy: -0.001 local terms energy: -137.202328 where: bonds (distance) C4'-P energy: -17.591 bonds (distance) P-C4' energy: -21.421 flat angles C4'-P-C4' energy: -28.291 flat angles P-C4'-P energy: -20.912 tors. eta vs tors. theta energy: -48.987 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.398 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -493.719862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.719862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.201690 (E_RNA) where: Base-Base interactions energy: -377.207 where: short stacking energy: -143.801 Base-Backbone interact. energy: -0.207 local terms energy: -117.208703 where: bonds (distance) C4'-P energy: -4.455 bonds (distance) P-C4' energy: -26.104 flat angles C4'-P-C4' energy: -22.412 flat angles P-C4'-P energy: -19.385 tors. eta vs tors. theta energy: -44.854 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.420 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -601.302043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.302043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.496219 (E_RNA) where: Base-Base interactions energy: -436.605 where: short stacking energy: -164.858 Base-Backbone interact. energy: -0.000 local terms energy: -166.887513 where: bonds (distance) C4'-P energy: -23.078 bonds (distance) P-C4' energy: -33.433 flat angles C4'-P-C4' energy: -36.346 flat angles P-C4'-P energy: -25.093 tors. eta vs tors. theta energy: -48.938 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.996 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -590.625136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.625136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.216590 (E_RNA) where: Base-Base interactions energy: -425.090 where: short stacking energy: -165.212 Base-Backbone interact. energy: -0.001 local terms energy: -166.349923 where: bonds (distance) C4'-P energy: -29.815 bonds (distance) P-C4' energy: -27.536 flat angles C4'-P-C4' energy: -31.142 flat angles P-C4'-P energy: -27.809 tors. eta vs tors. theta energy: -50.049 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.224 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -588.207812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.207812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.478656 (E_RNA) where: Base-Base interactions energy: -428.022 where: short stacking energy: -164.312 Base-Backbone interact. energy: -0.001 local terms energy: -161.222233 where: bonds (distance) C4'-P energy: -23.666 bonds (distance) P-C4' energy: -30.422 flat angles C4'-P-C4' energy: -34.722 flat angles P-C4'-P energy: -21.559 tors. eta vs tors. theta energy: -50.853 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.767 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -577.788629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.788629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.985773 (E_RNA) where: Base-Base interactions energy: -416.082 where: short stacking energy: -158.597 Base-Backbone interact. energy: 0.830 local terms energy: -162.733400 where: bonds (distance) C4'-P energy: -31.491 bonds (distance) P-C4' energy: -24.219 flat angles C4'-P-C4' energy: -32.873 flat angles P-C4'-P energy: -23.364 tors. eta vs tors. theta energy: -50.786 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: 244 Temperature: 1.100000 Total energy: -572.362035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.362035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.925712 (E_RNA) where: Base-Base interactions energy: -420.385 where: short stacking energy: -161.203 Base-Backbone interact. energy: -0.041 local terms energy: -152.499572 where: bonds (distance) C4'-P energy: -27.803 bonds (distance) P-C4' energy: -19.358 flat angles C4'-P-C4' energy: -33.480 flat angles P-C4'-P energy: -21.578 tors. eta vs tors. theta energy: -50.281 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: 6, replica: 9 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -546.408900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.408900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.752225 (E_RNA) where: Base-Base interactions energy: -390.182 where: short stacking energy: -147.127 Base-Backbone interact. energy: 2.133 local terms energy: -158.703119 where: bonds (distance) C4'-P energy: -27.251 bonds (distance) P-C4' energy: -33.069 flat angles C4'-P-C4' energy: -30.007 flat angles P-C4'-P energy: -23.161 tors. eta vs tors. theta energy: -45.215 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: 8 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -547.741487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.741487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.185475 (E_RNA) where: Base-Base interactions energy: -394.913 where: short stacking energy: -147.375 Base-Backbone interact. energy: -0.043 local terms energy: -153.230142 where: bonds (distance) C4'-P energy: -19.877 bonds (distance) P-C4' energy: -26.966 flat angles C4'-P-C4' energy: -33.523 flat angles P-C4'-P energy: -22.900 tors. eta vs tors. theta energy: -49.965 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: 5 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -534.808285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.808285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.167023 (E_RNA) where: Base-Base interactions energy: -393.457 where: short stacking energy: -151.508 Base-Backbone interact. energy: -0.001 local terms energy: -144.708900 where: bonds (distance) C4'-P energy: -19.801 bonds (distance) P-C4' energy: -26.495 flat angles C4'-P-C4' energy: -27.635 flat angles P-C4'-P energy: -22.883 tors. eta vs tors. theta energy: -47.895 Dist. restrs. and SS energy: 3.359 (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: 6 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -506.665353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.665353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.059168 (E_RNA) where: Base-Base interactions energy: -384.107 where: short stacking energy: -143.658 Base-Backbone interact. energy: -0.001 local terms energy: -122.951219 where: bonds (distance) C4'-P energy: -18.260 bonds (distance) P-C4' energy: -11.608 flat angles C4'-P-C4' energy: -26.519 flat angles P-C4'-P energy: -22.804 tors. eta vs tors. theta energy: -43.760 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: 7 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -541.319150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.319150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.443396 (E_RNA) where: Base-Base interactions energy: -398.567 where: short stacking energy: -154.057 Base-Backbone interact. energy: -0.126 local terms energy: -142.750751 where: bonds (distance) C4'-P energy: -23.861 bonds (distance) P-C4' energy: -24.890 flat angles C4'-P-C4' energy: -21.990 flat angles P-C4'-P energy: -22.983 tors. eta vs tors. theta energy: -49.026 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: 1, replica: 2 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -591.006530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.006530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.125423 (E_RNA) where: Base-Base interactions energy: -433.405 where: short stacking energy: -165.177 Base-Backbone interact. energy: -0.000 local terms energy: -157.719886 where: bonds (distance) C4'-P energy: -27.390 bonds (distance) P-C4' energy: -22.556 flat angles C4'-P-C4' energy: -31.937 flat angles P-C4'-P energy: -24.428 tors. eta vs tors. theta energy: -51.408 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: 3 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -591.840184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.840184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.178891 (E_RNA) where: Base-Base interactions energy: -428.896 where: short stacking energy: -163.532 Base-Backbone interact. energy: -0.006 local terms energy: -165.125367 where: bonds (distance) C4'-P energy: -31.694 bonds (distance) P-C4' energy: -29.130 flat angles C4'-P-C4' energy: -31.852 flat angles P-C4'-P energy: -22.474 tors. eta vs tors. theta energy: -49.975 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.848 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -575.829101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.829101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.291475 (E_RNA) where: Base-Base interactions energy: -415.313 where: short stacking energy: -158.003 Base-Backbone interact. energy: -0.001 local terms energy: -161.334572 where: bonds (distance) C4'-P energy: -30.619 bonds (distance) P-C4' energy: -27.153 flat angles C4'-P-C4' energy: -31.273 flat angles P-C4'-P energy: -19.352 tors. eta vs tors. theta energy: -52.937 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.357 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -580.787910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.787910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.831889 (E_RNA) where: Base-Base interactions energy: -424.126 where: short stacking energy: -162.148 Base-Backbone interact. energy: -0.001 local terms energy: -156.704866 where: bonds (distance) C4'-P energy: -28.479 bonds (distance) P-C4' energy: -28.373 flat angles C4'-P-C4' energy: -28.003 flat angles P-C4'-P energy: -23.749 tors. eta vs tors. theta energy: -48.101 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: 10 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -563.526306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.526306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.743917 (E_RNA) where: Base-Base interactions energy: -420.965 where: short stacking energy: -158.164 Base-Backbone interact. energy: -0.001 local terms energy: -142.777629 where: bonds (distance) C4'-P energy: -22.064 bonds (distance) P-C4' energy: -25.888 flat angles C4'-P-C4' energy: -27.100 flat angles P-C4'-P energy: -17.897 tors. eta vs tors. theta energy: -49.828 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: 8 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -553.684210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.684210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.208197 (E_RNA) where: Base-Base interactions energy: -406.790 where: short stacking energy: -150.638 Base-Backbone interact. energy: -0.001 local terms energy: -147.417572 where: bonds (distance) C4'-P energy: -17.692 bonds (distance) P-C4' energy: -26.446 flat angles C4'-P-C4' energy: -30.315 flat angles P-C4'-P energy: -23.248 tors. eta vs tors. theta energy: -49.717 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: 9 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -534.058019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.058019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.317001 (E_RNA) where: Base-Base interactions energy: -395.255 where: short stacking energy: -145.499 Base-Backbone interact. energy: -0.013 local terms energy: -139.975356 where: bonds (distance) C4'-P energy: -28.043 bonds (distance) P-C4' energy: -20.700 flat angles C4'-P-C4' energy: -27.622 flat angles P-C4'-P energy: -15.104 tors. eta vs tors. theta energy: -48.506 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.927 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -541.115370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.115370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.568679 (E_RNA) where: Base-Base interactions energy: -412.827 where: short stacking energy: -154.070 Base-Backbone interact. energy: -0.050 local terms energy: -128.691302 where: bonds (distance) C4'-P energy: -16.302 bonds (distance) P-C4' energy: -23.986 flat angles C4'-P-C4' energy: -23.016 flat angles P-C4'-P energy: -18.443 tors. eta vs tors. theta energy: -46.944 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: 5 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -533.179887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.179887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.940829 (E_RNA) where: Base-Base interactions energy: -386.443 where: short stacking energy: -150.781 Base-Backbone interact. energy: -0.005 local terms energy: -147.493037 where: bonds (distance) C4'-P energy: -24.308 bonds (distance) P-C4' energy: -28.536 flat angles C4'-P-C4' energy: -28.603 flat angles P-C4'-P energy: -15.903 tors. eta vs tors. theta energy: -50.143 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -541.778202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.778202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.901547 (E_RNA) where: Base-Base interactions energy: -401.165 where: short stacking energy: -147.526 Base-Backbone interact. energy: -0.006 local terms energy: -141.748335 where: bonds (distance) C4'-P energy: -23.801 bonds (distance) P-C4' energy: -24.562 flat angles C4'-P-C4' energy: -23.595 flat angles P-C4'-P energy: -20.793 tors. eta vs tors. theta energy: -48.997 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.018 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -592.161414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.161414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.371712 (E_RNA) where: Base-Base interactions energy: -424.347 where: short stacking energy: -166.191 Base-Backbone interact. energy: -0.002 local terms energy: -168.023553 where: bonds (distance) C4'-P energy: -30.204 bonds (distance) P-C4' energy: -29.985 flat angles C4'-P-C4' energy: -32.429 flat angles P-C4'-P energy: -23.472 tors. eta vs tors. theta energy: -51.934 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: 2 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -581.136828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.136828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.555271 (E_RNA) where: Base-Base interactions energy: -425.869 where: short stacking energy: -160.923 Base-Backbone interact. energy: -0.003 local terms energy: -155.682558 where: bonds (distance) C4'-P energy: -26.480 bonds (distance) P-C4' energy: -28.328 flat angles C4'-P-C4' energy: -28.386 flat angles P-C4'-P energy: -20.910 tors. eta vs tors. theta energy: -51.579 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -576.267946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.267946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.520840 (E_RNA) where: Base-Base interactions energy: -424.409 where: short stacking energy: -168.750 Base-Backbone interact. energy: -0.001 local terms energy: -152.110645 where: bonds (distance) C4'-P energy: -21.632 bonds (distance) P-C4' energy: -26.496 flat angles C4'-P-C4' energy: -27.235 flat angles P-C4'-P energy: -25.246 tors. eta vs tors. theta energy: -51.502 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: 1 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -581.422849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.422849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.723094 (E_RNA) where: Base-Base interactions energy: -418.758 where: short stacking energy: -162.747 Base-Backbone interact. energy: -0.041 local terms energy: -162.923861 where: bonds (distance) C4'-P energy: -32.213 bonds (distance) P-C4' energy: -27.171 flat angles C4'-P-C4' energy: -30.286 flat angles P-C4'-P energy: -23.057 tors. eta vs tors. theta energy: -50.197 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: 246 Temperature: 1.100000 Total energy: -556.588246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.588246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.768382 (E_RNA) where: Base-Base interactions energy: -414.535 where: short stacking energy: -158.065 Base-Backbone interact. energy: -0.004 local terms energy: -142.229643 where: bonds (distance) C4'-P energy: -25.152 bonds (distance) P-C4' energy: -16.796 flat angles C4'-P-C4' energy: -32.305 flat angles P-C4'-P energy: -20.229 tors. eta vs tors. theta energy: -47.747 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -561.235813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.235813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.816484 (E_RNA) where: Base-Base interactions energy: -409.401 where: short stacking energy: -156.468 Base-Backbone interact. energy: -0.006 local terms energy: -152.409116 where: bonds (distance) C4'-P energy: -30.102 bonds (distance) P-C4' energy: -21.784 flat angles C4'-P-C4' energy: -29.704 flat angles P-C4'-P energy: -20.900 tors. eta vs tors. theta energy: -49.919 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: 7, replica: 6 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -530.269606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.269606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.088033 (E_RNA) where: Base-Base interactions energy: -394.526 where: short stacking energy: -150.002 Base-Backbone interact. energy: -0.097 local terms energy: -136.465654 where: bonds (distance) C4'-P energy: -24.316 bonds (distance) P-C4' energy: -23.975 flat angles C4'-P-C4' energy: -24.419 flat angles P-C4'-P energy: -20.183 tors. eta vs tors. theta energy: -43.573 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -543.660543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.660543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.900099 (E_RNA) where: Base-Base interactions energy: -393.739 where: short stacking energy: -146.541 Base-Backbone interact. energy: -0.037 local terms energy: -150.442781 where: bonds (distance) C4'-P energy: -22.219 bonds (distance) P-C4' energy: -27.990 flat angles C4'-P-C4' energy: -29.600 flat angles P-C4'-P energy: -20.320 tors. eta vs tors. theta energy: -50.314 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.319 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -545.235535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.235535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.410077 (E_RNA) where: Base-Base interactions energy: -398.552 where: short stacking energy: -145.917 Base-Backbone interact. energy: -0.001 local terms energy: -147.575189 where: bonds (distance) C4'-P energy: -19.395 bonds (distance) P-C4' energy: -27.871 flat angles C4'-P-C4' energy: -31.608 flat angles P-C4'-P energy: -19.600 tors. eta vs tors. theta energy: -49.101 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.718 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -535.084958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.084958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.358122 (E_RNA) where: Base-Base interactions energy: -394.737 where: short stacking energy: -148.266 Base-Backbone interact. energy: -0.005 local terms energy: -140.615531 where: bonds (distance) C4'-P energy: -12.026 bonds (distance) P-C4' energy: -28.044 flat angles C4'-P-C4' energy: -30.372 flat angles P-C4'-P energy: -20.721 tors. eta vs tors. theta energy: -49.453 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -594.844207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.844207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.985184 (E_RNA) where: Base-Base interactions energy: -427.989 where: short stacking energy: -160.154 Base-Backbone interact. energy: -0.006 local terms energy: -167.071244 where: bonds (distance) C4'-P energy: -30.727 bonds (distance) P-C4' energy: -30.973 flat angles C4'-P-C4' energy: -31.900 flat angles P-C4'-P energy: -23.710 tors. eta vs tors. theta energy: -49.761 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -587.530076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.530076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.758448 (E_RNA) where: Base-Base interactions energy: -421.119 where: short stacking energy: -158.159 Base-Backbone interact. energy: -0.001 local terms energy: -166.954129 where: bonds (distance) C4'-P energy: -29.886 bonds (distance) P-C4' energy: -29.543 flat angles C4'-P-C4' energy: -30.672 flat angles P-C4'-P energy: -27.744 tors. eta vs tors. theta energy: -49.109 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.316 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -584.787732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.787732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.930850 (E_RNA) where: Base-Base interactions energy: -425.087 where: short stacking energy: -161.204 Base-Backbone interact. energy: -0.011 local terms energy: -159.832655 where: bonds (distance) C4'-P energy: -23.397 bonds (distance) P-C4' energy: -30.300 flat angles C4'-P-C4' energy: -33.026 flat angles P-C4'-P energy: -23.716 tors. eta vs tors. theta energy: -49.393 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: 1 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -584.226914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.226914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.375001 (E_RNA) where: Base-Base interactions energy: -418.878 where: short stacking energy: -159.702 Base-Backbone interact. energy: -0.000 local terms energy: -165.496663 where: bonds (distance) C4'-P energy: -31.698 bonds (distance) P-C4' energy: -29.733 flat angles C4'-P-C4' energy: -30.982 flat angles P-C4'-P energy: -24.505 tors. eta vs tors. theta energy: -48.579 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: 5, replica: 8 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -568.069514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.069514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.401256 (E_RNA) where: Base-Base interactions energy: -401.575 where: short stacking energy: -151.493 Base-Backbone interact. energy: -0.008 local terms energy: -166.849072 where: bonds (distance) C4'-P energy: -24.799 bonds (distance) P-C4' energy: -29.178 flat angles C4'-P-C4' energy: -34.667 flat angles P-C4'-P energy: -27.861 tors. eta vs tors. theta energy: -50.344 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -567.561906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.561906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.808508 (E_RNA) where: Base-Base interactions energy: -410.160 where: short stacking energy: -156.501 Base-Backbone interact. energy: -0.000 local terms energy: -157.647881 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -26.562 flat angles C4'-P-C4' energy: -31.713 flat angles P-C4'-P energy: -23.495 tors. eta vs tors. theta energy: -51.287 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -558.703193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.703193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.014214 (E_RNA) where: Base-Base interactions energy: -415.720 where: short stacking energy: -163.631 Base-Backbone interact. energy: -0.001 local terms energy: -143.292660 where: bonds (distance) C4'-P energy: -23.817 bonds (distance) P-C4' energy: -20.705 flat angles C4'-P-C4' energy: -23.663 flat angles P-C4'-P energy: -24.987 tors. eta vs tors. theta energy: -50.122 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: 7 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -538.745190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.745190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.047355 (E_RNA) where: Base-Base interactions energy: -394.385 where: short stacking energy: -150.196 Base-Backbone interact. energy: -0.585 local terms energy: -144.077309 where: bonds (distance) C4'-P energy: -27.609 bonds (distance) P-C4' energy: -18.885 flat angles C4'-P-C4' energy: -30.430 flat angles P-C4'-P energy: -17.248 tors. eta vs tors. theta energy: -49.905 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: 247 Temperature: 1.300000 Total energy: -525.199184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.199184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.808922 (E_RNA) where: Base-Base interactions energy: -391.076 where: short stacking energy: -148.241 Base-Backbone interact. energy: -0.017 local terms energy: -135.974211 where: bonds (distance) C4'-P energy: -13.914 bonds (distance) P-C4' energy: -28.084 flat angles C4'-P-C4' energy: -25.792 flat angles P-C4'-P energy: -20.987 tors. eta vs tors. theta energy: -47.198 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.258 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -530.439236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.439236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.118614 (E_RNA) where: Base-Base interactions energy: -391.635 where: short stacking energy: -147.995 Base-Backbone interact. energy: -0.070 local terms energy: -139.521114 where: bonds (distance) C4'-P energy: -17.655 bonds (distance) P-C4' energy: -26.491 flat angles C4'-P-C4' energy: -27.425 flat angles P-C4'-P energy: -19.579 tors. eta vs tors. theta energy: -48.371 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -588.691214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.691214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.780508 (E_RNA) where: Base-Base interactions energy: -420.058 where: short stacking energy: -161.168 Base-Backbone interact. energy: -0.000 local terms energy: -168.722432 where: bonds (distance) C4'-P energy: -28.459 bonds (distance) P-C4' energy: -30.491 flat angles C4'-P-C4' energy: -31.111 flat angles P-C4'-P energy: -26.119 tors. eta vs tors. theta energy: -52.542 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: 3 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -577.997488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.997488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.266438 (E_RNA) where: Base-Base interactions energy: -424.106 where: short stacking energy: -159.223 Base-Backbone interact. energy: -0.013 local terms energy: -154.147309 where: bonds (distance) C4'-P energy: -26.831 bonds (distance) P-C4' energy: -26.925 flat angles C4'-P-C4' energy: -28.023 flat angles P-C4'-P energy: -22.937 tors. eta vs tors. theta energy: -49.432 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -576.503927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.503927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.672872 (E_RNA) where: Base-Base interactions energy: -427.784 where: short stacking energy: -165.553 Base-Backbone interact. energy: -0.005 local terms energy: -148.884167 where: bonds (distance) C4'-P energy: -22.235 bonds (distance) P-C4' energy: -26.148 flat angles C4'-P-C4' energy: -31.961 flat angles P-C4'-P energy: -19.349 tors. eta vs tors. theta energy: -49.192 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: 1 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -580.672088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.672088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.981752 (E_RNA) where: Base-Base interactions energy: -420.086 where: short stacking energy: -166.245 Base-Backbone interact. energy: -0.000 local terms energy: -160.895537 where: bonds (distance) C4'-P energy: -30.467 bonds (distance) P-C4' energy: -24.853 flat angles C4'-P-C4' energy: -32.680 flat angles P-C4'-P energy: -23.101 tors. eta vs tors. theta energy: -49.795 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: 5, replica: 8 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -567.642879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.642879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.132241 (E_RNA) where: Base-Base interactions energy: -413.688 where: short stacking energy: -161.332 Base-Backbone interact. energy: -0.001 local terms energy: -154.515785 where: bonds (distance) C4'-P energy: -21.407 bonds (distance) P-C4' energy: -32.302 flat angles C4'-P-C4' energy: -28.811 flat angles P-C4'-P energy: -20.554 tors. eta vs tors. theta energy: -51.441 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -561.676703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.676703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.117615 (E_RNA) where: Base-Base interactions energy: -408.531 where: short stacking energy: -156.022 Base-Backbone interact. energy: -0.001 local terms energy: -153.585232 where: bonds (distance) C4'-P energy: -18.450 bonds (distance) P-C4' energy: -27.017 flat angles C4'-P-C4' energy: -32.017 flat angles P-C4'-P energy: -24.835 tors. eta vs tors. theta energy: -51.266 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -542.366614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.366614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.602394 (E_RNA) where: Base-Base interactions energy: -403.843 where: short stacking energy: -150.849 Base-Backbone interact. energy: -0.064 local terms energy: -138.695318 where: bonds (distance) C4'-P energy: -15.289 bonds (distance) P-C4' energy: -24.647 flat angles C4'-P-C4' energy: -31.800 flat angles P-C4'-P energy: -17.275 tors. eta vs tors. theta energy: -49.684 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: 7 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -546.590112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.590112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.751512 (E_RNA) where: Base-Base interactions energy: -395.098 where: short stacking energy: -146.381 Base-Backbone interact. energy: -0.009 local terms energy: -151.644950 where: bonds (distance) C4'-P energy: -27.882 bonds (distance) P-C4' energy: -25.347 flat angles C4'-P-C4' energy: -27.485 flat angles P-C4'-P energy: -21.305 tors. eta vs tors. theta energy: -49.626 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -548.899891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.899891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.174181 (E_RNA) where: Base-Base interactions energy: -397.857 where: short stacking energy: -153.662 Base-Backbone interact. energy: -0.001 local terms energy: -151.315924 where: bonds (distance) C4'-P energy: -22.888 bonds (distance) P-C4' energy: -27.814 flat angles C4'-P-C4' energy: -25.211 flat angles P-C4'-P energy: -26.568 tors. eta vs tors. theta energy: -48.834 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: 9 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -532.767335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.767335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.441177 (E_RNA) where: Base-Base interactions energy: -388.505 where: short stacking energy: -149.171 Base-Backbone interact. energy: -0.002 local terms energy: -145.851871 where: bonds (distance) C4'-P energy: -19.920 bonds (distance) P-C4' energy: -24.903 flat angles C4'-P-C4' energy: -30.685 flat angles P-C4'-P energy: -22.112 tors. eta vs tors. theta energy: -48.231 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.918 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -592.261057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.261057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.293581 (E_RNA) where: Base-Base interactions energy: -424.882 where: short stacking energy: -165.322 Base-Backbone interact. energy: -0.000 local terms energy: -167.411876 where: bonds (distance) C4'-P energy: -24.707 bonds (distance) P-C4' energy: -29.149 flat angles C4'-P-C4' energy: -34.783 flat angles P-C4'-P energy: -27.264 tors. eta vs tors. theta energy: -51.510 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -596.522762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.522762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.788756 (E_RNA) where: Base-Base interactions energy: -429.406 where: short stacking energy: -166.031 Base-Backbone interact. energy: -0.002 local terms energy: -167.380792 where: bonds (distance) C4'-P energy: -27.001 bonds (distance) P-C4' energy: -30.758 flat angles C4'-P-C4' energy: -28.785 flat angles P-C4'-P energy: -28.362 tors. eta vs tors. theta energy: -52.475 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -577.285341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.285341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.561324 (E_RNA) where: Base-Base interactions energy: -417.025 where: short stacking energy: -160.650 Base-Backbone interact. energy: -0.001 local terms energy: -161.227854 where: bonds (distance) C4'-P energy: -21.010 bonds (distance) P-C4' energy: -30.706 flat angles C4'-P-C4' energy: -32.675 flat angles P-C4'-P energy: -27.007 tors. eta vs tors. theta energy: -49.830 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.692 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -567.712869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.712869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.598187 (E_RNA) where: Base-Base interactions energy: -419.880 where: short stacking energy: -164.179 Base-Backbone interact. energy: -0.811 local terms energy: -147.908042 where: bonds (distance) C4'-P energy: -20.707 bonds (distance) P-C4' energy: -26.053 flat angles C4'-P-C4' energy: -32.055 flat angles P-C4'-P energy: -18.671 tors. eta vs tors. theta energy: -50.422 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: 5, replica: 1 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -560.937896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.937896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.566076 (E_RNA) where: Base-Base interactions energy: -408.725 where: short stacking energy: -157.930 Base-Backbone interact. energy: -0.247 local terms energy: -152.594442 where: bonds (distance) C4'-P energy: -25.924 bonds (distance) P-C4' energy: -21.371 flat angles C4'-P-C4' energy: -34.151 flat angles P-C4'-P energy: -21.871 tors. eta vs tors. theta energy: -49.277 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: 6 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -557.015608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.015608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.350520 (E_RNA) where: Base-Base interactions energy: -403.169 where: short stacking energy: -146.280 Base-Backbone interact. energy: -0.003 local terms energy: -154.178727 where: bonds (distance) C4'-P energy: -28.105 bonds (distance) P-C4' energy: -26.381 flat angles C4'-P-C4' energy: -30.437 flat angles P-C4'-P energy: -21.990 tors. eta vs tors. theta energy: -47.265 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -568.898032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.898032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.432490 (E_RNA) where: Base-Base interactions energy: -420.770 where: short stacking energy: -161.988 Base-Backbone interact. energy: -0.005 local terms energy: -148.657131 where: bonds (distance) C4'-P energy: -16.040 bonds (distance) P-C4' energy: -29.106 flat angles C4'-P-C4' energy: -31.393 flat angles P-C4'-P energy: -21.296 tors. eta vs tors. theta energy: -50.823 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: 249 Temperature: 1.250000 Total energy: -536.948249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.948249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.732753 (E_RNA) where: Base-Base interactions energy: -400.108 where: short stacking energy: -154.308 Base-Backbone interact. energy: -0.710 local terms energy: -136.915480 where: bonds (distance) C4'-P energy: -20.095 bonds (distance) P-C4' energy: -24.631 flat angles C4'-P-C4' energy: -26.281 flat angles P-C4'-P energy: -16.832 tors. eta vs tors. theta energy: -49.077 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -542.382877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.382877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.116338 (E_RNA) where: Base-Base interactions energy: -400.295 where: short stacking energy: -155.464 Base-Backbone interact. energy: -0.001 local terms energy: -142.819953 where: bonds (distance) C4'-P energy: -27.822 bonds (distance) P-C4' energy: -21.071 flat angles C4'-P-C4' energy: -29.206 flat angles P-C4'-P energy: -17.767 tors. eta vs tors. theta energy: -46.954 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: 9 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -526.612178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.612178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.749616 (E_RNA) where: Base-Base interactions energy: -389.964 where: short stacking energy: -140.894 Base-Backbone interact. energy: -0.012 local terms energy: -136.883912 where: bonds (distance) C4'-P energy: -23.720 bonds (distance) P-C4' energy: -16.191 flat angles C4'-P-C4' energy: -25.917 flat angles P-C4'-P energy: -19.846 tors. eta vs tors. theta energy: -51.209 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -589.141976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.141976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.408731 (E_RNA) where: Base-Base interactions energy: -420.928 where: short stacking energy: -160.112 Base-Backbone interact. energy: -0.001 local terms energy: -168.765671 where: bonds (distance) C4'-P energy: -24.179 bonds (distance) P-C4' energy: -32.788 flat angles C4'-P-C4' energy: -35.354 flat angles P-C4'-P energy: -25.830 tors. eta vs tors. theta energy: -50.615 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -587.286161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.286161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.591024 (E_RNA) where: Base-Base interactions energy: -420.257 where: short stacking energy: -156.429 Base-Backbone interact. energy: -0.002 local terms energy: -167.332062 where: bonds (distance) C4'-P energy: -28.413 bonds (distance) P-C4' energy: -31.245 flat angles C4'-P-C4' energy: -33.166 flat angles P-C4'-P energy: -24.360 tors. eta vs tors. theta energy: -50.149 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: 8 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -577.303855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.303855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.721982 (E_RNA) where: Base-Base interactions energy: -417.408 where: short stacking energy: -159.301 Base-Backbone interact. energy: -0.001 local terms energy: -160.313041 where: bonds (distance) C4'-P energy: -29.161 bonds (distance) P-C4' energy: -29.056 flat angles C4'-P-C4' energy: -29.211 flat angles P-C4'-P energy: -25.213 tors. eta vs tors. theta energy: -47.671 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: 2 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -579.003389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.003389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.234508 (E_RNA) where: Base-Base interactions energy: -418.166 where: short stacking energy: -161.985 Base-Backbone interact. energy: -0.000 local terms energy: -161.067966 where: bonds (distance) C4'-P energy: -25.717 bonds (distance) P-C4' energy: -31.160 flat angles C4'-P-C4' energy: -28.406 flat angles P-C4'-P energy: -25.867 tors. eta vs tors. theta energy: -49.917 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: 1 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -565.338855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.338855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.518539 (E_RNA) where: Base-Base interactions energy: -407.560 where: short stacking energy: -156.656 Base-Backbone interact. energy: -0.018 local terms energy: -157.941247 where: bonds (distance) C4'-P energy: -28.330 bonds (distance) P-C4' energy: -28.611 flat angles C4'-P-C4' energy: -27.241 flat angles P-C4'-P energy: -24.372 tors. eta vs tors. theta energy: -49.386 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -566.300989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.300989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.570636 (E_RNA) where: Base-Base interactions energy: -417.195 where: short stacking energy: -157.276 Base-Backbone interact. energy: -0.005 local terms energy: -149.370667 where: bonds (distance) C4'-P energy: -20.940 bonds (distance) P-C4' energy: -26.655 flat angles C4'-P-C4' energy: -31.209 flat angles P-C4'-P energy: -22.601 tors. eta vs tors. theta energy: -47.966 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -556.243638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.243638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.755429 (E_RNA) where: Base-Base interactions energy: -413.222 where: short stacking energy: -155.313 Base-Backbone interact. energy: -0.001 local terms energy: -143.532795 where: bonds (distance) C4'-P energy: -23.441 bonds (distance) P-C4' energy: -20.081 flat angles C4'-P-C4' energy: -27.452 flat angles P-C4'-P energy: -22.162 tors. eta vs tors. theta energy: -50.397 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: 250 Temperature: 1.250000 Total energy: -544.845533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.845533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.164212 (E_RNA) where: Base-Base interactions energy: -405.218 where: short stacking energy: -155.297 Base-Backbone interact. energy: -0.001 local terms energy: -139.945156 where: bonds (distance) C4'-P energy: -18.988 bonds (distance) P-C4' energy: -23.147 flat angles C4'-P-C4' energy: -31.631 flat angles P-C4'-P energy: -17.914 tors. eta vs tors. theta energy: -48.265 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -539.618482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.618482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.155020 (E_RNA) where: Base-Base interactions energy: -393.798 where: short stacking energy: -145.378 Base-Backbone interact. energy: -0.021 local terms energy: -149.580189 where: bonds (distance) C4'-P energy: -23.057 bonds (distance) P-C4' energy: -28.540 flat angles C4'-P-C4' energy: -30.775 flat angles P-C4'-P energy: -18.695 tors. eta vs tors. theta energy: -48.514 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.244 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -538.436073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.436073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.923180 (E_RNA) where: Base-Base interactions energy: -391.170 where: short stacking energy: -145.305 Base-Backbone interact. energy: -0.001 local terms energy: -147.753077 where: bonds (distance) C4'-P energy: -20.530 bonds (distance) P-C4' energy: -22.702 flat angles C4'-P-C4' energy: -31.686 flat angles P-C4'-P energy: -23.538 tors. eta vs tors. theta energy: -49.298 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: 1, replica: 4 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -597.932321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.932321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.259294 (E_RNA) where: Base-Base interactions energy: -432.294 where: short stacking energy: -164.840 Base-Backbone interact. energy: -0.001 local terms energy: -165.964825 where: bonds (distance) C4'-P energy: -28.385 bonds (distance) P-C4' energy: -30.280 flat angles C4'-P-C4' energy: -33.375 flat angles P-C4'-P energy: -25.740 tors. eta vs tors. theta energy: -48.185 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: 2, replica: 3 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -592.203771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.203771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.397643 (E_RNA) where: Base-Base interactions energy: -429.351 where: short stacking energy: -164.811 Base-Backbone interact. energy: -0.002 local terms energy: -163.271676 where: bonds (distance) C4'-P energy: -26.694 bonds (distance) P-C4' energy: -28.919 flat angles C4'-P-C4' energy: -31.167 flat angles P-C4'-P energy: -25.062 tors. eta vs tors. theta energy: -51.429 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.227 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -585.060935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.060935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.482862 (E_RNA) where: Base-Base interactions energy: -419.681 where: short stacking energy: -157.685 Base-Backbone interact. energy: -0.000 local terms energy: -165.801885 where: bonds (distance) C4'-P energy: -29.514 bonds (distance) P-C4' energy: -32.085 flat angles C4'-P-C4' energy: -31.492 flat angles P-C4'-P energy: -21.677 tors. eta vs tors. theta energy: -51.035 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: 4, replica: 1 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -561.317114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.317114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.511383 (E_RNA) where: Base-Base interactions energy: -419.223 where: short stacking energy: -162.388 Base-Backbone interact. energy: -0.001 local terms energy: -143.283766 where: bonds (distance) C4'-P energy: -13.403 bonds (distance) P-C4' energy: -25.985 flat angles C4'-P-C4' energy: -31.874 flat angles P-C4'-P energy: -22.702 tors. eta vs tors. theta energy: -49.320 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.997 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -572.393590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.393590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.691910 (E_RNA) where: Base-Base interactions energy: -419.950 where: short stacking energy: -159.400 Base-Backbone interact. energy: -0.001 local terms energy: -152.741286 where: bonds (distance) C4'-P energy: -23.718 bonds (distance) P-C4' energy: -22.511 flat angles C4'-P-C4' energy: -33.038 flat angles P-C4'-P energy: -24.591 tors. eta vs tors. theta energy: -48.884 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: 6 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -562.391155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.391155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.320572 (E_RNA) where: Base-Base interactions energy: -418.328 where: short stacking energy: -159.824 Base-Backbone interact. energy: -0.128 local terms energy: -145.250141 where: bonds (distance) C4'-P energy: -28.099 bonds (distance) P-C4' energy: -14.583 flat angles C4'-P-C4' energy: -29.651 flat angles P-C4'-P energy: -25.439 tors. eta vs tors. theta energy: -47.478 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.385 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -555.253065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.253065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.628520 (E_RNA) where: Base-Base interactions energy: -405.306 where: short stacking energy: -152.536 Base-Backbone interact. energy: -0.043 local terms energy: -150.279116 where: bonds (distance) C4'-P energy: -23.958 bonds (distance) P-C4' energy: -27.814 flat angles C4'-P-C4' energy: -31.896 flat angles P-C4'-P energy: -18.296 tors. eta vs tors. theta energy: -48.316 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: 9 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -541.504372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.504372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.823996 (E_RNA) where: Base-Base interactions energy: -405.306 where: short stacking energy: -155.802 Base-Backbone interact. energy: -0.002 local terms energy: -137.590824 where: bonds (distance) C4'-P energy: -14.321 bonds (distance) P-C4' energy: -23.640 flat angles C4'-P-C4' energy: -29.571 flat angles P-C4'-P energy: -21.897 tors. eta vs tors. theta energy: -48.163 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.075 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -541.751080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.751080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.785441 (E_RNA) where: Base-Base interactions energy: -399.922 where: short stacking energy: -153.071 Base-Backbone interact. energy: -0.171 local terms energy: -141.692174 where: bonds (distance) C4'-P energy: -24.851 bonds (distance) P-C4' energy: -27.806 flat angles C4'-P-C4' energy: -27.254 flat angles P-C4'-P energy: -15.207 tors. eta vs tors. theta energy: -46.574 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -516.411526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.411526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.028625 (E_RNA) where: Base-Base interactions energy: -384.313 where: short stacking energy: -143.404 Base-Backbone interact. energy: -0.077 local terms energy: -132.639191 where: bonds (distance) C4'-P energy: -25.903 bonds (distance) P-C4' energy: -29.000 flat angles C4'-P-C4' energy: -15.394 flat angles P-C4'-P energy: -17.151 tors. eta vs tors. theta energy: -45.191 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -589.008180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.008180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.280399 (E_RNA) where: Base-Base interactions energy: -423.893 where: short stacking energy: -161.075 Base-Backbone interact. energy: -0.003 local terms energy: -165.384653 where: bonds (distance) C4'-P energy: -25.619 bonds (distance) P-C4' energy: -29.043 flat angles C4'-P-C4' energy: -34.032 flat angles P-C4'-P energy: -25.694 tors. eta vs tors. theta energy: -50.996 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -584.418037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.418037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.503023 (E_RNA) where: Base-Base interactions energy: -422.802 where: short stacking energy: -163.317 Base-Backbone interact. energy: -0.213 local terms energy: -161.488116 where: bonds (distance) C4'-P energy: -23.211 bonds (distance) P-C4' energy: -27.847 flat angles C4'-P-C4' energy: -33.450 flat angles P-C4'-P energy: -28.629 tors. eta vs tors. theta energy: -48.350 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: 1 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -571.183723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.183723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.371451 (E_RNA) where: Base-Base interactions energy: -415.323 where: short stacking energy: -157.278 Base-Backbone interact. energy: -0.002 local terms energy: -156.045757 where: bonds (distance) C4'-P energy: -27.717 bonds (distance) P-C4' energy: -22.998 flat angles C4'-P-C4' energy: -32.093 flat angles P-C4'-P energy: -23.714 tors. eta vs tors. theta energy: -49.523 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: 252 Temperature: 1.050000 Total energy: -584.211942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.211942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.341294 (E_RNA) where: Base-Base interactions energy: -423.781 where: short stacking energy: -165.206 Base-Backbone interact. energy: -0.001 local terms energy: -160.560126 where: bonds (distance) C4'-P energy: -21.834 bonds (distance) P-C4' energy: -30.296 flat angles C4'-P-C4' energy: -33.383 flat angles P-C4'-P energy: -24.742 tors. eta vs tors. theta energy: -50.305 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: 2 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -565.615912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.615912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.887823 (E_RNA) where: Base-Base interactions energy: -414.234 where: short stacking energy: -156.861 Base-Backbone interact. energy: -0.001 local terms energy: -151.652903 where: bonds (distance) C4'-P energy: -24.231 bonds (distance) P-C4' energy: -22.698 flat angles C4'-P-C4' energy: -31.693 flat angles P-C4'-P energy: -21.349 tors. eta vs tors. theta energy: -51.681 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: 6 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -559.295687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.295687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.630373 (E_RNA) where: Base-Base interactions energy: -409.363 where: short stacking energy: -158.699 Base-Backbone interact. energy: -0.003 local terms energy: -150.264642 where: bonds (distance) C4'-P energy: -23.124 bonds (distance) P-C4' energy: -25.466 flat angles C4'-P-C4' energy: -29.289 flat angles P-C4'-P energy: -22.655 tors. eta vs tors. theta energy: -49.731 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -542.637964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.637964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.346577 (E_RNA) where: Base-Base interactions energy: -396.020 where: short stacking energy: -149.477 Base-Backbone interact. energy: -0.006 local terms energy: -147.320351 where: bonds (distance) C4'-P energy: -28.221 bonds (distance) P-C4' energy: -21.119 flat angles C4'-P-C4' energy: -27.746 flat angles P-C4'-P energy: -22.239 tors. eta vs tors. theta energy: -47.996 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -538.729549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.729549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.000189 (E_RNA) where: Base-Base interactions energy: -406.147 where: short stacking energy: -153.070 Base-Backbone interact. energy: -0.010 local terms energy: -132.895239 where: bonds (distance) C4'-P energy: -20.241 bonds (distance) P-C4' energy: -22.584 flat angles C4'-P-C4' energy: -24.599 flat angles P-C4'-P energy: -19.800 tors. eta vs tors. theta energy: -45.672 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -527.848792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.848792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.071860 (E_RNA) where: Base-Base interactions energy: -396.237 where: short stacking energy: -141.584 Base-Backbone interact. energy: -0.002 local terms energy: -131.833309 where: bonds (distance) C4'-P energy: -16.346 bonds (distance) P-C4' energy: -19.012 flat angles C4'-P-C4' energy: -29.265 flat angles P-C4'-P energy: -20.674 tors. eta vs tors. theta energy: -46.536 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: 10, replica: 10 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -514.963271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.963271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.666594 (E_RNA) where: Base-Base interactions energy: -381.214 where: short stacking energy: -137.992 Base-Backbone interact. energy: -0.012 local terms energy: -134.440802 where: bonds (distance) C4'-P energy: -14.247 bonds (distance) P-C4' energy: -27.591 flat angles C4'-P-C4' energy: -29.358 flat angles P-C4'-P energy: -17.841 tors. eta vs tors. theta energy: -45.404 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: 1, replica: 3 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -591.489878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.489878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.746804 (E_RNA) where: Base-Base interactions energy: -428.926 where: short stacking energy: -162.949 Base-Backbone interact. energy: -0.005 local terms energy: -162.815930 where: bonds (distance) C4'-P energy: -23.673 bonds (distance) P-C4' energy: -30.706 flat angles C4'-P-C4' energy: -34.461 flat angles P-C4'-P energy: -23.850 tors. eta vs tors. theta energy: -50.126 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -587.199487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.199487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.530324 (E_RNA) where: Base-Base interactions energy: -428.276 where: short stacking energy: -167.064 Base-Backbone interact. energy: -0.280 local terms energy: -158.974160 where: bonds (distance) C4'-P energy: -22.748 bonds (distance) P-C4' energy: -29.108 flat angles C4'-P-C4' energy: -32.608 flat angles P-C4'-P energy: -25.062 tors. eta vs tors. theta energy: -49.447 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: 1 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -571.903400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.903400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.055562 (E_RNA) where: Base-Base interactions energy: -414.556 where: short stacking energy: -152.654 Base-Backbone interact. energy: -0.001 local terms energy: -157.498454 where: bonds (distance) C4'-P energy: -23.878 bonds (distance) P-C4' energy: -29.700 flat angles C4'-P-C4' energy: -32.149 flat angles P-C4'-P energy: -21.375 tors. eta vs tors. theta energy: -50.396 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: 2 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -571.121239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.121239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.454135 (E_RNA) where: Base-Base interactions energy: -419.372 where: short stacking energy: -159.618 Base-Backbone interact. energy: -0.003 local terms energy: -152.079178 where: bonds (distance) C4'-P energy: -25.033 bonds (distance) P-C4' energy: -28.712 flat angles C4'-P-C4' energy: -26.614 flat angles P-C4'-P energy: -22.964 tors. eta vs tors. theta energy: -48.756 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: 8 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -569.750538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.750538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.132152 (E_RNA) where: Base-Base interactions energy: -413.731 where: short stacking energy: -159.267 Base-Backbone interact. energy: -0.291 local terms energy: -156.110401 where: bonds (distance) C4'-P energy: -27.063 bonds (distance) P-C4' energy: -29.781 flat angles C4'-P-C4' energy: -30.516 flat angles P-C4'-P energy: -21.093 tors. eta vs tors. theta energy: -47.658 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -566.232497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.232497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.810102 (E_RNA) where: Base-Base interactions energy: -412.204 where: short stacking energy: -165.224 Base-Backbone interact. energy: -0.001 local terms energy: -154.605196 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -26.030 flat angles C4'-P-C4' energy: -34.415 flat angles P-C4'-P energy: -18.827 tors. eta vs tors. theta energy: -48.668 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -552.448010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.448010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.560843 (E_RNA) where: Base-Base interactions energy: -408.958 where: short stacking energy: -155.245 Base-Backbone interact. energy: -0.001 local terms energy: -143.601567 where: bonds (distance) C4'-P energy: -19.987 bonds (distance) P-C4' energy: -25.971 flat angles C4'-P-C4' energy: -27.618 flat angles P-C4'-P energy: -24.838 tors. eta vs tors. theta energy: -45.187 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: 8, replica: 7 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -548.898003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.898003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.160384 (E_RNA) where: Base-Base interactions energy: -405.296 where: short stacking energy: -154.515 Base-Backbone interact. energy: -0.002 local terms energy: -143.862388 where: bonds (distance) C4'-P energy: -21.011 bonds (distance) P-C4' energy: -22.542 flat angles C4'-P-C4' energy: -31.708 flat angles P-C4'-P energy: -22.842 tors. eta vs tors. theta energy: -45.760 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -525.190791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.190791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.332279 (E_RNA) where: Base-Base interactions energy: -392.547 where: short stacking energy: -145.093 Base-Backbone interact. energy: -0.013 local terms energy: -132.771831 where: bonds (distance) C4'-P energy: -18.203 bonds (distance) P-C4' energy: -21.728 flat angles C4'-P-C4' energy: -29.727 flat angles P-C4'-P energy: -13.465 tors. eta vs tors. theta energy: -49.649 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: 10, replica: 10 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -523.721292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.721292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.183648 (E_RNA) where: Base-Base interactions energy: -392.363 where: short stacking energy: -152.557 Base-Backbone interact. energy: -0.002 local terms energy: -131.818949 where: bonds (distance) C4'-P energy: -19.949 bonds (distance) P-C4' energy: -22.192 flat angles C4'-P-C4' energy: -23.745 flat angles P-C4'-P energy: -20.481 tors. eta vs tors. theta energy: -45.453 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: 4 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -589.886569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.886569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.089613 (E_RNA) where: Base-Base interactions energy: -425.400 where: short stacking energy: -163.235 Base-Backbone interact. energy: -0.001 local terms energy: -164.689264 where: bonds (distance) C4'-P energy: -29.856 bonds (distance) P-C4' energy: -28.169 flat angles C4'-P-C4' energy: -30.265 flat angles P-C4'-P energy: -25.993 tors. eta vs tors. theta energy: -50.406 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: 254 Temperature: 0.950000 Total energy: -587.370346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.370346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.590825 (E_RNA) where: Base-Base interactions energy: -422.432 where: short stacking energy: -163.604 Base-Backbone interact. energy: -0.008 local terms energy: -165.198100 where: bonds (distance) C4'-P energy: -30.852 bonds (distance) P-C4' energy: -28.328 flat angles C4'-P-C4' energy: -32.458 flat angles P-C4'-P energy: -23.076 tors. eta vs tors. theta energy: -50.485 Dist. restrs. and SS energy: 0.220 (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: 1 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -565.507195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.507195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.680579 (E_RNA) where: Base-Base interactions energy: -416.020 where: short stacking energy: -164.431 Base-Backbone interact. energy: -0.001 local terms energy: -149.659551 where: bonds (distance) C4'-P energy: -24.823 bonds (distance) P-C4' energy: -23.005 flat angles C4'-P-C4' energy: -33.051 flat angles P-C4'-P energy: -20.600 tors. eta vs tors. theta energy: -48.180 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: 2 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -569.298598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.298598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.594713 (E_RNA) where: Base-Base interactions energy: -413.151 where: short stacking energy: -158.387 Base-Backbone interact. energy: -0.004 local terms energy: -156.440298 where: bonds (distance) C4'-P energy: -25.217 bonds (distance) P-C4' energy: -27.742 flat angles C4'-P-C4' energy: -32.931 flat angles P-C4'-P energy: -21.575 tors. eta vs tors. theta energy: -48.975 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -572.078268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.078268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.302833 (E_RNA) where: Base-Base interactions energy: -416.184 where: short stacking energy: -157.407 Base-Backbone interact. energy: -0.000 local terms energy: -156.118218 where: bonds (distance) C4'-P energy: -20.347 bonds (distance) P-C4' energy: -28.234 flat angles C4'-P-C4' energy: -30.344 flat angles P-C4'-P energy: -25.354 tors. eta vs tors. theta energy: -51.839 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: 9 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -558.480352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.480352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.836715 (E_RNA) where: Base-Base interactions energy: -419.787 where: short stacking energy: -156.836 Base-Backbone interact. energy: -0.002 local terms energy: -139.047256 where: bonds (distance) C4'-P energy: -20.532 bonds (distance) P-C4' energy: -17.666 flat angles C4'-P-C4' energy: -30.027 flat angles P-C4'-P energy: -20.988 tors. eta vs tors. theta energy: -49.834 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: 7 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -552.759707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.759707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.129075 (E_RNA) where: Base-Base interactions energy: -399.073 where: short stacking energy: -152.737 Base-Backbone interact. energy: -0.005 local terms energy: -154.051706 where: bonds (distance) C4'-P energy: -17.082 bonds (distance) P-C4' energy: -26.962 flat angles C4'-P-C4' energy: -33.437 flat angles P-C4'-P energy: -25.327 tors. eta vs tors. theta energy: -51.244 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -554.963754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.963754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.268710 (E_RNA) where: Base-Base interactions energy: -406.035 where: short stacking energy: -155.564 Base-Backbone interact. energy: -0.006 local terms energy: -149.227473 where: bonds (distance) C4'-P energy: -18.956 bonds (distance) P-C4' energy: -24.776 flat angles C4'-P-C4' energy: -31.774 flat angles P-C4'-P energy: -23.371 tors. eta vs tors. theta energy: -50.350 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: 5 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -532.331163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.331163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.106111 (E_RNA) where: Base-Base interactions energy: -398.424 where: short stacking energy: -146.354 Base-Backbone interact. energy: 1.043 local terms energy: -135.725112 where: bonds (distance) C4'-P energy: -23.324 bonds (distance) P-C4' energy: -22.123 flat angles C4'-P-C4' energy: -22.659 flat angles P-C4'-P energy: -18.017 tors. eta vs tors. theta energy: -49.601 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: 10 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -522.540295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.540295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.805290 (E_RNA) where: Base-Base interactions energy: -391.129 where: short stacking energy: -144.317 Base-Backbone interact. energy: -0.575 local terms energy: -131.101230 where: bonds (distance) C4'-P energy: -20.563 bonds (distance) P-C4' energy: -16.392 flat angles C4'-P-C4' energy: -28.960 flat angles P-C4'-P energy: -17.000 tors. eta vs tors. theta energy: -48.187 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: 4 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -593.002522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.002522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.333232 (E_RNA) where: Base-Base interactions energy: -424.976 where: short stacking energy: -164.096 Base-Backbone interact. energy: -0.280 local terms energy: -168.077411 where: bonds (distance) C4'-P energy: -26.815 bonds (distance) P-C4' energy: -30.103 flat angles C4'-P-C4' energy: -34.571 flat angles P-C4'-P energy: -24.716 tors. eta vs tors. theta energy: -51.873 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: 3 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -581.198843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.198843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.618926 (E_RNA) where: Base-Base interactions energy: -426.008 where: short stacking energy: -164.687 Base-Backbone interact. energy: -0.004 local terms energy: -155.997586 where: bonds (distance) C4'-P energy: -26.720 bonds (distance) P-C4' energy: -27.991 flat angles C4'-P-C4' energy: -33.048 flat angles P-C4'-P energy: -16.322 tors. eta vs tors. theta energy: -51.918 Dist. restrs. and SS energy: 0.420 (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: 1 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -568.593282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.593282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.237383 (E_RNA) where: Base-Base interactions energy: -417.866 where: short stacking energy: -159.442 Base-Backbone interact. energy: -0.045 local terms energy: -151.326026 where: bonds (distance) C4'-P energy: -27.434 bonds (distance) P-C4' energy: -21.966 flat angles C4'-P-C4' energy: -31.461 flat angles P-C4'-P energy: -20.931 tors. eta vs tors. theta energy: -49.534 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -573.411676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.411676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.586485 (E_RNA) where: Base-Base interactions energy: -420.049 where: short stacking energy: -159.605 Base-Backbone interact. energy: -0.001 local terms energy: -153.537024 where: bonds (distance) C4'-P energy: -22.913 bonds (distance) P-C4' energy: -24.012 flat angles C4'-P-C4' energy: -32.484 flat angles P-C4'-P energy: -24.473 tors. eta vs tors. theta energy: -49.655 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: 5, replica: 2 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -563.514673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.514673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.644718 (E_RNA) where: Base-Base interactions energy: -410.454 where: short stacking energy: -154.534 Base-Backbone interact. energy: -0.045 local terms energy: -153.555923 where: bonds (distance) C4'-P energy: -25.215 bonds (distance) P-C4' energy: -26.785 flat angles C4'-P-C4' energy: -31.110 flat angles P-C4'-P energy: -20.483 tors. eta vs tors. theta energy: -49.962 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.410 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -558.696949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.696949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.161723 (E_RNA) where: Base-Base interactions energy: -407.976 where: short stacking energy: -161.260 Base-Backbone interact. energy: -0.011 local terms energy: -151.174278 where: bonds (distance) C4'-P energy: -24.872 bonds (distance) P-C4' energy: -25.738 flat angles C4'-P-C4' energy: -28.546 flat angles P-C4'-P energy: -23.359 tors. eta vs tors. theta energy: -48.659 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: 7, replica: 7 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -554.500317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.500317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.695495 (E_RNA) where: Base-Base interactions energy: -401.788 where: short stacking energy: -156.026 Base-Backbone interact. energy: -0.640 local terms energy: -152.266964 where: bonds (distance) C4'-P energy: -24.484 bonds (distance) P-C4' energy: -31.262 flat angles C4'-P-C4' energy: -30.861 flat angles P-C4'-P energy: -17.032 tors. eta vs tors. theta energy: -48.629 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: 5 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -549.367505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.367505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.130505 (E_RNA) where: Base-Base interactions energy: -400.229 where: short stacking energy: -156.121 Base-Backbone interact. energy: -0.010 local terms energy: -150.275567 where: bonds (distance) C4'-P energy: -27.925 bonds (distance) P-C4' energy: -19.586 flat angles C4'-P-C4' energy: -30.639 flat angles P-C4'-P energy: -24.790 tors. eta vs tors. theta energy: -47.336 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.384 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -532.162132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.162132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.793417 (E_RNA) where: Base-Base interactions energy: -393.319 where: short stacking energy: -145.828 Base-Backbone interact. energy: -0.003 local terms energy: -139.472243 where: bonds (distance) C4'-P energy: -23.195 bonds (distance) P-C4' energy: -21.769 flat angles C4'-P-C4' energy: -28.618 flat angles P-C4'-P energy: -19.319 tors. eta vs tors. theta energy: -46.571 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: 10 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -533.391616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.391616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.743302 (E_RNA) where: Base-Base interactions energy: -399.156 where: short stacking energy: -145.651 Base-Backbone interact. energy: -0.001 local terms energy: -134.586904 where: bonds (distance) C4'-P energy: -17.976 bonds (distance) P-C4' energy: -18.459 flat angles C4'-P-C4' energy: -28.287 flat angles P-C4'-P energy: -21.381 tors. eta vs tors. theta energy: -48.484 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: 3 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -586.859115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.859115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.269958 (E_RNA) where: Base-Base interactions energy: -422.556 where: short stacking energy: -159.698 Base-Backbone interact. energy: -0.001 local terms energy: -164.712689 where: bonds (distance) C4'-P energy: -30.186 bonds (distance) P-C4' energy: -28.122 flat angles C4'-P-C4' energy: -34.135 flat angles P-C4'-P energy: -24.161 tors. eta vs tors. theta energy: -48.109 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: 2, replica: 4 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -595.183002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.183002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.453704 (E_RNA) where: Base-Base interactions energy: -428.865 where: short stacking energy: -164.385 Base-Backbone interact. energy: -0.007 local terms energy: -166.582285 where: bonds (distance) C4'-P energy: -30.434 bonds (distance) P-C4' energy: -30.292 flat angles C4'-P-C4' energy: -32.414 flat angles P-C4'-P energy: -23.848 tors. eta vs tors. theta energy: -49.594 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: 1 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -576.051625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.051625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.867448 (E_RNA) where: Base-Base interactions energy: -422.591 where: short stacking energy: -166.420 Base-Backbone interact. energy: -0.163 local terms energy: -154.113772 where: bonds (distance) C4'-P energy: -17.426 bonds (distance) P-C4' energy: -27.596 flat angles C4'-P-C4' energy: -31.914 flat angles P-C4'-P energy: -27.864 tors. eta vs tors. theta energy: -49.313 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -571.059974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.059974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.648238 (E_RNA) where: Base-Base interactions energy: -409.870 where: short stacking energy: -154.217 Base-Backbone interact. energy: -0.289 local terms energy: -161.489271 where: bonds (distance) C4'-P energy: -30.200 bonds (distance) P-C4' energy: -25.924 flat angles C4'-P-C4' energy: -30.400 flat angles P-C4'-P energy: -24.866 tors. eta vs tors. theta energy: -50.099 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -558.857097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.857097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.034279 (E_RNA) where: Base-Base interactions energy: -409.429 where: short stacking energy: -154.209 Base-Backbone interact. energy: -0.011 local terms energy: -149.594061 where: bonds (distance) C4'-P energy: -28.039 bonds (distance) P-C4' energy: -22.459 flat angles C4'-P-C4' energy: -25.531 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -50.145 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: 6, replica: 2 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -548.481036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.481036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.859388 (E_RNA) where: Base-Base interactions energy: -400.546 where: short stacking energy: -152.253 Base-Backbone interact. energy: -0.005 local terms energy: -148.308709 where: bonds (distance) C4'-P energy: -18.291 bonds (distance) P-C4' energy: -28.079 flat angles C4'-P-C4' energy: -27.503 flat angles P-C4'-P energy: -25.714 tors. eta vs tors. theta energy: -48.723 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -549.380392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.380392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.331155 (E_RNA) where: Base-Base interactions energy: -405.622 where: short stacking energy: -157.866 Base-Backbone interact. energy: -0.003 local terms energy: -144.706880 where: bonds (distance) C4'-P energy: -28.542 bonds (distance) P-C4' energy: -22.378 flat angles C4'-P-C4' energy: -27.134 flat angles P-C4'-P energy: -18.260 tors. eta vs tors. theta energy: -48.393 Dist. restrs. and SS energy: 0.951 (S_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: 256 Temperature: 1.250000 Total energy: -550.543623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.543623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.737228 (E_RNA) where: Base-Base interactions energy: -402.579 where: short stacking energy: -149.885 Base-Backbone interact. energy: 1.158 local terms energy: -149.316396 where: bonds (distance) C4'-P energy: -27.067 bonds (distance) P-C4' energy: -24.878 flat angles C4'-P-C4' energy: -29.835 flat angles P-C4'-P energy: -18.967 tors. eta vs tors. theta energy: -48.570 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -547.516206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.516206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.201869 (E_RNA) where: Base-Base interactions energy: -396.748 where: short stacking energy: -148.467 Base-Backbone interact. energy: -0.011 local terms energy: -151.442032 where: bonds (distance) C4'-P energy: -22.580 bonds (distance) P-C4' energy: -29.109 flat angles C4'-P-C4' energy: -28.381 flat angles P-C4'-P energy: -21.586 tors. eta vs tors. theta energy: -49.785 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: 6 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -542.951112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.951112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.148728 (E_RNA) where: Base-Base interactions energy: -406.315 where: short stacking energy: -154.869 Base-Backbone interact. energy: -0.002 local terms energy: -136.832531 where: bonds (distance) C4'-P energy: -19.187 bonds (distance) P-C4' energy: -19.587 flat angles C4'-P-C4' energy: -24.812 flat angles P-C4'-P energy: -23.768 tors. eta vs tors. theta energy: -49.479 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: 1, replica: 3 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -583.685500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.685500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.747980 (E_RNA) where: Base-Base interactions energy: -423.218 where: short stacking energy: -159.651 Base-Backbone interact. energy: -0.004 local terms energy: -160.526350 where: bonds (distance) C4'-P energy: -25.312 bonds (distance) P-C4' energy: -26.834 flat angles C4'-P-C4' energy: -34.236 flat angles P-C4'-P energy: -22.666 tors. eta vs tors. theta energy: -51.479 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -593.430633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.430633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.526981 (E_RNA) where: Base-Base interactions energy: -429.876 where: short stacking energy: -163.742 Base-Backbone interact. energy: -0.005 local terms energy: -163.645798 where: bonds (distance) C4'-P energy: -27.097 bonds (distance) P-C4' energy: -26.358 flat angles C4'-P-C4' energy: -33.020 flat angles P-C4'-P energy: -26.397 tors. eta vs tors. theta energy: -50.774 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: 1 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -574.262871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.262871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.787743 (E_RNA) where: Base-Base interactions energy: -420.240 where: short stacking energy: -164.720 Base-Backbone interact. energy: -0.239 local terms energy: -154.308676 where: bonds (distance) C4'-P energy: -27.733 bonds (distance) P-C4' energy: -24.513 flat angles C4'-P-C4' energy: -28.115 flat angles P-C4'-P energy: -22.382 tors. eta vs tors. theta energy: -51.567 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: 4, replica: 9 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -567.612790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.612790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.836611 (E_RNA) where: Base-Base interactions energy: -410.150 where: short stacking energy: -152.618 Base-Backbone interact. energy: 0.183 local terms energy: -157.869613 where: bonds (distance) C4'-P energy: -24.596 bonds (distance) P-C4' energy: -31.068 flat angles C4'-P-C4' energy: -29.456 flat angles P-C4'-P energy: -23.965 tors. eta vs tors. theta energy: -48.784 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: 8 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -562.125099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.125099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.334649 (E_RNA) where: Base-Base interactions energy: -405.388 where: short stacking energy: -150.027 Base-Backbone interact. energy: -0.010 local terms energy: -156.936859 where: bonds (distance) C4'-P energy: -26.873 bonds (distance) P-C4' energy: -23.183 flat angles C4'-P-C4' energy: -32.198 flat angles P-C4'-P energy: -24.909 tors. eta vs tors. theta energy: -49.775 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: 5 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -553.943729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.943729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.282710 (E_RNA) where: Base-Base interactions energy: -400.546 where: short stacking energy: -155.310 Base-Backbone interact. energy: -0.006 local terms energy: -153.730355 where: bonds (distance) C4'-P energy: -24.678 bonds (distance) P-C4' energy: -26.967 flat angles C4'-P-C4' energy: -32.018 flat angles P-C4'-P energy: -20.639 tors. eta vs tors. theta energy: -49.428 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: 2 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -554.500567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.500567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.925138 (E_RNA) where: Base-Base interactions energy: -404.915 where: short stacking energy: -153.464 Base-Backbone interact. energy: -0.005 local terms energy: -152.738492 where: bonds (distance) C4'-P energy: -23.168 bonds (distance) P-C4' energy: -25.280 flat angles C4'-P-C4' energy: -30.411 flat angles P-C4'-P energy: -25.170 tors. eta vs tors. theta energy: -48.710 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.734 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -547.525063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.525063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.130177 (E_RNA) where: Base-Base interactions energy: -395.687 where: short stacking energy: -151.850 Base-Backbone interact. energy: -0.001 local terms energy: -152.442960 where: bonds (distance) C4'-P energy: -25.080 bonds (distance) P-C4' energy: -23.305 flat angles C4'-P-C4' energy: -30.809 flat angles P-C4'-P energy: -25.553 tors. eta vs tors. theta energy: -47.696 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: 9, replica: 7 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -536.252685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.252685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.590116 (E_RNA) where: Base-Base interactions energy: -403.266 where: short stacking energy: -151.460 Base-Backbone interact. energy: -0.181 local terms energy: -133.143000 where: bonds (distance) C4'-P energy: -14.327 bonds (distance) P-C4' energy: -17.039 flat angles C4'-P-C4' energy: -33.880 flat angles P-C4'-P energy: -19.746 tors. eta vs tors. theta energy: -48.152 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -530.268285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.268285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.117753 (E_RNA) where: Base-Base interactions energy: -388.410 where: short stacking energy: -146.914 Base-Backbone interact. energy: -0.001 local terms energy: -143.234015 where: bonds (distance) C4'-P energy: -18.424 bonds (distance) P-C4' energy: -21.392 flat angles C4'-P-C4' energy: -30.132 flat angles P-C4'-P energy: -23.093 tors. eta vs tors. theta energy: -50.194 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.527 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -590.769719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.769719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.978037 (E_RNA) where: Base-Base interactions energy: -421.030 where: short stacking energy: -155.908 Base-Backbone interact. energy: -0.016 local terms energy: -170.302110 where: bonds (distance) C4'-P energy: -27.035 bonds (distance) P-C4' energy: -33.595 flat angles C4'-P-C4' energy: -33.335 flat angles P-C4'-P energy: -26.142 tors. eta vs tors. theta energy: -50.194 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.370 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -579.598034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.598034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.117588 (E_RNA) where: Base-Base interactions energy: -410.348 where: short stacking energy: -154.989 Base-Backbone interact. energy: -0.008 local terms energy: -169.761617 where: bonds (distance) C4'-P energy: -28.842 bonds (distance) P-C4' energy: -29.338 flat angles C4'-P-C4' energy: -35.987 flat angles P-C4'-P energy: -24.098 tors. eta vs tors. theta energy: -51.496 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: 3, replica: 9 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -577.119735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.119735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.658109 (E_RNA) where: Base-Base interactions energy: -421.854 where: short stacking energy: -162.403 Base-Backbone interact. energy: -0.042 local terms energy: -155.762342 where: bonds (distance) C4'-P energy: -25.249 bonds (distance) P-C4' energy: -22.899 flat angles C4'-P-C4' energy: -30.147 flat angles P-C4'-P energy: -26.703 tors. eta vs tors. theta energy: -50.764 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: 4, replica: 1 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -568.218314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.218314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.481895 (E_RNA) where: Base-Base interactions energy: -417.679 where: short stacking energy: -160.159 Base-Backbone interact. energy: -0.001 local terms energy: -150.802014 where: bonds (distance) C4'-P energy: -22.836 bonds (distance) P-C4' energy: -29.628 flat angles C4'-P-C4' energy: -27.530 flat angles P-C4'-P energy: -21.559 tors. eta vs tors. theta energy: -49.249 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: 5 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -559.648516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.648516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.817254 (E_RNA) where: Base-Base interactions energy: -401.879 where: short stacking energy: -152.064 Base-Backbone interact. energy: -0.616 local terms energy: -157.322268 where: bonds (distance) C4'-P energy: -27.736 bonds (distance) P-C4' energy: -19.916 flat angles C4'-P-C4' energy: -33.640 flat angles P-C4'-P energy: -25.862 tors. eta vs tors. theta energy: -50.168 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: 8 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -564.020139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.020139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.321521 (E_RNA) where: Base-Base interactions energy: -410.796 where: short stacking energy: -153.728 Base-Backbone interact. energy: -0.000 local terms energy: -153.524762 where: bonds (distance) C4'-P energy: -25.182 bonds (distance) P-C4' energy: -17.764 flat angles C4'-P-C4' energy: -34.916 flat angles P-C4'-P energy: -25.660 tors. eta vs tors. theta energy: -50.002 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -542.729732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.729732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.980039 (E_RNA) where: Base-Base interactions energy: -387.937 where: short stacking energy: -152.395 Base-Backbone interact. energy: -0.042 local terms energy: -155.001147 where: bonds (distance) C4'-P energy: -27.886 bonds (distance) P-C4' energy: -28.121 flat angles C4'-P-C4' energy: -29.573 flat angles P-C4'-P energy: -20.678 tors. eta vs tors. theta energy: -48.744 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -547.987471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.987471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.312988 (E_RNA) where: Base-Base interactions energy: -410.697 where: short stacking energy: -152.336 Base-Backbone interact. energy: -0.001 local terms energy: -138.515470 where: bonds (distance) C4'-P energy: -24.452 bonds (distance) P-C4' energy: -17.068 flat angles C4'-P-C4' energy: -29.157 flat angles P-C4'-P energy: -20.785 tors. eta vs tors. theta energy: -47.054 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.901 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -531.182782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.182782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.624865 (E_RNA) where: Base-Base interactions energy: -389.130 where: short stacking energy: -145.109 Base-Backbone interact. energy: -0.240 local terms energy: -142.255311 where: bonds (distance) C4'-P energy: -18.660 bonds (distance) P-C4' energy: -27.489 flat angles C4'-P-C4' energy: -29.196 flat angles P-C4'-P energy: -16.472 tors. eta vs tors. theta energy: -50.437 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: 7 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -533.234839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.234839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.740340 (E_RNA) where: Base-Base interactions energy: -404.409 where: short stacking energy: -158.096 Base-Backbone interact. energy: -0.002 local terms energy: -129.502551 where: bonds (distance) C4'-P energy: -18.200 bonds (distance) P-C4' energy: -19.635 flat angles C4'-P-C4' energy: -21.999 flat angles P-C4'-P energy: -18.659 tors. eta vs tors. theta energy: -51.010 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -594.031766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.031766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.333105 (E_RNA) where: Base-Base interactions energy: -426.553 where: short stacking energy: -168.250 Base-Backbone interact. energy: -0.006 local terms energy: -167.774776 where: bonds (distance) C4'-P energy: -30.876 bonds (distance) P-C4' energy: -29.871 flat angles C4'-P-C4' energy: -31.920 flat angles P-C4'-P energy: -23.878 tors. eta vs tors. theta energy: -51.230 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: 2, replica: 9 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -585.521262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.521262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.680794 (E_RNA) where: Base-Base interactions energy: -423.643 where: short stacking energy: -160.568 Base-Backbone interact. energy: -0.001 local terms energy: -162.036418 where: bonds (distance) C4'-P energy: -23.491 bonds (distance) P-C4' energy: -31.683 flat angles C4'-P-C4' energy: -33.647 flat angles P-C4'-P energy: -24.934 tors. eta vs tors. theta energy: -48.281 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: 4 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -582.250128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.250128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.305844 (E_RNA) where: Base-Base interactions energy: -424.820 where: short stacking energy: -159.918 Base-Backbone interact. energy: -0.043 local terms energy: -157.442838 where: bonds (distance) C4'-P energy: -29.729 bonds (distance) P-C4' energy: -18.606 flat angles C4'-P-C4' energy: -32.294 flat angles P-C4'-P energy: -24.557 tors. eta vs tors. theta energy: -52.257 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: 1 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -565.527800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.527800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.868632 (E_RNA) where: Base-Base interactions energy: -421.234 where: short stacking energy: -164.559 Base-Backbone interact. energy: -0.002 local terms energy: -144.631856 where: bonds (distance) C4'-P energy: -25.004 bonds (distance) P-C4' energy: -19.282 flat angles C4'-P-C4' energy: -27.229 flat angles P-C4'-P energy: -21.652 tors. eta vs tors. theta energy: -51.464 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -558.709951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.709951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.343298 (E_RNA) where: Base-Base interactions energy: -407.491 where: short stacking energy: -156.012 Base-Backbone interact. energy: -0.002 local terms energy: -151.850121 where: bonds (distance) C4'-P energy: -30.810 bonds (distance) P-C4' energy: -23.569 flat angles C4'-P-C4' energy: -30.203 flat angles P-C4'-P energy: -18.771 tors. eta vs tors. theta energy: -48.497 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: 8 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -558.263185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.263185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.935167 (E_RNA) where: Base-Base interactions energy: -402.068 where: short stacking energy: -158.752 Base-Backbone interact. energy: -0.001 local terms energy: -156.866206 where: bonds (distance) C4'-P energy: -29.989 bonds (distance) P-C4' energy: -30.929 flat angles C4'-P-C4' energy: -24.130 flat angles P-C4'-P energy: -24.290 tors. eta vs tors. theta energy: -47.528 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: 7, replica: 10 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -552.898191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.898191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.082771 (E_RNA) where: Base-Base interactions energy: -402.760 where: short stacking energy: -152.305 Base-Backbone interact. energy: -0.156 local terms energy: -150.166070 where: bonds (distance) C4'-P energy: -21.148 bonds (distance) P-C4' energy: -28.088 flat angles C4'-P-C4' energy: -32.303 flat angles P-C4'-P energy: -22.554 tors. eta vs tors. theta energy: -46.073 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: 6 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -543.849791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.849791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.438081 (E_RNA) where: Base-Base interactions energy: -386.182 where: short stacking energy: -150.078 Base-Backbone interact. energy: -0.241 local terms energy: -158.014692 where: bonds (distance) C4'-P energy: -23.807 bonds (distance) P-C4' energy: -30.307 flat angles C4'-P-C4' energy: -30.377 flat angles P-C4'-P energy: -22.245 tors. eta vs tors. theta energy: -51.279 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -547.835555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.835555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.076233 (E_RNA) where: Base-Base interactions energy: -402.654 where: short stacking energy: -157.311 Base-Backbone interact. energy: -0.001 local terms energy: -145.421435 where: bonds (distance) C4'-P energy: -21.986 bonds (distance) P-C4' energy: -17.982 flat angles C4'-P-C4' energy: -35.365 flat angles P-C4'-P energy: -23.269 tors. eta vs tors. theta energy: -46.820 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: 7 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -556.971383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.971383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.120307 (E_RNA) where: Base-Base interactions energy: -406.011 where: short stacking energy: -155.201 Base-Backbone interact. energy: 0.166 local terms energy: -151.275114 where: bonds (distance) C4'-P energy: -25.352 bonds (distance) P-C4' energy: -29.493 flat angles C4'-P-C4' energy: -29.761 flat angles P-C4'-P energy: -19.563 tors. eta vs tors. theta energy: -47.106 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: 9 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -588.383158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.383158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.514120 (E_RNA) where: Base-Base interactions energy: -432.059 where: short stacking energy: -165.102 Base-Backbone interact. energy: -0.247 local terms energy: -156.208852 where: bonds (distance) C4'-P energy: -26.599 bonds (distance) P-C4' energy: -29.400 flat angles C4'-P-C4' energy: -29.417 flat angles P-C4'-P energy: -21.779 tors. eta vs tors. theta energy: -49.013 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: 3 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -588.069410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.069410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.417912 (E_RNA) where: Base-Base interactions energy: -427.548 where: short stacking energy: -167.228 Base-Backbone interact. energy: -0.002 local terms energy: -162.468068 where: bonds (distance) C4'-P energy: -32.151 bonds (distance) P-C4' energy: -22.107 flat angles C4'-P-C4' energy: -30.376 flat angles P-C4'-P energy: -27.864 tors. eta vs tors. theta energy: -49.970 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.601 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -577.050825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.050825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.173043 (E_RNA) where: Base-Base interactions energy: -420.321 where: short stacking energy: -153.966 Base-Backbone interact. energy: -0.008 local terms energy: -156.844860 where: bonds (distance) C4'-P energy: -31.355 bonds (distance) P-C4' energy: -22.658 flat angles C4'-P-C4' energy: -30.241 flat angles P-C4'-P energy: -21.913 tors. eta vs tors. theta energy: -50.678 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: 1 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -576.265372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.265372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.545747 (E_RNA) where: Base-Base interactions energy: -417.228 where: short stacking energy: -163.966 Base-Backbone interact. energy: -0.124 local terms energy: -159.193312 where: bonds (distance) C4'-P energy: -28.785 bonds (distance) P-C4' energy: -28.081 flat angles C4'-P-C4' energy: -31.660 flat angles P-C4'-P energy: -23.184 tors. eta vs tors. theta energy: -47.483 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: 8 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -567.015177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.015177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.222955 (E_RNA) where: Base-Base interactions energy: -412.391 where: short stacking energy: -156.717 Base-Backbone interact. energy: -0.003 local terms energy: -154.828442 where: bonds (distance) C4'-P energy: -23.398 bonds (distance) P-C4' energy: -31.226 flat angles C4'-P-C4' energy: -29.740 flat angles P-C4'-P energy: -19.568 tors. eta vs tors. theta energy: -50.897 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: 5 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -525.899085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.899085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.329704 (E_RNA) where: Base-Base interactions energy: -390.831 where: short stacking energy: -148.938 Base-Backbone interact. energy: -0.008 local terms energy: -135.490534 where: bonds (distance) C4'-P energy: -22.474 bonds (distance) P-C4' energy: -24.077 flat angles C4'-P-C4' energy: -24.108 flat angles P-C4'-P energy: -19.288 tors. eta vs tors. theta energy: -45.544 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: 6 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -562.535823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.535823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.828747 (E_RNA) where: Base-Base interactions energy: -410.401 where: short stacking energy: -158.156 Base-Backbone interact. energy: -0.590 local terms energy: -151.837179 where: bonds (distance) C4'-P energy: -17.984 bonds (distance) P-C4' energy: -26.262 flat angles C4'-P-C4' energy: -33.335 flat angles P-C4'-P energy: -24.165 tors. eta vs tors. theta energy: -50.091 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -539.024101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.024101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.677206 (E_RNA) where: Base-Base interactions energy: -391.170 where: short stacking energy: -145.815 Base-Backbone interact. energy: -0.002 local terms energy: -148.505696 where: bonds (distance) C4'-P energy: -27.328 bonds (distance) P-C4' energy: -23.290 flat angles C4'-P-C4' energy: -26.882 flat angles P-C4'-P energy: -23.320 tors. eta vs tors. theta energy: -47.687 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -530.454155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.454155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.369298 (E_RNA) where: Base-Base interactions energy: -388.829 where: short stacking energy: -143.934 Base-Backbone interact. energy: -0.176 local terms energy: -142.364096 where: bonds (distance) C4'-P energy: -19.829 bonds (distance) P-C4' energy: -21.108 flat angles C4'-P-C4' energy: -26.703 flat angles P-C4'-P energy: -24.071 tors. eta vs tors. theta energy: -50.654 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -540.472634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.472634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.866867 (E_RNA) where: Base-Base interactions energy: -393.300 where: short stacking energy: -146.263 Base-Backbone interact. energy: -0.486 local terms energy: -147.587985 where: bonds (distance) C4'-P energy: -25.598 bonds (distance) P-C4' energy: -20.756 flat angles C4'-P-C4' energy: -31.105 flat angles P-C4'-P energy: -21.469 tors. eta vs tors. theta energy: -48.660 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.507 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -595.739812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.739812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.886699 (E_RNA) where: Base-Base interactions energy: -423.658 where: short stacking energy: -158.663 Base-Backbone interact. energy: 0.579 local terms energy: -172.808445 where: bonds (distance) C4'-P energy: -28.010 bonds (distance) P-C4' energy: -31.435 flat angles C4'-P-C4' energy: -32.958 flat angles P-C4'-P energy: -28.117 tors. eta vs tors. theta energy: -52.287 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: 261 Temperature: 0.950000 Total energy: -586.027138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.027138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.167376 (E_RNA) where: Base-Base interactions energy: -413.073 where: short stacking energy: -161.131 Base-Backbone interact. energy: -0.002 local terms energy: -173.092523 where: bonds (distance) C4'-P energy: -30.400 bonds (distance) P-C4' energy: -32.284 flat angles C4'-P-C4' energy: -33.579 flat angles P-C4'-P energy: -25.391 tors. eta vs tors. theta energy: -51.439 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: 261 Temperature: 1.000000 Total energy: -581.127164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.127164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.627060 (E_RNA) where: Base-Base interactions energy: -422.804 where: short stacking energy: -162.034 Base-Backbone interact. energy: -0.157 local terms energy: -158.665400 where: bonds (distance) C4'-P energy: -28.681 bonds (distance) P-C4' energy: -22.910 flat angles C4'-P-C4' energy: -34.785 flat angles P-C4'-P energy: -23.882 tors. eta vs tors. theta energy: -48.408 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: 8 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -572.959883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.959883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.209464 (E_RNA) where: Base-Base interactions energy: -418.620 where: short stacking energy: -153.899 Base-Backbone interact. energy: -0.002 local terms energy: -154.587576 where: bonds (distance) C4'-P energy: -21.640 bonds (distance) P-C4' energy: -29.105 flat angles C4'-P-C4' energy: -28.787 flat angles P-C4'-P energy: -24.963 tors. eta vs tors. theta energy: -50.091 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: 5, replica: 1 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -557.647407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.647407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.146464 (E_RNA) where: Base-Base interactions energy: -409.195 where: short stacking energy: -153.553 Base-Backbone interact. energy: -0.001 local terms energy: -148.950992 where: bonds (distance) C4'-P energy: -26.857 bonds (distance) P-C4' energy: -24.027 flat angles C4'-P-C4' energy: -25.398 flat angles P-C4'-P energy: -23.844 tors. eta vs tors. theta energy: -48.825 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: 6, replica: 6 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -563.434067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.434067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.246898 (E_RNA) where: Base-Base interactions energy: -408.191 where: short stacking energy: -160.520 Base-Backbone interact. energy: -0.185 local terms energy: -155.870425 where: bonds (distance) C4'-P energy: -27.819 bonds (distance) P-C4' energy: -24.482 flat angles C4'-P-C4' energy: -30.610 flat angles P-C4'-P energy: -22.839 tors. eta vs tors. theta energy: -50.120 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: 5 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -540.424957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.424957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.731817 (E_RNA) where: Base-Base interactions energy: -399.647 where: short stacking energy: -153.501 Base-Backbone interact. energy: -0.046 local terms energy: -141.038446 where: bonds (distance) C4'-P energy: -23.267 bonds (distance) P-C4' energy: -23.729 flat angles C4'-P-C4' energy: -28.863 flat angles P-C4'-P energy: -17.495 tors. eta vs tors. theta energy: -47.686 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: 261 Temperature: 1.250000 Total energy: -550.961039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.961039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.242023 (E_RNA) where: Base-Base interactions energy: -404.888 where: short stacking energy: -157.951 Base-Backbone interact. energy: -0.001 local terms energy: -146.352870 where: bonds (distance) C4'-P energy: -23.668 bonds (distance) P-C4' energy: -27.556 flat angles C4'-P-C4' energy: -24.808 flat angles P-C4'-P energy: -21.589 tors. eta vs tors. theta energy: -48.732 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: 9, replica: 7 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -533.236924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.236924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.514240 (E_RNA) where: Base-Base interactions energy: -386.136 where: short stacking energy: -141.782 Base-Backbone interact. energy: -0.003 local terms energy: -147.375536 where: bonds (distance) C4'-P energy: -22.607 bonds (distance) P-C4' energy: -26.952 flat angles C4'-P-C4' energy: -28.954 flat angles P-C4'-P energy: -23.183 tors. eta vs tors. theta energy: -45.680 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: 10, replica: 2 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -540.617585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.617585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.844607 (E_RNA) where: Base-Base interactions energy: -398.049 where: short stacking energy: -152.341 Base-Backbone interact. energy: -0.238 local terms energy: -142.557452 where: bonds (distance) C4'-P energy: -16.717 bonds (distance) P-C4' energy: -21.785 flat angles C4'-P-C4' energy: -30.635 flat angles P-C4'-P energy: -23.026 tors. eta vs tors. theta energy: -50.394 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: 1, replica: 4 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -597.561575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.561575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.701336 (E_RNA) where: Base-Base interactions energy: -430.425 where: short stacking energy: -165.692 Base-Backbone interact. energy: -0.001 local terms energy: -167.275615 where: bonds (distance) C4'-P energy: -27.085 bonds (distance) P-C4' energy: -29.675 flat angles C4'-P-C4' energy: -32.897 flat angles P-C4'-P energy: -26.776 tors. eta vs tors. theta energy: -50.843 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: 9 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -582.048630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.048630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.167737 (E_RNA) where: Base-Base interactions energy: -422.086 where: short stacking energy: -158.457 Base-Backbone interact. energy: -0.003 local terms energy: -160.078253 where: bonds (distance) C4'-P energy: -26.194 bonds (distance) P-C4' energy: -28.893 flat angles C4'-P-C4' energy: -29.284 flat angles P-C4'-P energy: -26.710 tors. eta vs tors. theta energy: -48.997 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: 8 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -581.897608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.897608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.143053 (E_RNA) where: Base-Base interactions energy: -423.213 where: short stacking energy: -163.020 Base-Backbone interact. energy: -0.000 local terms energy: -158.929691 where: bonds (distance) C4'-P energy: -19.122 bonds (distance) P-C4' energy: -31.405 flat angles C4'-P-C4' energy: -32.006 flat angles P-C4'-P energy: -25.361 tors. eta vs tors. theta energy: -51.036 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: 4, replica: 3 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -573.356115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.356115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.506395 (E_RNA) where: Base-Base interactions energy: -416.500 where: short stacking energy: -158.463 Base-Backbone interact. energy: -0.295 local terms energy: -156.711931 where: bonds (distance) C4'-P energy: -28.835 bonds (distance) P-C4' energy: -28.683 flat angles C4'-P-C4' energy: -31.708 flat angles P-C4'-P energy: -15.778 tors. eta vs tors. theta energy: -51.708 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: 6 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -563.987309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.987309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.706454 (E_RNA) where: Base-Base interactions energy: -417.680 where: short stacking energy: -159.757 Base-Backbone interact. energy: -0.001 local terms energy: -147.025678 where: bonds (distance) C4'-P energy: -14.792 bonds (distance) P-C4' energy: -26.143 flat angles C4'-P-C4' energy: -32.413 flat angles P-C4'-P energy: -22.589 tors. eta vs tors. theta energy: -51.088 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: 262 Temperature: 1.150000 Total energy: -550.334141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.334141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.428444 (E_RNA) where: Base-Base interactions energy: -395.544 where: short stacking energy: -155.119 Base-Backbone interact. energy: -0.027 local terms energy: -154.857728 where: bonds (distance) C4'-P energy: -27.346 bonds (distance) P-C4' energy: -27.181 flat angles C4'-P-C4' energy: -29.194 flat angles P-C4'-P energy: -23.287 tors. eta vs tors. theta energy: -47.850 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: 5 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -562.332599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.332599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.861062 (E_RNA) where: Base-Base interactions energy: -403.566 where: short stacking energy: -152.214 Base-Backbone interact. energy: -0.280 local terms energy: -159.015178 where: bonds (distance) C4'-P energy: -25.465 bonds (distance) P-C4' energy: -28.348 flat angles C4'-P-C4' energy: -33.168 flat angles P-C4'-P energy: -23.591 tors. eta vs tors. theta energy: -48.444 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: 8, replica: 10 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -553.075126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.075126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.600279 (E_RNA) where: Base-Base interactions energy: -406.869 where: short stacking energy: -152.632 Base-Backbone interact. energy: -0.002 local terms energy: -146.729701 where: bonds (distance) C4'-P energy: -22.679 bonds (distance) P-C4' energy: -26.484 flat angles C4'-P-C4' energy: -29.906 flat angles P-C4'-P energy: -17.231 tors. eta vs tors. theta energy: -50.429 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: 7 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -533.615516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.615516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.511408 (E_RNA) where: Base-Base interactions energy: -405.708 where: short stacking energy: -152.829 Base-Backbone interact. energy: -0.010 local terms energy: -129.074388 where: bonds (distance) C4'-P energy: -25.051 bonds (distance) P-C4' energy: -15.649 flat angles C4'-P-C4' energy: -26.131 flat angles P-C4'-P energy: -13.897 tors. eta vs tors. theta energy: -48.346 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.282 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -549.956054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.956054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.336668 (E_RNA) where: Base-Base interactions energy: -411.421 where: short stacking energy: -153.952 Base-Backbone interact. energy: -0.016 local terms energy: -138.899713 where: bonds (distance) C4'-P energy: -21.778 bonds (distance) P-C4' energy: -20.783 flat angles C4'-P-C4' energy: -28.249 flat angles P-C4'-P energy: -17.437 tors. eta vs tors. theta energy: -50.653 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -590.532523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.532523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.748678 (E_RNA) where: Base-Base interactions energy: -424.494 where: short stacking energy: -162.297 Base-Backbone interact. energy: 1.319 local terms energy: -167.573511 where: bonds (distance) C4'-P energy: -31.497 bonds (distance) P-C4' energy: -28.818 flat angles C4'-P-C4' energy: -31.457 flat angles P-C4'-P energy: -26.163 tors. eta vs tors. theta energy: -49.638 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: 9 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -588.172499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.172499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.384945 (E_RNA) where: Base-Base interactions energy: -424.385 where: short stacking energy: -168.186 Base-Backbone interact. energy: -0.026 local terms energy: -163.973700 where: bonds (distance) C4'-P energy: -25.592 bonds (distance) P-C4' energy: -30.583 flat angles C4'-P-C4' energy: -32.283 flat angles P-C4'-P energy: -24.345 tors. eta vs tors. theta energy: -51.171 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: 8 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -581.043837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.043837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.071793 (E_RNA) where: Base-Base interactions energy: -429.989 where: short stacking energy: -161.731 Base-Backbone interact. energy: -0.003 local terms energy: -151.079635 where: bonds (distance) C4'-P energy: -26.403 bonds (distance) P-C4' energy: -23.043 flat angles C4'-P-C4' energy: -32.279 flat angles P-C4'-P energy: -18.774 tors. eta vs tors. theta energy: -50.581 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: 6 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -586.285776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.285776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.802607 (E_RNA) where: Base-Base interactions energy: -424.362 where: short stacking energy: -165.109 Base-Backbone interact. energy: -0.115 local terms energy: -162.325527 where: bonds (distance) C4'-P energy: -25.067 bonds (distance) P-C4' energy: -28.809 flat angles C4'-P-C4' energy: -32.327 flat angles P-C4'-P energy: -24.540 tors. eta vs tors. theta energy: -51.582 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -567.086199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.086199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.408285 (E_RNA) where: Base-Base interactions energy: -417.919 where: short stacking energy: -163.659 Base-Backbone interact. energy: -0.009 local terms energy: -149.481045 where: bonds (distance) C4'-P energy: -21.595 bonds (distance) P-C4' energy: -23.364 flat angles C4'-P-C4' energy: -33.245 flat angles P-C4'-P energy: -21.858 tors. eta vs tors. theta energy: -49.420 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: 5 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -562.071197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.071197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.282346 (E_RNA) where: Base-Base interactions energy: -406.305 where: short stacking energy: -155.644 Base-Backbone interact. energy: -0.002 local terms energy: -155.975214 where: bonds (distance) C4'-P energy: -22.231 bonds (distance) P-C4' energy: -30.207 flat angles C4'-P-C4' energy: -29.594 flat angles P-C4'-P energy: -24.311 tors. eta vs tors. theta energy: -49.633 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -550.908498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.908498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.546051 (E_RNA) where: Base-Base interactions energy: -404.231 where: short stacking energy: -156.205 Base-Backbone interact. energy: -0.244 local terms energy: -147.070612 where: bonds (distance) C4'-P energy: -25.234 bonds (distance) P-C4' energy: -26.652 flat angles C4'-P-C4' energy: -25.774 flat angles P-C4'-P energy: -20.544 tors. eta vs tors. theta energy: -48.867 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: 8, replica: 10 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -544.041938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.041938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.284751 (E_RNA) where: Base-Base interactions energy: -400.899 where: short stacking energy: -147.566 Base-Backbone interact. energy: -0.001 local terms energy: -143.384702 where: bonds (distance) C4'-P energy: -18.321 bonds (distance) P-C4' energy: -28.336 flat angles C4'-P-C4' energy: -28.084 flat angles P-C4'-P energy: -22.143 tors. eta vs tors. theta energy: -46.501 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: 9, replica: 7 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -534.888428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.888428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.280039 (E_RNA) where: Base-Base interactions energy: -393.410 where: short stacking energy: -148.411 Base-Backbone interact. energy: -0.282 local terms energy: -142.080822 where: bonds (distance) C4'-P energy: -22.162 bonds (distance) P-C4' energy: -26.235 flat angles C4'-P-C4' energy: -25.588 flat angles P-C4'-P energy: -17.888 tors. eta vs tors. theta energy: -50.208 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.493 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -541.739843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.739843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.065037 (E_RNA) where: Base-Base interactions energy: -395.633 where: short stacking energy: -150.366 Base-Backbone interact. energy: -0.632 local terms energy: -145.799559 where: bonds (distance) C4'-P energy: -27.417 bonds (distance) P-C4' energy: -21.130 flat angles C4'-P-C4' energy: -28.876 flat angles P-C4'-P energy: -22.230 tors. eta vs tors. theta energy: -46.147 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: 1, replica: 4 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -596.934280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.934280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.186745 (E_RNA) where: Base-Base interactions energy: -425.198 where: short stacking energy: -161.298 Base-Backbone interact. energy: -0.001 local terms energy: -172.225477 where: bonds (distance) C4'-P energy: -28.234 bonds (distance) P-C4' energy: -34.090 flat angles C4'-P-C4' energy: -31.870 flat angles P-C4'-P energy: -26.717 tors. eta vs tors. theta energy: -51.315 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.238 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -585.615389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.615389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.743881 (E_RNA) where: Base-Base interactions energy: -422.224 where: short stacking energy: -161.169 Base-Backbone interact. energy: -0.001 local terms energy: -163.519230 where: bonds (distance) C4'-P energy: -29.190 bonds (distance) P-C4' energy: -25.397 flat angles C4'-P-C4' energy: -31.887 flat angles P-C4'-P energy: -24.304 tors. eta vs tors. theta energy: -52.741 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -577.783521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.783521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.976026 (E_RNA) where: Base-Base interactions energy: -420.552 where: short stacking energy: -159.001 Base-Backbone interact. energy: -0.240 local terms energy: -157.183517 where: bonds (distance) C4'-P energy: -20.683 bonds (distance) P-C4' energy: -29.587 flat angles C4'-P-C4' energy: -34.273 flat angles P-C4'-P energy: -21.184 tors. eta vs tors. theta energy: -51.458 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -564.481591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.481591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.959259 (E_RNA) where: Base-Base interactions energy: -405.286 where: short stacking energy: -155.711 Base-Backbone interact. energy: -0.000 local terms energy: -159.673405 where: bonds (distance) C4'-P energy: -30.208 bonds (distance) P-C4' energy: -27.567 flat angles C4'-P-C4' energy: -32.067 flat angles P-C4'-P energy: -22.484 tors. eta vs tors. theta energy: -47.347 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: 5, replica: 3 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -559.060217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.060217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.537239 (E_RNA) where: Base-Base interactions energy: -408.025 where: short stacking energy: -155.525 Base-Backbone interact. energy: -0.001 local terms energy: -154.330044 where: bonds (distance) C4'-P energy: -23.156 bonds (distance) P-C4' energy: -26.741 flat angles C4'-P-C4' energy: -31.695 flat angles P-C4'-P energy: -23.596 tors. eta vs tors. theta energy: -49.143 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.818 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -558.043300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.043300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.500559 (E_RNA) where: Base-Base interactions energy: -407.571 where: short stacking energy: -155.014 Base-Backbone interact. energy: -0.006 local terms energy: -150.923706 where: bonds (distance) C4'-P energy: -23.779 bonds (distance) P-C4' energy: -28.635 flat angles C4'-P-C4' energy: -28.598 flat angles P-C4'-P energy: -20.127 tors. eta vs tors. theta energy: -49.785 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: 1 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -548.699806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.699806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.129931 (E_RNA) where: Base-Base interactions energy: -400.250 where: short stacking energy: -152.926 Base-Backbone interact. energy: -0.413 local terms energy: -149.781573 where: bonds (distance) C4'-P energy: -23.109 bonds (distance) P-C4' energy: -24.832 flat angles C4'-P-C4' energy: -31.595 flat angles P-C4'-P energy: -21.864 tors. eta vs tors. theta energy: -48.382 Dist. restrs. and SS energy: 1.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.314 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -546.340847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.340847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.737336 (E_RNA) where: Base-Base interactions energy: -400.799 where: short stacking energy: -158.104 Base-Backbone interact. energy: -0.013 local terms energy: -145.924831 where: bonds (distance) C4'-P energy: -25.348 bonds (distance) P-C4' energy: -23.188 flat angles C4'-P-C4' energy: -33.064 flat angles P-C4'-P energy: -16.398 tors. eta vs tors. theta energy: -47.928 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: 2 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -537.224224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.224224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.793892 (E_RNA) where: Base-Base interactions energy: -400.063 where: short stacking energy: -150.593 Base-Backbone interact. energy: -0.011 local terms energy: -137.719836 where: bonds (distance) C4'-P energy: -14.365 bonds (distance) P-C4' energy: -28.026 flat angles C4'-P-C4' energy: -23.551 flat angles P-C4'-P energy: -24.520 tors. eta vs tors. theta energy: -47.258 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -545.993583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.993583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.714548 (E_RNA) where: Base-Base interactions energy: -400.162 where: short stacking energy: -154.183 Base-Backbone interact. energy: -0.003 local terms energy: -146.680523 where: bonds (distance) C4'-P energy: -22.061 bonds (distance) P-C4' energy: -24.929 flat angles C4'-P-C4' energy: -30.553 flat angles P-C4'-P energy: -21.199 tors. eta vs tors. theta energy: -47.938 Dist. restrs. and SS energy: 0.721 (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: 4 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -599.508631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.508631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.264171 (E_RNA) where: Base-Base interactions energy: -431.534 where: short stacking energy: -166.582 Base-Backbone interact. energy: -0.001 local terms energy: -170.153589 where: bonds (distance) C4'-P energy: -31.914 bonds (distance) P-C4' energy: -33.879 flat angles C4'-P-C4' energy: -29.783 flat angles P-C4'-P energy: -24.320 tors. eta vs tors. theta energy: -50.257 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.425 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -589.758669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.758669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.188343 (E_RNA) where: Base-Base interactions energy: -422.706 where: short stacking energy: -160.321 Base-Backbone interact. energy: -0.002 local terms energy: -167.480985 where: bonds (distance) C4'-P energy: -29.509 bonds (distance) P-C4' energy: -29.591 flat angles C4'-P-C4' energy: -32.917 flat angles P-C4'-P energy: -24.056 tors. eta vs tors. theta energy: -51.409 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: 3, replica: 9 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -576.636024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.636024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.258378 (E_RNA) where: Base-Base interactions energy: -424.683 where: short stacking energy: -162.408 Base-Backbone interact. energy: -0.292 local terms energy: -152.284037 where: bonds (distance) C4'-P energy: -27.523 bonds (distance) P-C4' energy: -27.631 flat angles C4'-P-C4' energy: -27.566 flat angles P-C4'-P energy: -21.144 tors. eta vs tors. theta energy: -48.420 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -567.788759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.788759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.047690 (E_RNA) where: Base-Base interactions energy: -409.168 where: short stacking energy: -153.021 Base-Backbone interact. energy: -0.291 local terms energy: -158.587747 where: bonds (distance) C4'-P energy: -27.096 bonds (distance) P-C4' energy: -30.982 flat angles C4'-P-C4' energy: -29.540 flat angles P-C4'-P energy: -21.412 tors. eta vs tors. theta energy: -49.558 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: 8 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -559.581066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.581066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.788915 (E_RNA) where: Base-Base interactions energy: -410.347 where: short stacking energy: -158.481 Base-Backbone interact. energy: -0.002 local terms energy: -149.439733 where: bonds (distance) C4'-P energy: -25.609 bonds (distance) P-C4' energy: -24.469 flat angles C4'-P-C4' energy: -31.075 flat angles P-C4'-P energy: -18.749 tors. eta vs tors. theta energy: -49.538 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: 5 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -563.727323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.727323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.920159 (E_RNA) where: Base-Base interactions energy: -417.262 where: short stacking energy: -158.516 Base-Backbone interact. energy: -0.001 local terms energy: -146.657581 where: bonds (distance) C4'-P energy: -25.130 bonds (distance) P-C4' energy: -19.680 flat angles C4'-P-C4' energy: -29.259 flat angles P-C4'-P energy: -21.899 tors. eta vs tors. theta energy: -50.689 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: 1 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -544.785937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.785937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.098653 (E_RNA) where: Base-Base interactions energy: -395.580 where: short stacking energy: -145.565 Base-Backbone interact. energy: -0.001 local terms energy: -149.518049 where: bonds (distance) C4'-P energy: -25.449 bonds (distance) P-C4' energy: -25.299 flat angles C4'-P-C4' energy: -28.008 flat angles P-C4'-P energy: -24.461 tors. eta vs tors. theta energy: -46.302 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: 10 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -560.809910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.809910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.141734 (E_RNA) where: Base-Base interactions energy: -408.497 where: short stacking energy: -154.546 Base-Backbone interact. energy: -0.001 local terms energy: -152.643778 where: bonds (distance) C4'-P energy: -24.305 bonds (distance) P-C4' energy: -25.657 flat angles C4'-P-C4' energy: -30.211 flat angles P-C4'-P energy: -24.804 tors. eta vs tors. theta energy: -47.668 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: 9, replica: 2 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -545.665006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.665006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.831834 (E_RNA) where: Base-Base interactions energy: -403.599 where: short stacking energy: -153.073 Base-Backbone interact. energy: -0.002 local terms energy: -142.230979 where: bonds (distance) C4'-P energy: -20.013 bonds (distance) P-C4' energy: -25.217 flat angles C4'-P-C4' energy: -28.474 flat angles P-C4'-P energy: -22.158 tors. eta vs tors. theta energy: -46.368 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: 10, replica: 7 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -513.735220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.735220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.894640 (E_RNA) where: Base-Base interactions energy: -383.647 where: short stacking energy: -144.286 Base-Backbone interact. energy: -0.018 local terms energy: -131.229893 where: bonds (distance) C4'-P energy: -20.753 bonds (distance) P-C4' energy: -20.463 flat angles C4'-P-C4' energy: -23.404 flat angles P-C4'-P energy: -19.095 tors. eta vs tors. theta energy: -47.515 Dist. restrs. and SS energy: 1.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -601.990911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.990911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.144037 (E_RNA) where: Base-Base interactions energy: -433.014 where: short stacking energy: -165.951 Base-Backbone interact. energy: -0.001 local terms energy: -170.449669 where: bonds (distance) C4'-P energy: -30.698 bonds (distance) P-C4' energy: -30.521 flat angles C4'-P-C4' energy: -32.510 flat angles P-C4'-P energy: -25.692 tors. eta vs tors. theta energy: -51.027 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.320 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -579.912914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.912914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.066013 (E_RNA) where: Base-Base interactions energy: -421.279 where: short stacking energy: -160.183 Base-Backbone interact. energy: -0.001 local terms energy: -158.785393 where: bonds (distance) C4'-P energy: -23.281 bonds (distance) P-C4' energy: -26.633 flat angles C4'-P-C4' energy: -32.606 flat angles P-C4'-P energy: -25.503 tors. eta vs tors. theta energy: -50.762 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: 3 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -579.955256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.955256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.263649 (E_RNA) where: Base-Base interactions energy: -423.529 where: short stacking energy: -162.816 Base-Backbone interact. energy: -0.001 local terms energy: -156.959906 where: bonds (distance) C4'-P energy: -26.220 bonds (distance) P-C4' energy: -28.419 flat angles C4'-P-C4' energy: -27.208 flat angles P-C4'-P energy: -23.518 tors. eta vs tors. theta energy: -51.594 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -569.828663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.828663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.219180 (E_RNA) where: Base-Base interactions energy: -402.346 where: short stacking energy: -157.562 Base-Backbone interact. energy: -0.135 local terms energy: -167.737898 where: bonds (distance) C4'-P energy: -28.354 bonds (distance) P-C4' energy: -30.475 flat angles C4'-P-C4' energy: -32.754 flat angles P-C4'-P energy: -25.427 tors. eta vs tors. theta energy: -50.727 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: 5, replica: 8 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -561.127569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.127569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.241460 (E_RNA) where: Base-Base interactions energy: -415.473 where: short stacking energy: -157.911 Base-Backbone interact. energy: -0.005 local terms energy: -145.763672 where: bonds (distance) C4'-P energy: -21.706 bonds (distance) P-C4' energy: -21.563 flat angles C4'-P-C4' energy: -29.911 flat angles P-C4'-P energy: -22.458 tors. eta vs tors. theta energy: -50.125 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: 5 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -562.134298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.134298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.626633 (E_RNA) where: Base-Base interactions energy: -419.518 where: short stacking energy: -163.283 Base-Backbone interact. energy: -0.002 local terms energy: -143.105960 where: bonds (distance) C4'-P energy: -23.204 bonds (distance) P-C4' energy: -22.912 flat angles C4'-P-C4' energy: -28.508 flat angles P-C4'-P energy: -22.073 tors. eta vs tors. theta energy: -46.410 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: 10 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -552.898780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.898780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.376667 (E_RNA) where: Base-Base interactions energy: -405.998 where: short stacking energy: -160.567 Base-Backbone interact. energy: -0.005 local terms energy: -147.373261 where: bonds (distance) C4'-P energy: -24.095 bonds (distance) P-C4' energy: -21.791 flat angles C4'-P-C4' energy: -27.920 flat angles P-C4'-P energy: -23.000 tors. eta vs tors. theta energy: -50.567 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -528.950599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.950599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.121016 (E_RNA) where: Base-Base interactions energy: -394.847 where: short stacking energy: -153.920 Base-Backbone interact. energy: -0.107 local terms energy: -135.167041 where: bonds (distance) C4'-P energy: -19.480 bonds (distance) P-C4' energy: -22.690 flat angles C4'-P-C4' energy: -25.230 flat angles P-C4'-P energy: -23.731 tors. eta vs tors. theta energy: -44.036 Dist. restrs. and SS energy: 1.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -539.167351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.167351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.715852 (E_RNA) where: Base-Base interactions energy: -394.827 where: short stacking energy: -152.815 Base-Backbone interact. energy: -0.001 local terms energy: -144.887514 where: bonds (distance) C4'-P energy: -21.909 bonds (distance) P-C4' energy: -22.423 flat angles C4'-P-C4' energy: -28.832 flat angles P-C4'-P energy: -22.785 tors. eta vs tors. theta energy: -48.940 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -527.591665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.591665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.009783 (E_RNA) where: Base-Base interactions energy: -400.892 where: short stacking energy: -153.397 Base-Backbone interact. energy: -0.059 local terms energy: -127.058195 where: bonds (distance) C4'-P energy: -18.140 bonds (distance) P-C4' energy: -15.284 flat angles C4'-P-C4' energy: -27.146 flat angles P-C4'-P energy: -17.786 tors. eta vs tors. theta energy: -48.702 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: 1, replica: 4 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -601.565999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.565999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.025752 (E_RNA) where: Base-Base interactions energy: -433.024 where: short stacking energy: -166.237 Base-Backbone interact. energy: -0.003 local terms energy: -168.999594 where: bonds (distance) C4'-P energy: -26.689 bonds (distance) P-C4' energy: -28.685 flat angles C4'-P-C4' energy: -34.424 flat angles P-C4'-P energy: -27.673 tors. eta vs tors. theta energy: -51.528 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: 2, replica: 3 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -583.607987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.607987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.179203 (E_RNA) where: Base-Base interactions energy: -420.272 where: short stacking energy: -164.881 Base-Backbone interact. energy: -0.002 local terms energy: -163.905313 where: bonds (distance) C4'-P energy: -25.457 bonds (distance) P-C4' energy: -33.126 flat angles C4'-P-C4' energy: -29.820 flat angles P-C4'-P energy: -24.302 tors. eta vs tors. theta energy: -51.200 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -584.197786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.197786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.342214 (E_RNA) where: Base-Base interactions energy: -419.828 where: short stacking energy: -158.897 Base-Backbone interact. energy: -0.005 local terms energy: -165.570836 where: bonds (distance) C4'-P energy: -27.538 bonds (distance) P-C4' energy: -23.714 flat angles C4'-P-C4' energy: -34.629 flat angles P-C4'-P energy: -26.899 tors. eta vs tors. theta energy: -52.790 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.062 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -571.716792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.716792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.768760 (E_RNA) where: Base-Base interactions energy: -413.079 where: short stacking energy: -158.874 Base-Backbone interact. energy: -0.125 local terms energy: -158.564524 where: bonds (distance) C4'-P energy: -22.465 bonds (distance) P-C4' energy: -31.848 flat angles C4'-P-C4' energy: -31.969 flat angles P-C4'-P energy: -24.346 tors. eta vs tors. theta energy: -47.936 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: 5, replica: 9 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -564.338608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.338608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.404234 (E_RNA) where: Base-Base interactions energy: -419.323 where: short stacking energy: -160.918 Base-Backbone interact. energy: -0.287 local terms energy: -144.794109 where: bonds (distance) C4'-P energy: -24.002 bonds (distance) P-C4' energy: -28.947 flat angles C4'-P-C4' energy: -26.221 flat angles P-C4'-P energy: -15.336 tors. eta vs tors. theta energy: -50.288 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -559.794793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.794793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.250586 (E_RNA) where: Base-Base interactions energy: -405.295 where: short stacking energy: -152.926 Base-Backbone interact. energy: -0.001 local terms energy: -154.954960 where: bonds (distance) C4'-P energy: -32.251 bonds (distance) P-C4' energy: -22.229 flat angles C4'-P-C4' energy: -28.513 flat angles P-C4'-P energy: -23.687 tors. eta vs tors. theta energy: -48.274 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -551.398652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.398652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.594717 (E_RNA) where: Base-Base interactions energy: -404.412 where: short stacking energy: -157.069 Base-Backbone interact. energy: -0.084 local terms energy: -147.099017 where: bonds (distance) C4'-P energy: -21.638 bonds (distance) P-C4' energy: -23.543 flat angles C4'-P-C4' energy: -31.770 flat angles P-C4'-P energy: -23.022 tors. eta vs tors. theta energy: -47.126 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: 267 Temperature: 1.250000 Total energy: -538.663136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.663136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.346097 (E_RNA) where: Base-Base interactions energy: -402.357 where: short stacking energy: -155.568 Base-Backbone interact. energy: -0.027 local terms energy: -136.962114 where: bonds (distance) C4'-P energy: -18.620 bonds (distance) P-C4' energy: -17.531 flat angles C4'-P-C4' energy: -32.425 flat angles P-C4'-P energy: -19.724 tors. eta vs tors. theta energy: -48.662 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -525.469654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.469654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.869235 (E_RNA) where: Base-Base interactions energy: -398.168 where: short stacking energy: -150.286 Base-Backbone interact. energy: -0.006 local terms energy: -127.695776 where: bonds (distance) C4'-P energy: -20.230 bonds (distance) P-C4' energy: -22.634 flat angles C4'-P-C4' energy: -18.002 flat angles P-C4'-P energy: -19.046 tors. eta vs tors. theta energy: -47.784 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: 10, replica: 7 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -532.556257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.556257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.801161 (E_RNA) where: Base-Base interactions energy: -399.946 where: short stacking energy: -149.803 Base-Backbone interact. energy: 0.427 local terms energy: -133.282086 where: bonds (distance) C4'-P energy: -17.503 bonds (distance) P-C4' energy: -23.632 flat angles C4'-P-C4' energy: -28.058 flat angles P-C4'-P energy: -17.854 tors. eta vs tors. theta energy: -46.235 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -594.761510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.761510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.030501 (E_RNA) where: Base-Base interactions energy: -428.244 where: short stacking energy: -164.141 Base-Backbone interact. energy: -0.005 local terms energy: -166.781611 where: bonds (distance) C4'-P energy: -28.181 bonds (distance) P-C4' energy: -31.498 flat angles C4'-P-C4' energy: -33.674 flat angles P-C4'-P energy: -23.855 tors. eta vs tors. theta energy: -49.573 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -580.517172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.517172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.842719 (E_RNA) where: Base-Base interactions energy: -427.881 where: short stacking energy: -163.787 Base-Backbone interact. energy: -0.003 local terms energy: -152.958757 where: bonds (distance) C4'-P energy: -26.385 bonds (distance) P-C4' energy: -30.698 flat angles C4'-P-C4' energy: -22.576 flat angles P-C4'-P energy: -22.791 tors. eta vs tors. theta energy: -50.509 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: 8 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -580.743872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.743872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.846393 (E_RNA) where: Base-Base interactions energy: -425.013 where: short stacking energy: -162.716 Base-Backbone interact. energy: -0.002 local terms energy: -155.831425 where: bonds (distance) C4'-P energy: -25.028 bonds (distance) P-C4' energy: -28.013 flat angles C4'-P-C4' energy: -29.044 flat angles P-C4'-P energy: -24.755 tors. eta vs tors. theta energy: -48.991 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: 4, replica: 6 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -570.872183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.872183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.943986 (E_RNA) where: Base-Base interactions energy: -418.511 where: short stacking energy: -160.882 Base-Backbone interact. energy: -0.002 local terms energy: -153.485122 where: bonds (distance) C4'-P energy: -21.097 bonds (distance) P-C4' energy: -29.145 flat angles C4'-P-C4' energy: -29.655 flat angles P-C4'-P energy: -27.079 tors. eta vs tors. theta energy: -46.509 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.054 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -565.392915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.392915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.698891 (E_RNA) where: Base-Base interactions energy: -409.958 where: short stacking energy: -158.848 Base-Backbone interact. energy: -0.001 local terms energy: -155.739953 where: bonds (distance) C4'-P energy: -30.271 bonds (distance) P-C4' energy: -26.211 flat angles C4'-P-C4' energy: -28.094 flat angles P-C4'-P energy: -23.178 tors. eta vs tors. theta energy: -47.986 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: 5 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -557.893121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.893121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.147921 (E_RNA) where: Base-Base interactions energy: -405.782 where: short stacking energy: -157.407 Base-Backbone interact. energy: -0.001 local terms energy: -152.364547 where: bonds (distance) C4'-P energy: -23.209 bonds (distance) P-C4' energy: -23.919 flat angles C4'-P-C4' energy: -32.914 flat angles P-C4'-P energy: -21.942 tors. eta vs tors. theta energy: -50.380 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: 268 Temperature: 1.200000 Total energy: -555.171768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.171768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.575890 (E_RNA) where: Base-Base interactions energy: -406.009 where: short stacking energy: -154.939 Base-Backbone interact. energy: -0.001 local terms energy: -149.871609 where: bonds (distance) C4'-P energy: -28.714 bonds (distance) P-C4' energy: -22.783 flat angles C4'-P-C4' energy: -32.076 flat angles P-C4'-P energy: -16.742 tors. eta vs tors. theta energy: -49.556 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.306 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -548.784455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.784455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.088986 (E_RNA) where: Base-Base interactions energy: -397.703 where: short stacking energy: -149.079 Base-Backbone interact. energy: -0.012 local terms energy: -151.374778 where: bonds (distance) C4'-P energy: -26.645 bonds (distance) P-C4' energy: -23.671 flat angles C4'-P-C4' energy: -26.056 flat angles P-C4'-P energy: -25.536 tors. eta vs tors. theta energy: -49.467 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: 7 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -542.257618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.257618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.548214 (E_RNA) where: Base-Base interactions energy: -399.114 where: short stacking energy: -146.437 Base-Backbone interact. energy: -0.002 local terms energy: -143.432778 where: bonds (distance) C4'-P energy: -20.486 bonds (distance) P-C4' energy: -22.947 flat angles C4'-P-C4' energy: -33.220 flat angles P-C4'-P energy: -19.838 tors. eta vs tors. theta energy: -46.942 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -545.496311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.496311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.733374 (E_RNA) where: Base-Base interactions energy: -407.422 where: short stacking energy: -153.839 Base-Backbone interact. energy: -0.010 local terms energy: -138.301680 where: bonds (distance) C4'-P energy: -15.574 bonds (distance) P-C4' energy: -27.378 flat angles C4'-P-C4' energy: -24.347 flat angles P-C4'-P energy: -23.598 tors. eta vs tors. theta energy: -47.404 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -587.579224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.579224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.894379 (E_RNA) where: Base-Base interactions energy: -424.612 where: short stacking energy: -164.508 Base-Backbone interact. energy: -0.005 local terms energy: -164.702021 where: bonds (distance) C4'-P energy: -26.162 bonds (distance) P-C4' energy: -30.738 flat angles C4'-P-C4' energy: -33.067 flat angles P-C4'-P energy: -25.628 tors. eta vs tors. theta energy: -49.106 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.425 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -583.306851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.306851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.488821 (E_RNA) where: Base-Base interactions energy: -423.302 where: short stacking energy: -160.250 Base-Backbone interact. energy: -0.000 local terms energy: -160.186855 where: bonds (distance) C4'-P energy: -23.278 bonds (distance) P-C4' energy: -31.410 flat angles C4'-P-C4' energy: -29.983 flat angles P-C4'-P energy: -24.451 tors. eta vs tors. theta energy: -51.064 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: 4 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -577.613524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.613524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.757911 (E_RNA) where: Base-Base interactions energy: -419.381 where: short stacking energy: -158.004 Base-Backbone interact. energy: -0.002 local terms energy: -158.374387 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -28.658 flat angles C4'-P-C4' energy: -29.255 flat angles P-C4'-P energy: -24.017 tors. eta vs tors. theta energy: -51.229 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: 9 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -566.773419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.773419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.996632 (E_RNA) where: Base-Base interactions energy: -404.604 where: short stacking energy: -156.625 Base-Backbone interact. energy: -0.002 local terms energy: -162.839983 where: bonds (distance) C4'-P energy: -24.928 bonds (distance) P-C4' energy: -32.703 flat angles C4'-P-C4' energy: -33.440 flat angles P-C4'-P energy: -22.750 tors. eta vs tors. theta energy: -49.021 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.450 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -564.169229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.169229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.659863 (E_RNA) where: Base-Base interactions energy: -411.676 where: short stacking energy: -153.190 Base-Backbone interact. energy: -0.001 local terms energy: -152.982773 where: bonds (distance) C4'-P energy: -25.952 bonds (distance) P-C4' energy: -27.516 flat angles C4'-P-C4' energy: -29.809 flat angles P-C4'-P energy: -21.369 tors. eta vs tors. theta energy: -48.337 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -562.852861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.852861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.092825 (E_RNA) where: Base-Base interactions energy: -417.075 where: short stacking energy: -160.108 Base-Backbone interact. energy: -0.001 local terms energy: -146.016091 where: bonds (distance) C4'-P energy: -21.573 bonds (distance) P-C4' energy: -22.809 flat angles C4'-P-C4' energy: -30.892 flat angles P-C4'-P energy: -20.607 tors. eta vs tors. theta energy: -50.135 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: 269 Temperature: 1.200000 Total energy: -553.848171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.848171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.198713 (E_RNA) where: Base-Base interactions energy: -417.456 where: short stacking energy: -162.739 Base-Backbone interact. energy: -0.004 local terms energy: -136.738598 where: bonds (distance) C4'-P energy: -18.846 bonds (distance) P-C4' energy: -18.723 flat angles C4'-P-C4' energy: -30.069 flat angles P-C4'-P energy: -21.204 tors. eta vs tors. theta energy: -47.896 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: 269 Temperature: 1.250000 Total energy: -555.607216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.607216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.911098 (E_RNA) where: Base-Base interactions energy: -418.450 where: short stacking energy: -162.298 Base-Backbone interact. energy: -0.001 local terms energy: -137.460278 where: bonds (distance) C4'-P energy: -15.700 bonds (distance) P-C4' energy: -23.809 flat angles C4'-P-C4' energy: -28.272 flat angles P-C4'-P energy: -21.436 tors. eta vs tors. theta energy: -48.244 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: 7 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -525.550640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.550640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.089995 (E_RNA) where: Base-Base interactions energy: -389.612 where: short stacking energy: -143.453 Base-Backbone interact. energy: -0.390 local terms energy: -136.088512 where: bonds (distance) C4'-P energy: -19.853 bonds (distance) P-C4' energy: -29.240 flat angles C4'-P-C4' energy: -21.009 flat angles P-C4'-P energy: -17.786 tors. eta vs tors. theta energy: -48.201 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -536.532055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.532055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.137223 (E_RNA) where: Base-Base interactions energy: -396.511 where: short stacking energy: -150.560 Base-Backbone interact. energy: -0.047 local terms energy: -140.580103 where: bonds (distance) C4'-P energy: -15.874 bonds (distance) P-C4' energy: -29.734 flat angles C4'-P-C4' energy: -25.738 flat angles P-C4'-P energy: -18.429 tors. eta vs tors. theta energy: -50.805 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: 3 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -582.814565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.814565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.898220 (E_RNA) where: Base-Base interactions energy: -429.956 where: short stacking energy: -164.692 Base-Backbone interact. energy: 0.549 local terms energy: -153.490878 where: bonds (distance) C4'-P energy: -31.903 bonds (distance) P-C4' energy: -20.388 flat angles C4'-P-C4' energy: -31.285 flat angles P-C4'-P energy: -18.406 tors. eta vs tors. theta energy: -51.509 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: 8 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -594.133362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.133362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.180826 (E_RNA) where: Base-Base interactions energy: -430.473 where: short stacking energy: -166.755 Base-Backbone interact. energy: -0.001 local terms energy: -163.706584 where: bonds (distance) C4'-P energy: -28.049 bonds (distance) P-C4' energy: -29.668 flat angles C4'-P-C4' energy: -31.505 flat angles P-C4'-P energy: -25.264 tors. eta vs tors. theta energy: -49.221 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: 9 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -581.262451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.262451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.469653 (E_RNA) where: Base-Base interactions energy: -422.452 where: short stacking energy: -165.144 Base-Backbone interact. energy: -0.002 local terms energy: -159.015159 where: bonds (distance) C4'-P energy: -20.406 bonds (distance) P-C4' energy: -25.442 flat angles C4'-P-C4' energy: -33.725 flat angles P-C4'-P energy: -28.463 tors. eta vs tors. theta energy: -50.979 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: 4 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -563.736534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.736534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.120952 (E_RNA) where: Base-Base interactions energy: -411.004 where: short stacking energy: -155.821 Base-Backbone interact. energy: -0.001 local terms energy: -154.180128 where: bonds (distance) C4'-P energy: -28.519 bonds (distance) P-C4' energy: -21.434 flat angles C4'-P-C4' energy: -33.910 flat angles P-C4'-P energy: -20.198 tors. eta vs tors. theta energy: -50.120 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.063 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -567.116978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.116978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.491796 (E_RNA) where: Base-Base interactions energy: -419.397 where: short stacking energy: -161.701 Base-Backbone interact. energy: -0.003 local terms energy: -148.091703 where: bonds (distance) C4'-P energy: -20.293 bonds (distance) P-C4' energy: -29.754 flat angles C4'-P-C4' energy: -28.307 flat angles P-C4'-P energy: -21.281 tors. eta vs tors. theta energy: -48.456 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: 6 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -561.664821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.664821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.036713 (E_RNA) where: Base-Base interactions energy: -418.980 where: short stacking energy: -161.269 Base-Backbone interact. energy: -0.006 local terms energy: -143.049972 where: bonds (distance) C4'-P energy: -17.907 bonds (distance) P-C4' energy: -28.639 flat angles C4'-P-C4' energy: -27.491 flat angles P-C4'-P energy: -20.620 tors. eta vs tors. theta energy: -48.393 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: 7, replica: 10 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -548.479112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.479112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.730861 (E_RNA) where: Base-Base interactions energy: -407.426 where: short stacking energy: -152.602 Base-Backbone interact. energy: -0.005 local terms energy: -141.300103 where: bonds (distance) C4'-P energy: -22.244 bonds (distance) P-C4' energy: -22.691 flat angles C4'-P-C4' energy: -30.143 flat angles P-C4'-P energy: -19.845 tors. eta vs tors. theta energy: -46.377 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: 5 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -537.081710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.081710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.388014 (E_RNA) where: Base-Base interactions energy: -391.826 where: short stacking energy: -147.334 Base-Backbone interact. energy: -0.177 local terms energy: -145.384731 where: bonds (distance) C4'-P energy: -25.183 bonds (distance) P-C4' energy: -27.501 flat angles C4'-P-C4' energy: -19.050 flat angles P-C4'-P energy: -24.166 tors. eta vs tors. theta energy: -49.485 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -540.091406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.091406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.424448 (E_RNA) where: Base-Base interactions energy: -389.451 where: short stacking energy: -142.044 Base-Backbone interact. energy: -0.001 local terms energy: -150.972652 where: bonds (distance) C4'-P energy: -23.050 bonds (distance) P-C4' energy: -36.148 flat angles C4'-P-C4' energy: -27.909 flat angles P-C4'-P energy: -17.433 tors. eta vs tors. theta energy: -46.434 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: 7 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -531.006748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.006748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.202684 (E_RNA) where: Base-Base interactions energy: -383.433 where: short stacking energy: -147.043 Base-Backbone interact. energy: -0.003 local terms energy: -147.766662 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -28.872 flat angles C4'-P-C4' energy: -24.773 flat angles P-C4'-P energy: -22.001 tors. eta vs tors. theta energy: -46.063 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: 1, replica: 3 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -585.255788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.255788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.293074 (E_RNA) where: Base-Base interactions energy: -425.800 where: short stacking energy: -162.550 Base-Backbone interact. energy: -0.002 local terms energy: -159.491320 where: bonds (distance) C4'-P energy: -22.941 bonds (distance) P-C4' energy: -31.346 flat angles C4'-P-C4' energy: -30.676 flat angles P-C4'-P energy: -24.206 tors. eta vs tors. theta energy: -50.322 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: 2, replica: 8 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -585.342060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.342060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.534729 (E_RNA) where: Base-Base interactions energy: -422.731 where: short stacking energy: -166.246 Base-Backbone interact. energy: -0.001 local terms energy: -162.802151 where: bonds (distance) C4'-P energy: -27.439 bonds (distance) P-C4' energy: -29.787 flat angles C4'-P-C4' energy: -30.456 flat angles P-C4'-P energy: -24.763 tors. eta vs tors. theta energy: -50.358 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: 271 Temperature: 1.000000 Total energy: -566.042275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.042275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.600009 (E_RNA) where: Base-Base interactions energy: -411.966 where: short stacking energy: -155.290 Base-Backbone interact. energy: -0.575 local terms energy: -154.058942 where: bonds (distance) C4'-P energy: -28.835 bonds (distance) P-C4' energy: -27.425 flat angles C4'-P-C4' energy: -29.873 flat angles P-C4'-P energy: -19.731 tors. eta vs tors. theta energy: -48.195 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: 4, replica: 2 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -566.912713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.912713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.000372 (E_RNA) where: Base-Base interactions energy: -416.261 where: short stacking energy: -161.578 Base-Backbone interact. energy: -0.001 local terms energy: -150.739146 where: bonds (distance) C4'-P energy: -24.078 bonds (distance) P-C4' energy: -30.538 flat angles C4'-P-C4' energy: -26.381 flat angles P-C4'-P energy: -21.427 tors. eta vs tors. theta energy: -48.315 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: 5, replica: 4 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -563.313050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.313050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.391229 (E_RNA) where: Base-Base interactions energy: -414.811 where: short stacking energy: -151.473 Base-Backbone interact. energy: -0.001 local terms energy: -148.579244 where: bonds (distance) C4'-P energy: -22.906 bonds (distance) P-C4' energy: -23.454 flat angles C4'-P-C4' energy: -33.506 flat angles P-C4'-P energy: -19.901 tors. eta vs tors. theta energy: -48.813 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: 6, replica: 6 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -563.368030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.368030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.736989 (E_RNA) where: Base-Base interactions energy: -414.225 where: short stacking energy: -159.322 Base-Backbone interact. energy: -0.004 local terms energy: -149.508786 where: bonds (distance) C4'-P energy: -26.346 bonds (distance) P-C4' energy: -26.929 flat angles C4'-P-C4' energy: -30.064 flat angles P-C4'-P energy: -17.601 tors. eta vs tors. theta energy: -48.569 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: 10 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -552.349479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.349479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.880732 (E_RNA) where: Base-Base interactions energy: -404.524 where: short stacking energy: -157.654 Base-Backbone interact. energy: -0.001 local terms energy: -148.356270 where: bonds (distance) C4'-P energy: -24.707 bonds (distance) P-C4' energy: -23.965 flat angles C4'-P-C4' energy: -30.004 flat angles P-C4'-P energy: -19.951 tors. eta vs tors. theta energy: -49.729 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: 8, replica: 1 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -547.861768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.861768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.491833 (E_RNA) where: Base-Base interactions energy: -396.001 where: short stacking energy: -156.185 Base-Backbone interact. energy: -0.001 local terms energy: -152.490480 where: bonds (distance) C4'-P energy: -31.133 bonds (distance) P-C4' energy: -24.113 flat angles C4'-P-C4' energy: -26.886 flat angles P-C4'-P energy: -26.025 tors. eta vs tors. theta energy: -44.334 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -532.149949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.149949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.892866 (E_RNA) where: Base-Base interactions energy: -388.248 where: short stacking energy: -154.498 Base-Backbone interact. energy: -0.003 local terms energy: -144.641370 where: bonds (distance) C4'-P energy: -24.418 bonds (distance) P-C4' energy: -23.055 flat angles C4'-P-C4' energy: -29.632 flat angles P-C4'-P energy: -20.060 tors. eta vs tors. theta energy: -47.476 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: 10, replica: 7 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -524.130803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.130803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.028297 (E_RNA) where: Base-Base interactions energy: -395.763 where: short stacking energy: -149.401 Base-Backbone interact. energy: 1.073 local terms energy: -131.055157 where: bonds (distance) C4'-P energy: -23.621 bonds (distance) P-C4' energy: -17.487 flat angles C4'-P-C4' energy: -27.600 flat angles P-C4'-P energy: -16.282 tors. eta vs tors. theta energy: -46.066 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.717 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -588.315637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.315637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.917807 (E_RNA) where: Base-Base interactions energy: -418.141 where: short stacking energy: -160.104 Base-Backbone interact. energy: -0.004 local terms energy: -170.772067 where: bonds (distance) C4'-P energy: -31.210 bonds (distance) P-C4' energy: -31.903 flat angles C4'-P-C4' energy: -32.199 flat angles P-C4'-P energy: -25.717 tors. eta vs tors. theta energy: -49.743 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -579.206352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.206352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.291304 (E_RNA) where: Base-Base interactions energy: -416.836 where: short stacking energy: -158.842 Base-Backbone interact. energy: -0.001 local terms energy: -162.663602 where: bonds (distance) C4'-P energy: -28.072 bonds (distance) P-C4' energy: -28.720 flat angles C4'-P-C4' energy: -31.645 flat angles P-C4'-P energy: -22.342 tors. eta vs tors. theta energy: -51.885 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -573.614384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.614384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.711264 (E_RNA) where: Base-Base interactions energy: -412.794 where: short stacking energy: -155.804 Base-Backbone interact. energy: -0.001 local terms energy: -160.916801 where: bonds (distance) C4'-P energy: -27.273 bonds (distance) P-C4' energy: -28.486 flat angles C4'-P-C4' energy: -31.813 flat angles P-C4'-P energy: -24.302 tors. eta vs tors. theta energy: -49.042 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: 9 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -563.006672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.006672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.135641 (E_RNA) where: Base-Base interactions energy: -415.364 where: short stacking energy: -160.319 Base-Backbone interact. energy: -0.002 local terms energy: -147.769940 where: bonds (distance) C4'-P energy: -19.878 bonds (distance) P-C4' energy: -25.760 flat angles C4'-P-C4' energy: -31.613 flat angles P-C4'-P energy: -21.657 tors. eta vs tors. theta energy: -48.862 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: 6 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -566.181752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.181752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.668786 (E_RNA) where: Base-Base interactions energy: -408.439 where: short stacking energy: -158.935 Base-Backbone interact. energy: -0.002 local terms energy: -158.227485 where: bonds (distance) C4'-P energy: -28.781 bonds (distance) P-C4' energy: -27.803 flat angles C4'-P-C4' energy: -32.896 flat angles P-C4'-P energy: -18.629 tors. eta vs tors. theta energy: -50.119 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -568.586590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.586590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.809118 (E_RNA) where: Base-Base interactions energy: -412.812 where: short stacking energy: -159.203 Base-Backbone interact. energy: -0.026 local terms energy: -156.291614 where: bonds (distance) C4'-P energy: -26.294 bonds (distance) P-C4' energy: -26.153 flat angles C4'-P-C4' energy: -33.431 flat angles P-C4'-P energy: -19.925 tors. eta vs tors. theta energy: -50.488 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.321 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -560.021170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.021170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.253433 (E_RNA) where: Base-Base interactions energy: -413.810 where: short stacking energy: -158.353 Base-Backbone interact. energy: 1.730 local terms energy: -148.173781 where: bonds (distance) C4'-P energy: -28.016 bonds (distance) P-C4' energy: -23.292 flat angles C4'-P-C4' energy: -27.223 flat angles P-C4'-P energy: -18.660 tors. eta vs tors. theta energy: -50.982 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: 10 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -547.574045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.574045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.116439 (E_RNA) where: Base-Base interactions energy: -403.931 where: short stacking energy: -150.063 Base-Backbone interact. energy: -0.001 local terms energy: -144.184227 where: bonds (distance) C4'-P energy: -25.714 bonds (distance) P-C4' energy: -22.185 flat angles C4'-P-C4' energy: -27.344 flat angles P-C4'-P energy: -17.980 tors. eta vs tors. theta energy: -50.961 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: 7 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -523.981865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.981865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.829796 (E_RNA) where: Base-Base interactions energy: -395.526 where: short stacking energy: -145.358 Base-Backbone interact. energy: -0.037 local terms energy: -129.759654 where: bonds (distance) C4'-P energy: -22.018 bonds (distance) P-C4' energy: -12.049 flat angles C4'-P-C4' energy: -29.713 flat angles P-C4'-P energy: -18.613 tors. eta vs tors. theta energy: -47.367 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.493 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -536.745573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.745573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.812634 (E_RNA) where: Base-Base interactions energy: -391.311 where: short stacking energy: -148.929 Base-Backbone interact. energy: -0.007 local terms energy: -146.494639 where: bonds (distance) C4'-P energy: -17.335 bonds (distance) P-C4' energy: -30.947 flat angles C4'-P-C4' energy: -27.695 flat angles P-C4'-P energy: -22.151 tors. eta vs tors. theta energy: -48.366 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: 8 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -586.910419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.910419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.010635 (E_RNA) where: Base-Base interactions energy: -428.522 where: short stacking energy: -166.110 Base-Backbone interact. energy: -0.005 local terms energy: -158.483768 where: bonds (distance) C4'-P energy: -27.991 bonds (distance) P-C4' energy: -25.413 flat angles C4'-P-C4' energy: -32.608 flat angles P-C4'-P energy: -23.528 tors. eta vs tors. theta energy: -48.943 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: 2 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -580.474102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.474102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.918333 (E_RNA) where: Base-Base interactions energy: -415.355 where: short stacking energy: -160.149 Base-Backbone interact. energy: -0.001 local terms energy: -166.955926 where: bonds (distance) C4'-P energy: -28.908 bonds (distance) P-C4' energy: -31.163 flat angles C4'-P-C4' energy: -32.870 flat angles P-C4'-P energy: -25.777 tors. eta vs tors. theta energy: -48.237 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.393 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -572.009930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.009930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.208262 (E_RNA) where: Base-Base interactions energy: -423.368 where: short stacking energy: -164.761 Base-Backbone interact. energy: -0.000 local terms energy: -153.296499 where: bonds (distance) C4'-P energy: -20.285 bonds (distance) P-C4' energy: -30.570 flat angles C4'-P-C4' energy: -30.055 flat angles P-C4'-P energy: -22.271 tors. eta vs tors. theta energy: -50.116 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.456 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -559.631057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.631057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.397035 (E_RNA) where: Base-Base interactions energy: -412.840 where: short stacking energy: -148.888 Base-Backbone interact. energy: -0.001 local terms energy: -147.556496 where: bonds (distance) C4'-P energy: -25.357 bonds (distance) P-C4' energy: -26.258 flat angles C4'-P-C4' energy: -27.319 flat angles P-C4'-P energy: -20.786 tors. eta vs tors. theta energy: -47.837 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -565.473581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.473581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.618209 (E_RNA) where: Base-Base interactions energy: -416.751 where: short stacking energy: -155.095 Base-Backbone interact. energy: -0.003 local terms energy: -148.865052 where: bonds (distance) C4'-P energy: -22.525 bonds (distance) P-C4' energy: -25.292 flat angles C4'-P-C4' energy: -30.571 flat angles P-C4'-P energy: -21.451 tors. eta vs tors. theta energy: -49.026 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: 6, replica: 4 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -566.660726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.660726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.121291 (E_RNA) where: Base-Base interactions energy: -412.494 where: short stacking energy: -155.876 Base-Backbone interact. energy: -0.123 local terms energy: -154.504333 where: bonds (distance) C4'-P energy: -18.278 bonds (distance) P-C4' energy: -25.308 flat angles C4'-P-C4' energy: -31.705 flat angles P-C4'-P energy: -28.076 tors. eta vs tors. theta energy: -51.138 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: 1 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -553.250454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.250454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.721656 (E_RNA) where: Base-Base interactions energy: -400.541 where: short stacking energy: -155.609 Base-Backbone interact. energy: -0.002 local terms energy: -153.178414 where: bonds (distance) C4'-P energy: -15.718 bonds (distance) P-C4' energy: -25.888 flat angles C4'-P-C4' energy: -35.903 flat angles P-C4'-P energy: -26.182 tors. eta vs tors. theta energy: -49.487 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -548.579811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.579811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.810645 (E_RNA) where: Base-Base interactions energy: -404.369 where: short stacking energy: -152.059 Base-Backbone interact. energy: 1.502 local terms energy: -145.943620 where: bonds (distance) C4'-P energy: -26.110 bonds (distance) P-C4' energy: -25.500 flat angles C4'-P-C4' energy: -29.582 flat angles P-C4'-P energy: -18.440 tors. eta vs tors. theta energy: -46.311 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: 10 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -555.669928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.669928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.851806 (E_RNA) where: Base-Base interactions energy: -407.337 where: short stacking energy: -154.958 Base-Backbone interact. energy: -0.003 local terms energy: -148.511969 where: bonds (distance) C4'-P energy: -28.702 bonds (distance) P-C4' energy: -21.250 flat angles C4'-P-C4' energy: -28.962 flat angles P-C4'-P energy: -21.416 tors. eta vs tors. theta energy: -48.180 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: 5 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -522.270488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.270488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.849464 (E_RNA) where: Base-Base interactions energy: -391.335 where: short stacking energy: -147.356 Base-Backbone interact. energy: -0.003 local terms energy: -131.511275 where: bonds (distance) C4'-P energy: -21.936 bonds (distance) P-C4' energy: -12.027 flat angles C4'-P-C4' energy: -29.567 flat angles P-C4'-P energy: -21.590 tors. eta vs tors. theta energy: -46.391 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: 1, replica: 8 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -588.279267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.279267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.476299 (E_RNA) where: Base-Base interactions energy: -426.636 where: short stacking energy: -162.763 Base-Backbone interact. energy: -0.001 local terms energy: -161.838798 where: bonds (distance) C4'-P energy: -30.114 bonds (distance) P-C4' energy: -28.758 flat angles C4'-P-C4' energy: -26.223 flat angles P-C4'-P energy: -26.447 tors. eta vs tors. theta energy: -50.297 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -575.094072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.094072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.307927 (E_RNA) where: Base-Base interactions energy: -416.219 where: short stacking energy: -158.046 Base-Backbone interact. energy: -0.158 local terms energy: -158.930106 where: bonds (distance) C4'-P energy: -28.013 bonds (distance) P-C4' energy: -26.047 flat angles C4'-P-C4' energy: -30.625 flat angles P-C4'-P energy: -22.574 tors. eta vs tors. theta energy: -51.671 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: 3 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -584.631418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.631418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.839176 (E_RNA) where: Base-Base interactions energy: -421.286 where: short stacking energy: -163.587 Base-Backbone interact. energy: -0.002 local terms energy: -164.744249 where: bonds (distance) C4'-P energy: -23.979 bonds (distance) P-C4' energy: -31.510 flat angles C4'-P-C4' energy: -33.859 flat angles P-C4'-P energy: -25.630 tors. eta vs tors. theta energy: -49.766 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.192 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -572.952557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.952557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.026056 (E_RNA) where: Base-Base interactions energy: -418.318 where: short stacking energy: -163.645 Base-Backbone interact. energy: -0.001 local terms energy: -154.706707 where: bonds (distance) C4'-P energy: -24.056 bonds (distance) P-C4' energy: -26.906 flat angles C4'-P-C4' energy: -31.785 flat angles P-C4'-P energy: -24.700 tors. eta vs tors. theta energy: -47.260 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: 5, replica: 4 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -570.516657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.516657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.874315 (E_RNA) where: Base-Base interactions energy: -414.478 where: short stacking energy: -158.638 Base-Backbone interact. energy: -0.002 local terms energy: -157.060153 where: bonds (distance) C4'-P energy: -21.802 bonds (distance) P-C4' energy: -28.816 flat angles C4'-P-C4' energy: -30.652 flat angles P-C4'-P energy: -26.046 tors. eta vs tors. theta energy: -49.744 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.667 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -559.574457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.574457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.872756 (E_RNA) where: Base-Base interactions energy: -399.626 where: short stacking energy: -150.263 Base-Backbone interact. energy: -0.001 local terms energy: -160.245667 where: bonds (distance) C4'-P energy: -24.111 bonds (distance) P-C4' energy: -31.109 flat angles C4'-P-C4' energy: -31.406 flat angles P-C4'-P energy: -22.124 tors. eta vs tors. theta energy: -51.496 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: 1 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -557.466613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.466613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.652025 (E_RNA) where: Base-Base interactions energy: -404.616 where: short stacking energy: -151.858 Base-Backbone interact. energy: -0.156 local terms energy: -152.879863 where: bonds (distance) C4'-P energy: -27.200 bonds (distance) P-C4' energy: -25.691 flat angles C4'-P-C4' energy: -26.700 flat angles P-C4'-P energy: -21.715 tors. eta vs tors. theta energy: -51.574 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: 7 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -530.607116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.607116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.906273 (E_RNA) where: Base-Base interactions energy: -392.392 where: short stacking energy: -142.269 Base-Backbone interact. energy: -0.029 local terms energy: -138.485264 where: bonds (distance) C4'-P energy: -21.540 bonds (distance) P-C4' energy: -19.744 flat angles C4'-P-C4' energy: -27.215 flat angles P-C4'-P energy: -23.019 tors. eta vs tors. theta energy: -46.967 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: 9, replica: 5 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -537.541266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.541266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.841808 (E_RNA) where: Base-Base interactions energy: -392.215 where: short stacking energy: -146.844 Base-Backbone interact. energy: -0.161 local terms energy: -145.466362 where: bonds (distance) C4'-P energy: -23.297 bonds (distance) P-C4' energy: -21.200 flat angles C4'-P-C4' energy: -30.768 flat angles P-C4'-P energy: -22.810 tors. eta vs tors. theta energy: -47.392 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: 10, replica: 10 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -524.293017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.293017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.276920 (E_RNA) where: Base-Base interactions energy: -384.597 where: short stacking energy: -154.184 Base-Backbone interact. energy: -0.000 local terms energy: -140.679897 where: bonds (distance) C4'-P energy: -21.643 bonds (distance) P-C4' energy: -24.933 flat angles C4'-P-C4' energy: -28.914 flat angles P-C4'-P energy: -19.069 tors. eta vs tors. theta energy: -46.122 Dist. restrs. and SS energy: 0.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -595.459002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.459002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.517337 (E_RNA) where: Base-Base interactions energy: -432.175 where: short stacking energy: -162.676 Base-Backbone interact. energy: -0.003 local terms energy: -163.339460 where: bonds (distance) C4'-P energy: -24.261 bonds (distance) P-C4' energy: -32.723 flat angles C4'-P-C4' energy: -30.037 flat angles P-C4'-P energy: -25.166 tors. eta vs tors. theta energy: -51.151 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: 3 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -584.679356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.679356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.857126 (E_RNA) where: Base-Base interactions energy: -423.256 where: short stacking energy: -164.998 Base-Backbone interact. energy: -0.002 local terms energy: -161.598709 where: bonds (distance) C4'-P energy: -29.010 bonds (distance) P-C4' energy: -26.856 flat angles C4'-P-C4' energy: -32.807 flat angles P-C4'-P energy: -25.720 tors. eta vs tors. theta energy: -47.206 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -580.962466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.962466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.201438 (E_RNA) where: Base-Base interactions energy: -422.966 where: short stacking energy: -162.292 Base-Backbone interact. energy: -0.001 local terms energy: -158.710545 where: bonds (distance) C4'-P energy: -23.991 bonds (distance) P-C4' energy: -27.572 flat angles C4'-P-C4' energy: -30.531 flat angles P-C4'-P energy: -24.646 tors. eta vs tors. theta energy: -51.971 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.477 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -574.204436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.204436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.354446 (E_RNA) where: Base-Base interactions energy: -406.383 where: short stacking energy: -157.687 Base-Backbone interact. energy: -0.001 local terms energy: -167.970061 where: bonds (distance) C4'-P energy: -27.495 bonds (distance) P-C4' energy: -30.390 flat angles C4'-P-C4' energy: -33.927 flat angles P-C4'-P energy: -26.270 tors. eta vs tors. theta energy: -49.888 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: 9 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -558.843671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.843671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.307648 (E_RNA) where: Base-Base interactions energy: -413.628 where: short stacking energy: -159.317 Base-Backbone interact. energy: -0.032 local terms energy: -145.646960 where: bonds (distance) C4'-P energy: -18.084 bonds (distance) P-C4' energy: -24.507 flat angles C4'-P-C4' energy: -30.103 flat angles P-C4'-P energy: -23.515 tors. eta vs tors. theta energy: -49.438 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -548.571883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.571883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.386219 (E_RNA) where: Base-Base interactions energy: -399.613 where: short stacking energy: -155.466 Base-Backbone interact. energy: -0.004 local terms energy: -151.287362 where: bonds (distance) C4'-P energy: -26.648 bonds (distance) P-C4' energy: -26.859 flat angles C4'-P-C4' energy: -24.617 flat angles P-C4'-P energy: -24.056 tors. eta vs tors. theta energy: -49.108 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.518 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -554.324376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.324376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.272684 (E_RNA) where: Base-Base interactions energy: -396.477 where: short stacking energy: -149.984 Base-Backbone interact. energy: -0.002 local terms energy: -158.793323 where: bonds (distance) C4'-P energy: -25.915 bonds (distance) P-C4' energy: -27.087 flat angles C4'-P-C4' energy: -32.661 flat angles P-C4'-P energy: -22.741 tors. eta vs tors. theta energy: -50.389 Dist. restrs. and SS energy: 0.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -527.968166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.968166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.632077 (E_RNA) where: Base-Base interactions energy: -385.721 where: short stacking energy: -141.931 Base-Backbone interact. energy: -0.136 local terms energy: -142.774743 where: bonds (distance) C4'-P energy: -27.137 bonds (distance) P-C4' energy: -19.793 flat angles C4'-P-C4' energy: -28.057 flat angles P-C4'-P energy: -18.316 tors. eta vs tors. theta energy: -49.472 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: 9, replica: 5 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -525.662000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.662000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.077881 (E_RNA) where: Base-Base interactions energy: -393.128 where: short stacking energy: -144.073 Base-Backbone interact. energy: -0.045 local terms energy: -134.905769 where: bonds (distance) C4'-P energy: -14.805 bonds (distance) P-C4' energy: -21.897 flat angles C4'-P-C4' energy: -31.210 flat angles P-C4'-P energy: -19.024 tors. eta vs tors. theta energy: -47.971 Dist. restrs. and SS energy: 2.416 (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: 10 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -524.717944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.717944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.887979 (E_RNA) where: Base-Base interactions energy: -386.154 where: short stacking energy: -153.363 Base-Backbone interact. energy: -0.008 local terms energy: -139.725678 where: bonds (distance) C4'-P energy: -21.814 bonds (distance) P-C4' energy: -15.725 flat angles C4'-P-C4' energy: -30.663 flat angles P-C4'-P energy: -23.158 tors. eta vs tors. theta energy: -48.366 Dist. restrs. and SS energy: 1.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -591.543121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.543121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.964123 (E_RNA) where: Base-Base interactions energy: -427.043 where: short stacking energy: -166.175 Base-Backbone interact. energy: -0.008 local terms energy: -164.912141 where: bonds (distance) C4'-P energy: -30.114 bonds (distance) P-C4' energy: -27.843 flat angles C4'-P-C4' energy: -32.244 flat angles P-C4'-P energy: -24.880 tors. eta vs tors. theta energy: -49.831 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -590.378869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.378869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.902971 (E_RNA) where: Base-Base interactions energy: -429.316 where: short stacking energy: -168.528 Base-Backbone interact. energy: -0.001 local terms energy: -161.586337 where: bonds (distance) C4'-P energy: -20.663 bonds (distance) P-C4' energy: -29.396 flat angles C4'-P-C4' energy: -33.493 flat angles P-C4'-P energy: -26.736 tors. eta vs tors. theta energy: -51.297 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -578.206088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.206088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.735141 (E_RNA) where: Base-Base interactions energy: -426.689 where: short stacking energy: -168.959 Base-Backbone interact. energy: -0.002 local terms energy: -152.044403 where: bonds (distance) C4'-P energy: -23.911 bonds (distance) P-C4' energy: -26.446 flat angles C4'-P-C4' energy: -27.134 flat angles P-C4'-P energy: -23.700 tors. eta vs tors. theta energy: -50.853 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -576.232136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.232136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.300874 (E_RNA) where: Base-Base interactions energy: -414.461 where: short stacking energy: -154.462 Base-Backbone interact. energy: -0.010 local terms energy: -163.111874 where: bonds (distance) C4'-P energy: -24.865 bonds (distance) P-C4' energy: -33.202 flat angles C4'-P-C4' energy: -30.434 flat angles P-C4'-P energy: -23.275 tors. eta vs tors. theta energy: -51.336 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.282 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -555.886942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.886942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.242095 (E_RNA) where: Base-Base interactions energy: -406.632 where: short stacking energy: -156.108 Base-Backbone interact. energy: -0.008 local terms energy: -149.601954 where: bonds (distance) C4'-P energy: -24.898 bonds (distance) P-C4' energy: -22.848 flat angles C4'-P-C4' energy: -32.230 flat angles P-C4'-P energy: -21.474 tors. eta vs tors. theta energy: -48.152 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: 6, replica: 9 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -559.008143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.008143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.367339 (E_RNA) where: Base-Base interactions energy: -406.924 where: short stacking energy: -159.624 Base-Backbone interact. energy: -0.001 local terms energy: -152.442861 where: bonds (distance) C4'-P energy: -22.893 bonds (distance) P-C4' energy: -31.875 flat angles C4'-P-C4' energy: -32.199 flat angles P-C4'-P energy: -14.802 tors. eta vs tors. theta energy: -50.674 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: 7 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -546.210768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.210768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.677711 (E_RNA) where: Base-Base interactions energy: -401.298 where: short stacking energy: -149.829 Base-Backbone interact. energy: -0.000 local terms energy: -145.638843 where: bonds (distance) C4'-P energy: -19.749 bonds (distance) P-C4' energy: -23.565 flat angles C4'-P-C4' energy: -30.453 flat angles P-C4'-P energy: -23.148 tors. eta vs tors. theta energy: -48.724 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.259 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -548.499100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.499100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.765481 (E_RNA) where: Base-Base interactions energy: -414.728 where: short stacking energy: -160.383 Base-Backbone interact. energy: -0.003 local terms energy: -134.034260 where: bonds (distance) C4'-P energy: -24.002 bonds (distance) P-C4' energy: -16.986 flat angles C4'-P-C4' energy: -24.627 flat angles P-C4'-P energy: -18.555 tors. eta vs tors. theta energy: -49.865 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -530.462988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.462988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.960081 (E_RNA) where: Base-Base interactions energy: -381.834 where: short stacking energy: -144.628 Base-Backbone interact. energy: -0.000 local terms energy: -149.125287 where: bonds (distance) C4'-P energy: -25.969 bonds (distance) P-C4' energy: -25.239 flat angles C4'-P-C4' energy: -29.591 flat angles P-C4'-P energy: -19.515 tors. eta vs tors. theta energy: -48.812 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: 10, replica: 5 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -515.918414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.918414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.235362 (E_RNA) where: Base-Base interactions energy: -372.413 where: short stacking energy: -135.865 Base-Backbone interact. energy: -0.005 local terms energy: -143.817009 where: bonds (distance) C4'-P energy: -26.906 bonds (distance) P-C4' energy: -27.904 flat angles C4'-P-C4' energy: -22.596 flat angles P-C4'-P energy: -22.493 tors. eta vs tors. theta energy: -43.918 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: 3 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -591.580783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.580783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.732139 (E_RNA) where: Base-Base interactions energy: -430.038 where: short stacking energy: -162.409 Base-Backbone interact. energy: -0.001 local terms energy: -161.693515 where: bonds (distance) C4'-P energy: -22.721 bonds (distance) P-C4' energy: -31.243 flat angles C4'-P-C4' energy: -31.689 flat angles P-C4'-P energy: -24.614 tors. eta vs tors. theta energy: -51.427 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: 2, replica: 4 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -586.246139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.246139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.706503 (E_RNA) where: Base-Base interactions energy: -415.560 where: short stacking energy: -162.849 Base-Backbone interact. energy: -0.005 local terms energy: -171.141689 where: bonds (distance) C4'-P energy: -32.394 bonds (distance) P-C4' energy: -32.977 flat angles C4'-P-C4' energy: -35.459 flat angles P-C4'-P energy: -21.850 tors. eta vs tors. theta energy: -48.461 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: 3, replica: 8 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -581.158023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.158023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.368418 (E_RNA) where: Base-Base interactions energy: -416.886 where: short stacking energy: -163.859 Base-Backbone interact. energy: -0.002 local terms energy: -164.480662 where: bonds (distance) C4'-P energy: -27.592 bonds (distance) P-C4' energy: -30.953 flat angles C4'-P-C4' energy: -33.315 flat angles P-C4'-P energy: -23.454 tors. eta vs tors. theta energy: -49.167 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: 4, replica: 6 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -568.659655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.659655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.028796 (E_RNA) where: Base-Base interactions energy: -408.205 where: short stacking energy: -159.622 Base-Backbone interact. energy: -0.016 local terms energy: -160.808280 where: bonds (distance) C4'-P energy: -30.879 bonds (distance) P-C4' energy: -33.799 flat angles C4'-P-C4' energy: -26.448 flat angles P-C4'-P energy: -18.549 tors. eta vs tors. theta energy: -51.133 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: 2 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -556.642903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.642903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.223951 (E_RNA) where: Base-Base interactions energy: -408.193 where: short stacking energy: -159.337 Base-Backbone interact. energy: -0.001 local terms energy: -150.145825 where: bonds (distance) C4'-P energy: -24.376 bonds (distance) P-C4' energy: -19.110 flat angles C4'-P-C4' energy: -32.863 flat angles P-C4'-P energy: -24.952 tors. eta vs tors. theta energy: -48.845 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.115 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -563.072765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.072765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.324696 (E_RNA) where: Base-Base interactions energy: -408.996 where: short stacking energy: -155.257 Base-Backbone interact. energy: -0.003 local terms energy: -154.325731 where: bonds (distance) C4'-P energy: -22.144 bonds (distance) P-C4' energy: -27.733 flat angles C4'-P-C4' energy: -32.617 flat angles P-C4'-P energy: -21.293 tors. eta vs tors. theta energy: -50.539 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: 7 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -548.683181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.683181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.216659 (E_RNA) where: Base-Base interactions energy: -407.481 where: short stacking energy: -153.689 Base-Backbone interact. energy: -0.043 local terms energy: -142.577021 where: bonds (distance) C4'-P energy: -19.641 bonds (distance) P-C4' energy: -30.373 flat angles C4'-P-C4' energy: -22.319 flat angles P-C4'-P energy: -23.212 tors. eta vs tors. theta energy: -47.032 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.884 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -538.179701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.179701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.521910 (E_RNA) where: Base-Base interactions energy: -396.128 where: short stacking energy: -151.883 Base-Backbone interact. energy: -0.002 local terms energy: -142.392406 where: bonds (distance) C4'-P energy: -24.761 bonds (distance) P-C4' energy: -24.644 flat angles C4'-P-C4' energy: -26.153 flat angles P-C4'-P energy: -19.473 tors. eta vs tors. theta energy: -47.361 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -548.363963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.363963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.534685 (E_RNA) where: Base-Base interactions energy: -407.997 where: short stacking energy: -158.448 Base-Backbone interact. energy: -0.214 local terms energy: -140.323567 where: bonds (distance) C4'-P energy: -19.683 bonds (distance) P-C4' energy: -15.565 flat angles C4'-P-C4' energy: -30.909 flat angles P-C4'-P energy: -24.133 tors. eta vs tors. theta energy: -50.033 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: 10, replica: 5 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -515.749568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.749568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.862730 (E_RNA) where: Base-Base interactions energy: -390.935 where: short stacking energy: -143.495 Base-Backbone interact. energy: -0.065 local terms energy: -125.774861 where: bonds (distance) C4'-P energy: -15.654 bonds (distance) P-C4' energy: -11.140 flat angles C4'-P-C4' energy: -27.134 flat angles P-C4'-P energy: -24.595 tors. eta vs tors. theta energy: -47.251 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.912 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -593.229366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.229366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.742156 (E_RNA) where: Base-Base interactions energy: -424.975 where: short stacking energy: -162.523 Base-Backbone interact. energy: -0.212 local terms energy: -168.554993 where: bonds (distance) C4'-P energy: -31.484 bonds (distance) P-C4' energy: -28.204 flat angles C4'-P-C4' energy: -33.088 flat angles P-C4'-P energy: -26.029 tors. eta vs tors. theta energy: -49.750 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: 2, replica: 3 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -589.602684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.602684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.671777 (E_RNA) where: Base-Base interactions energy: -424.535 where: short stacking energy: -161.581 Base-Backbone interact. energy: -0.001 local terms energy: -165.135773 where: bonds (distance) C4'-P energy: -24.483 bonds (distance) P-C4' energy: -31.703 flat angles C4'-P-C4' energy: -32.208 flat angles P-C4'-P energy: -25.353 tors. eta vs tors. theta energy: -51.388 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: 8 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -573.330307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.330307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.960897 (E_RNA) where: Base-Base interactions energy: -413.415 where: short stacking energy: -162.559 Base-Backbone interact. energy: -0.153 local terms energy: -160.393454 where: bonds (distance) C4'-P energy: -30.937 bonds (distance) P-C4' energy: -28.866 flat angles C4'-P-C4' energy: -29.572 flat angles P-C4'-P energy: -24.399 tors. eta vs tors. theta energy: -46.619 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: 4, replica: 6 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -568.977738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.977738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.346863 (E_RNA) where: Base-Base interactions energy: -407.674 where: short stacking energy: -155.161 Base-Backbone interact. energy: -0.000 local terms energy: -161.672385 where: bonds (distance) C4'-P energy: -27.290 bonds (distance) P-C4' energy: -28.695 flat angles C4'-P-C4' energy: -32.843 flat angles P-C4'-P energy: -23.595 tors. eta vs tors. theta energy: -49.248 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: 2 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -556.966607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.966607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.075302 (E_RNA) where: Base-Base interactions energy: -409.030 where: short stacking energy: -151.087 Base-Backbone interact. energy: -0.417 local terms energy: -148.131913 where: bonds (distance) C4'-P energy: -24.032 bonds (distance) P-C4' energy: -22.317 flat angles C4'-P-C4' energy: -29.520 flat angles P-C4'-P energy: -25.225 tors. eta vs tors. theta energy: -47.037 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.504 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -557.789951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.789951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.287125 (E_RNA) where: Base-Base interactions energy: -413.791 where: short stacking energy: -153.586 Base-Backbone interact. energy: -0.000 local terms energy: -144.495618 where: bonds (distance) C4'-P energy: -23.693 bonds (distance) P-C4' energy: -19.021 flat angles C4'-P-C4' energy: -31.229 flat angles P-C4'-P energy: -24.022 tors. eta vs tors. theta energy: -46.532 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: 7, replica: 7 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -542.385837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.385837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.992155 (E_RNA) where: Base-Base interactions energy: -394.239 where: short stacking energy: -150.126 Base-Backbone interact. energy: -0.001 local terms energy: -150.020469 where: bonds (distance) C4'-P energy: -21.702 bonds (distance) P-C4' energy: -28.301 flat angles C4'-P-C4' energy: -29.804 flat angles P-C4'-P energy: -22.274 tors. eta vs tors. theta energy: -47.940 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.267 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -527.718081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.718081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.374488 (E_RNA) where: Base-Base interactions energy: -389.709 where: short stacking energy: -143.996 Base-Backbone interact. energy: -0.038 local terms energy: -138.627812 where: bonds (distance) C4'-P energy: -24.780 bonds (distance) P-C4' energy: -22.351 flat angles C4'-P-C4' energy: -28.829 flat angles P-C4'-P energy: -16.445 tors. eta vs tors. theta energy: -46.223 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: 9, replica: 5 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -523.869461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.869461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.895037 (E_RNA) where: Base-Base interactions energy: -393.226 where: short stacking energy: -151.575 Base-Backbone interact. energy: -0.363 local terms energy: -133.212616 where: bonds (distance) C4'-P energy: -17.479 bonds (distance) P-C4' energy: -26.630 flat angles C4'-P-C4' energy: -28.098 flat angles P-C4'-P energy: -14.644 tors. eta vs tors. theta energy: -46.361 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.906 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -532.224346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.224346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.376282 (E_RNA) where: Base-Base interactions energy: -393.416 where: short stacking energy: -152.692 Base-Backbone interact. energy: 0.729 local terms energy: -140.689262 where: bonds (distance) C4'-P energy: -22.441 bonds (distance) P-C4' energy: -19.515 flat angles C4'-P-C4' energy: -31.494 flat angles P-C4'-P energy: -21.612 tors. eta vs tors. theta energy: -45.627 Dist. restrs. and SS energy: 1.152 (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: 279 Temperature: 0.900000 Total energy: -592.059566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.059566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.153916 (E_RNA) where: Base-Base interactions energy: -428.069 where: short stacking energy: -163.562 Base-Backbone interact. energy: -0.002 local terms energy: -164.083057 where: bonds (distance) C4'-P energy: -20.115 bonds (distance) P-C4' energy: -32.421 flat angles C4'-P-C4' energy: -33.609 flat angles P-C4'-P energy: -26.018 tors. eta vs tors. theta energy: -51.921 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: 2, replica: 8 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -575.324008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.324008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.499111 (E_RNA) where: Base-Base interactions energy: -425.160 where: short stacking energy: -167.962 Base-Backbone interact. energy: -0.006 local terms energy: -150.332781 where: bonds (distance) C4'-P energy: -27.029 bonds (distance) P-C4' energy: -21.272 flat angles C4'-P-C4' energy: -32.900 flat angles P-C4'-P energy: -21.809 tors. eta vs tors. theta energy: -47.322 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: 3, replica: 3 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -582.799271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.799271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.992541 (E_RNA) where: Base-Base interactions energy: -422.207 where: short stacking energy: -162.998 Base-Backbone interact. energy: -0.001 local terms energy: -160.784796 where: bonds (distance) C4'-P energy: -23.927 bonds (distance) P-C4' energy: -32.010 flat angles C4'-P-C4' energy: -28.557 flat angles P-C4'-P energy: -27.447 tors. eta vs tors. theta energy: -48.844 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -558.045050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.045050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.441059 (E_RNA) where: Base-Base interactions energy: -410.319 where: short stacking energy: -157.005 Base-Backbone interact. energy: -0.001 local terms energy: -148.121519 where: bonds (distance) C4'-P energy: -21.426 bonds (distance) P-C4' energy: -25.074 flat angles C4'-P-C4' energy: -31.429 flat angles P-C4'-P energy: -21.971 tors. eta vs tors. theta energy: -48.222 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: 6 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -560.004440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.004440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.195703 (E_RNA) where: Base-Base interactions energy: -409.263 where: short stacking energy: -154.570 Base-Backbone interact. energy: -0.001 local terms energy: -150.932213 where: bonds (distance) C4'-P energy: -28.751 bonds (distance) P-C4' energy: -22.155 flat angles C4'-P-C4' energy: -29.136 flat angles P-C4'-P energy: -21.007 tors. eta vs tors. theta energy: -49.883 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: 7 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -553.871701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.871701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.133207 (E_RNA) where: Base-Base interactions energy: -404.742 where: short stacking energy: -151.893 Base-Backbone interact. energy: -0.003 local terms energy: -149.953086 where: bonds (distance) C4'-P energy: -22.066 bonds (distance) P-C4' energy: -27.439 flat angles C4'-P-C4' energy: -29.604 flat angles P-C4'-P energy: -22.812 tors. eta vs tors. theta energy: -48.033 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.566 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -549.554601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.554601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.938912 (E_RNA) where: Base-Base interactions energy: -413.484 where: short stacking energy: -152.004 Base-Backbone interact. energy: -0.035 local terms energy: -136.420667 where: bonds (distance) C4'-P energy: -18.601 bonds (distance) P-C4' energy: -22.402 flat angles C4'-P-C4' energy: -28.136 flat angles P-C4'-P energy: -18.960 tors. eta vs tors. theta energy: -48.322 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: 5 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -535.996790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.996790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.494613 (E_RNA) where: Base-Base interactions energy: -395.011 where: short stacking energy: -159.216 Base-Backbone interact. energy: -0.006 local terms energy: -142.630953 where: bonds (distance) C4'-P energy: -16.158 bonds (distance) P-C4' energy: -26.363 flat angles C4'-P-C4' energy: -29.039 flat angles P-C4'-P energy: -23.791 tors. eta vs tors. theta energy: -47.280 Dist. restrs. and SS energy: 1.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.153 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -537.843061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.843061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.234294 (E_RNA) where: Base-Base interactions energy: -394.470 where: short stacking energy: -148.915 Base-Backbone interact. energy: -0.051 local terms energy: -143.713023 where: bonds (distance) C4'-P energy: -23.817 bonds (distance) P-C4' energy: -22.063 flat angles C4'-P-C4' energy: -28.582 flat angles P-C4'-P energy: -20.918 tors. eta vs tors. theta energy: -48.333 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -538.125557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.125557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.747843 (E_RNA) where: Base-Base interactions energy: -405.500 where: short stacking energy: -153.169 Base-Backbone interact. energy: -0.002 local terms energy: -133.245299 where: bonds (distance) C4'-P energy: -24.144 bonds (distance) P-C4' energy: -14.427 flat angles C4'-P-C4' energy: -30.940 flat angles P-C4'-P energy: -17.759 tors. eta vs tors. theta energy: -45.975 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: 1, replica: 8 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -582.207148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.207148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.245873 (E_RNA) where: Base-Base interactions energy: -427.263 where: short stacking energy: -160.792 Base-Backbone interact. energy: -0.042 local terms energy: -154.940282 where: bonds (distance) C4'-P energy: -27.577 bonds (distance) P-C4' energy: -25.761 flat angles C4'-P-C4' energy: -31.605 flat angles P-C4'-P energy: -22.265 tors. eta vs tors. theta energy: -47.732 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: 4 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -598.364230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.364230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.708878 (E_RNA) where: Base-Base interactions energy: -432.561 where: short stacking energy: -167.563 Base-Backbone interact. energy: -0.156 local terms energy: -165.991859 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -29.532 flat angles C4'-P-C4' energy: -35.440 flat angles P-C4'-P energy: -24.556 tors. eta vs tors. theta energy: -52.396 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -574.066382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.066382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.271366 (E_RNA) where: Base-Base interactions energy: -421.881 where: short stacking energy: -161.729 Base-Backbone interact. energy: -0.042 local terms energy: -152.348101 where: bonds (distance) C4'-P energy: -31.890 bonds (distance) P-C4' energy: -16.656 flat angles C4'-P-C4' energy: -30.222 flat angles P-C4'-P energy: -24.545 tors. eta vs tors. theta energy: -49.035 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: 4, replica: 2 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -574.524212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.524212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.161595 (E_RNA) where: Base-Base interactions energy: -411.418 where: short stacking energy: -160.532 Base-Backbone interact. energy: -0.014 local terms energy: -163.729364 where: bonds (distance) C4'-P energy: -28.541 bonds (distance) P-C4' energy: -25.092 flat angles C4'-P-C4' energy: -33.243 flat angles P-C4'-P energy: -26.850 tors. eta vs tors. theta energy: -50.004 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -559.530027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.530027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.567707 (E_RNA) where: Base-Base interactions energy: -415.643 where: short stacking energy: -161.279 Base-Backbone interact. energy: -0.001 local terms energy: -143.923809 where: bonds (distance) C4'-P energy: -25.189 bonds (distance) P-C4' energy: -27.399 flat angles C4'-P-C4' energy: -24.230 flat angles P-C4'-P energy: -19.384 tors. eta vs tors. theta energy: -47.721 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: 7 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -558.821539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.821539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.814306 (E_RNA) where: Base-Base interactions energy: -402.002 where: short stacking energy: -155.852 Base-Backbone interact. energy: -0.159 local terms energy: -157.653655 where: bonds (distance) C4'-P energy: -28.275 bonds (distance) P-C4' energy: -22.304 flat angles C4'-P-C4' energy: -35.430 flat angles P-C4'-P energy: -21.845 tors. eta vs tors. theta energy: -49.800 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: 7, replica: 9 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -558.293990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.293990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.579967 (E_RNA) where: Base-Base interactions energy: -414.079 where: short stacking energy: -159.512 Base-Backbone interact. energy: -0.010 local terms energy: -144.491100 where: bonds (distance) C4'-P energy: -25.311 bonds (distance) P-C4' energy: -25.136 flat angles C4'-P-C4' energy: -29.135 flat angles P-C4'-P energy: -17.853 tors. eta vs tors. theta energy: -47.056 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: 8, replica: 5 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -542.660264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.660264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.950372 (E_RNA) where: Base-Base interactions energy: -401.718 where: short stacking energy: -146.818 Base-Backbone interact. energy: -0.043 local terms energy: -141.189311 where: bonds (distance) C4'-P energy: -13.537 bonds (distance) P-C4' energy: -23.546 flat angles C4'-P-C4' energy: -29.973 flat angles P-C4'-P energy: -25.499 tors. eta vs tors. theta energy: -48.635 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: 9, replica: 1 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -540.536868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.536868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.104728 (E_RNA) where: Base-Base interactions energy: -390.887 where: short stacking energy: -149.342 Base-Backbone interact. energy: -0.001 local terms energy: -150.217012 where: bonds (distance) C4'-P energy: -26.718 bonds (distance) P-C4' energy: -26.379 flat angles C4'-P-C4' energy: -30.367 flat angles P-C4'-P energy: -16.577 tors. eta vs tors. theta energy: -50.176 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -535.860288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.860288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.155847 (E_RNA) where: Base-Base interactions energy: -387.770 where: short stacking energy: -146.302 Base-Backbone interact. energy: -0.001 local terms energy: -148.384434 where: bonds (distance) C4'-P energy: -22.541 bonds (distance) P-C4' energy: -22.555 flat angles C4'-P-C4' energy: -29.801 flat angles P-C4'-P energy: -24.234 tors. eta vs tors. theta energy: -49.254 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -585.717772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.717772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.824037 (E_RNA) where: Base-Base interactions energy: -424.848 where: short stacking energy: -159.229 Base-Backbone interact. energy: -0.016 local terms energy: -160.960227 where: bonds (distance) C4'-P energy: -29.498 bonds (distance) P-C4' energy: -28.053 flat angles C4'-P-C4' energy: -35.092 flat angles P-C4'-P energy: -21.162 tors. eta vs tors. theta energy: -47.155 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -584.056015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.056015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.558176 (E_RNA) where: Base-Base interactions energy: -424.644 where: short stacking energy: -163.998 Base-Backbone interact. energy: 0.403 local terms energy: -160.317167 where: bonds (distance) C4'-P energy: -30.055 bonds (distance) P-C4' energy: -24.627 flat angles C4'-P-C4' energy: -29.180 flat angles P-C4'-P energy: -28.172 tors. eta vs tors. theta energy: -48.283 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: 3, replica: 4 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -574.965975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.965975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.047109 (E_RNA) where: Base-Base interactions energy: -424.882 where: short stacking energy: -163.667 Base-Backbone interact. energy: -0.003 local terms energy: -150.161500 where: bonds (distance) C4'-P energy: -18.767 bonds (distance) P-C4' energy: -24.486 flat angles C4'-P-C4' energy: -31.221 flat angles P-C4'-P energy: -27.711 tors. eta vs tors. theta energy: -47.976 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: 2 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -571.322433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.322433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.271064 (E_RNA) where: Base-Base interactions energy: -407.985 where: short stacking energy: -156.365 Base-Backbone interact. energy: -0.631 local terms energy: -163.654840 where: bonds (distance) C4'-P energy: -29.080 bonds (distance) P-C4' energy: -28.768 flat angles C4'-P-C4' energy: -31.199 flat angles P-C4'-P energy: -23.255 tors. eta vs tors. theta energy: -51.353 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -562.297279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.297279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.892084 (E_RNA) where: Base-Base interactions energy: -402.690 where: short stacking energy: -153.725 Base-Backbone interact. energy: -0.158 local terms energy: -160.044199 where: bonds (distance) C4'-P energy: -21.759 bonds (distance) P-C4' energy: -28.504 flat angles C4'-P-C4' energy: -32.746 flat angles P-C4'-P energy: -24.431 tors. eta vs tors. theta energy: -52.603 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -562.121780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.121780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.420699 (E_RNA) where: Base-Base interactions energy: -414.557 where: short stacking energy: -157.198 Base-Backbone interact. energy: -0.160 local terms energy: -147.702863 where: bonds (distance) C4'-P energy: -25.822 bonds (distance) P-C4' energy: -22.204 flat angles C4'-P-C4' energy: -28.729 flat angles P-C4'-P energy: -21.955 tors. eta vs tors. theta energy: -48.992 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: 9 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -544.889388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.889388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.154735 (E_RNA) where: Base-Base interactions energy: -400.246 where: short stacking energy: -149.831 Base-Backbone interact. energy: -0.016 local terms energy: -144.892912 where: bonds (distance) C4'-P energy: -24.955 bonds (distance) P-C4' energy: -26.790 flat angles C4'-P-C4' energy: -28.960 flat angles P-C4'-P energy: -17.730 tors. eta vs tors. theta energy: -46.459 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: 8, replica: 5 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -558.311759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.311759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.093132 (E_RNA) where: Base-Base interactions energy: -402.207 where: short stacking energy: -155.191 Base-Backbone interact. energy: -0.000 local terms energy: -156.885578 where: bonds (distance) C4'-P energy: -26.416 bonds (distance) P-C4' energy: -30.306 flat angles C4'-P-C4' energy: -28.509 flat angles P-C4'-P energy: -22.912 tors. eta vs tors. theta energy: -48.743 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -531.512827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.512827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.759163 (E_RNA) where: Base-Base interactions energy: -395.067 where: short stacking energy: -145.921 Base-Backbone interact. energy: -0.004 local terms energy: -136.688090 where: bonds (distance) C4'-P energy: -13.339 bonds (distance) P-C4' energy: -25.466 flat angles C4'-P-C4' energy: -31.204 flat angles P-C4'-P energy: -18.680 tors. eta vs tors. theta energy: -47.998 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: 10, replica: 10 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -516.115892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.115892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.836713 (E_RNA) where: Base-Base interactions energy: -385.802 where: short stacking energy: -143.093 Base-Backbone interact. energy: 1.107 local terms energy: -132.142320 where: bonds (distance) C4'-P energy: -14.204 bonds (distance) P-C4' energy: -26.445 flat angles C4'-P-C4' energy: -25.715 flat angles P-C4'-P energy: -19.642 tors. eta vs tors. theta energy: -46.137 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: 1, replica: 3 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -591.242120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.242120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.386510 (E_RNA) where: Base-Base interactions energy: -422.819 where: short stacking energy: -156.606 Base-Backbone interact. energy: -0.043 local terms energy: -168.523975 where: bonds (distance) C4'-P energy: -33.393 bonds (distance) P-C4' energy: -31.748 flat angles C4'-P-C4' energy: -30.125 flat angles P-C4'-P energy: -22.257 tors. eta vs tors. theta energy: -51.001 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: 8 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -580.975608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.975608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.250583 (E_RNA) where: Base-Base interactions energy: -421.714 where: short stacking energy: -159.913 Base-Backbone interact. energy: -0.031 local terms energy: -160.220150 where: bonds (distance) C4'-P energy: -29.351 bonds (distance) P-C4' energy: -29.497 flat angles C4'-P-C4' energy: -30.572 flat angles P-C4'-P energy: -24.672 tors. eta vs tors. theta energy: -46.128 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.715 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -577.053587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.053587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.711978 (E_RNA) where: Base-Base interactions energy: -413.261 where: short stacking energy: -158.240 Base-Backbone interact. energy: -0.125 local terms energy: -164.325750 where: bonds (distance) C4'-P energy: -29.877 bonds (distance) P-C4' energy: -30.664 flat angles C4'-P-C4' energy: -28.549 flat angles P-C4'-P energy: -24.835 tors. eta vs tors. theta energy: -50.401 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -570.555200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.555200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.743303 (E_RNA) where: Base-Base interactions energy: -423.589 where: short stacking energy: -160.335 Base-Backbone interact. energy: -0.000 local terms energy: -147.153497 where: bonds (distance) C4'-P energy: -22.031 bonds (distance) P-C4' energy: -28.105 flat angles C4'-P-C4' energy: -29.321 flat angles P-C4'-P energy: -19.929 tors. eta vs tors. theta energy: -47.767 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: 5, replica: 7 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -564.475755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.475755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.882395 (E_RNA) where: Base-Base interactions energy: -402.839 where: short stacking energy: -149.849 Base-Backbone interact. energy: -0.000 local terms energy: -162.043459 where: bonds (distance) C4'-P energy: -23.747 bonds (distance) P-C4' energy: -30.801 flat angles C4'-P-C4' energy: -33.324 flat angles P-C4'-P energy: -25.004 tors. eta vs tors. theta energy: -49.168 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: 6 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -565.340127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.340127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.634374 (E_RNA) where: Base-Base interactions energy: -404.985 where: short stacking energy: -152.750 Base-Backbone interact. energy: -0.003 local terms energy: -160.934084 where: bonds (distance) C4'-P energy: -26.110 bonds (distance) P-C4' energy: -24.816 flat angles C4'-P-C4' energy: -34.878 flat angles P-C4'-P energy: -22.505 tors. eta vs tors. theta energy: -52.626 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -564.462292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.462292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.824642 (E_RNA) where: Base-Base interactions energy: -409.379 where: short stacking energy: -161.243 Base-Backbone interact. energy: -0.041 local terms energy: -155.404613 where: bonds (distance) C4'-P energy: -28.287 bonds (distance) P-C4' energy: -27.344 flat angles C4'-P-C4' energy: -30.087 flat angles P-C4'-P energy: -21.265 tors. eta vs tors. theta energy: -48.422 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: 8, replica: 9 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -538.889183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.889183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.110956 (E_RNA) where: Base-Base interactions energy: -398.906 where: short stacking energy: -159.371 Base-Backbone interact. energy: -0.011 local terms energy: -141.193386 where: bonds (distance) C4'-P energy: -20.855 bonds (distance) P-C4' energy: -27.348 flat angles C4'-P-C4' energy: -26.485 flat angles P-C4'-P energy: -20.392 tors. eta vs tors. theta energy: -46.113 Dist. restrs. and SS energy: 1.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -532.430734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.430734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.467278 (E_RNA) where: Base-Base interactions energy: -394.281 where: short stacking energy: -154.849 Base-Backbone interact. energy: -0.004 local terms energy: -139.181871 where: bonds (distance) C4'-P energy: -17.145 bonds (distance) P-C4' energy: -28.487 flat angles C4'-P-C4' energy: -26.177 flat angles P-C4'-P energy: -18.373 tors. eta vs tors. theta energy: -49.000 Dist. restrs. and SS energy: 1.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -514.923046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.923046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.580786 (E_RNA) where: Base-Base interactions energy: -391.607 where: short stacking energy: -146.716 Base-Backbone interact. energy: -0.002 local terms energy: -123.972506 where: bonds (distance) C4'-P energy: -14.134 bonds (distance) P-C4' energy: -18.969 flat angles C4'-P-C4' energy: -26.990 flat angles P-C4'-P energy: -18.870 tors. eta vs tors. theta energy: -45.009 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: 1, replica: 3 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -588.285912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.285912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.587078 (E_RNA) where: Base-Base interactions energy: -425.751 where: short stacking energy: -165.212 Base-Backbone interact. energy: -0.001 local terms energy: -162.835114 where: bonds (distance) C4'-P energy: -28.823 bonds (distance) P-C4' energy: -28.026 flat angles C4'-P-C4' energy: -29.751 flat angles P-C4'-P energy: -25.396 tors. eta vs tors. theta energy: -50.840 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: 2, replica: 2 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -585.438496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.438496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.809732 (E_RNA) where: Base-Base interactions energy: -423.692 where: short stacking energy: -163.156 Base-Backbone interact. energy: -0.000 local terms energy: -162.117690 where: bonds (distance) C4'-P energy: -24.854 bonds (distance) P-C4' energy: -27.750 flat angles C4'-P-C4' energy: -34.727 flat angles P-C4'-P energy: -25.381 tors. eta vs tors. theta energy: -49.406 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: 3, replica: 8 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -575.547773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.547773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.853525 (E_RNA) where: Base-Base interactions energy: -421.488 where: short stacking energy: -164.491 Base-Backbone interact. energy: -0.001 local terms energy: -154.365168 where: bonds (distance) C4'-P energy: -20.481 bonds (distance) P-C4' energy: -28.393 flat angles C4'-P-C4' energy: -29.997 flat angles P-C4'-P energy: -26.787 tors. eta vs tors. theta energy: -48.706 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: 4, replica: 4 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -576.744474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.744474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.083460 (E_RNA) where: Base-Base interactions energy: -417.429 where: short stacking energy: -152.613 Base-Backbone interact. energy: -0.001 local terms energy: -159.653194 where: bonds (distance) C4'-P energy: -29.793 bonds (distance) P-C4' energy: -28.008 flat angles C4'-P-C4' energy: -27.549 flat angles P-C4'-P energy: -25.014 tors. eta vs tors. theta energy: -49.289 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: 5, replica: 7 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -564.516686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.516686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.154077 (E_RNA) where: Base-Base interactions energy: -411.066 where: short stacking energy: -158.997 Base-Backbone interact. energy: -0.004 local terms energy: -154.104179 where: bonds (distance) C4'-P energy: -22.505 bonds (distance) P-C4' energy: -24.432 flat angles C4'-P-C4' energy: -30.329 flat angles P-C4'-P energy: -26.529 tors. eta vs tors. theta energy: -50.309 Dist. restrs. and SS energy: 0.637 (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: 283 Temperature: 1.150000 Total energy: -557.321638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.321638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.783613 (E_RNA) where: Base-Base interactions energy: -410.342 where: short stacking energy: -155.247 Base-Backbone interact. energy: -0.002 local terms energy: -147.439611 where: bonds (distance) C4'-P energy: -20.986 bonds (distance) P-C4' energy: -29.551 flat angles C4'-P-C4' energy: -28.288 flat angles P-C4'-P energy: -19.509 tors. eta vs tors. theta energy: -49.105 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: 7, replica: 6 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -555.997135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.997135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.591361 (E_RNA) where: Base-Base interactions energy: -406.133 where: short stacking energy: -153.179 Base-Backbone interact. energy: -0.007 local terms energy: -150.471903 where: bonds (distance) C4'-P energy: -23.144 bonds (distance) P-C4' energy: -27.006 flat angles C4'-P-C4' energy: -32.098 flat angles P-C4'-P energy: -22.199 tors. eta vs tors. theta energy: -46.025 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -545.077190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.077190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.603475 (E_RNA) where: Base-Base interactions energy: -404.296 where: short stacking energy: -156.829 Base-Backbone interact. energy: -0.006 local terms energy: -141.300790 where: bonds (distance) C4'-P energy: -22.625 bonds (distance) P-C4' energy: -22.429 flat angles C4'-P-C4' energy: -31.371 flat angles P-C4'-P energy: -16.353 tors. eta vs tors. theta energy: -48.523 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: 9, replica: 9 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -529.423576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.423576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.089231 (E_RNA) where: Base-Base interactions energy: -399.491 where: short stacking energy: -151.957 Base-Backbone interact. energy: -0.036 local terms energy: -130.562590 where: bonds (distance) C4'-P energy: -16.977 bonds (distance) P-C4' energy: -20.264 flat angles C4'-P-C4' energy: -26.804 flat angles P-C4'-P energy: -16.859 tors. eta vs tors. theta energy: -49.658 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: 10, replica: 1 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -522.828134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.828134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.240937 (E_RNA) where: Base-Base interactions energy: -378.603 where: short stacking energy: -132.856 Base-Backbone interact. energy: -0.002 local terms energy: -144.635324 where: bonds (distance) C4'-P energy: -20.898 bonds (distance) P-C4' energy: -26.158 flat angles C4'-P-C4' energy: -29.139 flat angles P-C4'-P energy: -21.294 tors. eta vs tors. theta energy: -47.146 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: 1, replica: 2 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -594.113289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.113289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.417918 (E_RNA) where: Base-Base interactions energy: -433.271 where: short stacking energy: -162.684 Base-Backbone interact. energy: -0.001 local terms energy: -161.146493 where: bonds (distance) C4'-P energy: -23.800 bonds (distance) P-C4' energy: -29.083 flat angles C4'-P-C4' energy: -32.717 flat angles P-C4'-P energy: -24.114 tors. eta vs tors. theta energy: -51.433 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: 3 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -590.418872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.418872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.671126 (E_RNA) where: Base-Base interactions energy: -421.259 where: short stacking energy: -163.744 Base-Backbone interact. energy: -0.003 local terms energy: -169.409651 where: bonds (distance) C4'-P energy: -31.424 bonds (distance) P-C4' energy: -30.925 flat angles C4'-P-C4' energy: -33.021 flat angles P-C4'-P energy: -21.051 tors. eta vs tors. theta energy: -52.989 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: 4 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -582.472027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.472027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.146460 (E_RNA) where: Base-Base interactions energy: -416.438 where: short stacking energy: -161.522 Base-Backbone interact. energy: -0.001 local terms energy: -166.707575 where: bonds (distance) C4'-P energy: -30.865 bonds (distance) P-C4' energy: -29.184 flat angles C4'-P-C4' energy: -34.165 flat angles P-C4'-P energy: -23.886 tors. eta vs tors. theta energy: -48.608 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: 4, replica: 8 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -573.102798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.102798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.363190 (E_RNA) where: Base-Base interactions energy: -411.137 where: short stacking energy: -151.171 Base-Backbone interact. energy: -0.240 local terms energy: -161.985695 where: bonds (distance) C4'-P energy: -28.136 bonds (distance) P-C4' energy: -24.472 flat angles C4'-P-C4' energy: -34.874 flat angles P-C4'-P energy: -24.826 tors. eta vs tors. theta energy: -49.678 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: 7 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -567.820607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.820607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.008309 (E_RNA) where: Base-Base interactions energy: -419.056 where: short stacking energy: -160.460 Base-Backbone interact. energy: -0.004 local terms energy: -149.534576 where: bonds (distance) C4'-P energy: -25.673 bonds (distance) P-C4' energy: -23.619 flat angles C4'-P-C4' energy: -30.473 flat angles P-C4'-P energy: -19.267 tors. eta vs tors. theta energy: -50.503 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.586 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -555.651535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.651535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.897466 (E_RNA) where: Base-Base interactions energy: -410.327 where: short stacking energy: -157.756 Base-Backbone interact. energy: -0.004 local terms energy: -145.565925 where: bonds (distance) C4'-P energy: -25.946 bonds (distance) P-C4' energy: -24.633 flat angles C4'-P-C4' energy: -26.377 flat angles P-C4'-P energy: -19.494 tors. eta vs tors. theta energy: -49.115 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: 7, replica: 10 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -544.742981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.742981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.947721 (E_RNA) where: Base-Base interactions energy: -401.232 where: short stacking energy: -143.318 Base-Backbone interact. energy: -0.023 local terms energy: -143.692465 where: bonds (distance) C4'-P energy: -26.479 bonds (distance) P-C4' energy: -18.649 flat angles C4'-P-C4' energy: -29.661 flat angles P-C4'-P energy: -17.895 tors. eta vs tors. theta energy: -51.009 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -542.271659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.271659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.243089 (E_RNA) where: Base-Base interactions energy: -397.508 where: short stacking energy: -154.712 Base-Backbone interact. energy: -0.003 local terms energy: -146.856586 where: bonds (distance) C4'-P energy: -22.431 bonds (distance) P-C4' energy: -25.949 flat angles C4'-P-C4' energy: -33.160 flat angles P-C4'-P energy: -15.117 tors. eta vs tors. theta energy: -50.199 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.124 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -524.956671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.956671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.748586 (E_RNA) where: Base-Base interactions energy: -384.360 where: short stacking energy: -150.423 Base-Backbone interact. energy: -0.008 local terms energy: -141.381002 where: bonds (distance) C4'-P energy: -22.596 bonds (distance) P-C4' energy: -21.765 flat angles C4'-P-C4' energy: -31.922 flat angles P-C4'-P energy: -18.806 tors. eta vs tors. theta energy: -46.292 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -525.117046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.117046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.818524 (E_RNA) where: Base-Base interactions energy: -394.245 where: short stacking energy: -149.026 Base-Backbone interact. energy: -0.156 local terms energy: -131.417031 where: bonds (distance) C4'-P energy: -14.242 bonds (distance) P-C4' energy: -19.342 flat angles C4'-P-C4' energy: -30.944 flat angles P-C4'-P energy: -20.097 tors. eta vs tors. theta energy: -46.791 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: 2 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -590.655751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.655751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.758072 (E_RNA) where: Base-Base interactions energy: -426.203 where: short stacking energy: -162.908 Base-Backbone interact. energy: -0.001 local terms energy: -164.553768 where: bonds (distance) C4'-P energy: -24.878 bonds (distance) P-C4' energy: -29.306 flat angles C4'-P-C4' energy: -32.661 flat angles P-C4'-P energy: -28.532 tors. eta vs tors. theta energy: -49.177 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: 3 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -582.364446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.364446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.724647 (E_RNA) where: Base-Base interactions energy: -424.267 where: short stacking energy: -161.869 Base-Backbone interact. energy: -0.000 local terms energy: -158.457179 where: bonds (distance) C4'-P energy: -24.344 bonds (distance) P-C4' energy: -30.475 flat angles C4'-P-C4' energy: -32.335 flat angles P-C4'-P energy: -20.805 tors. eta vs tors. theta energy: -50.498 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: 4 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -584.908281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.908281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.992765 (E_RNA) where: Base-Base interactions energy: -427.203 where: short stacking energy: -162.942 Base-Backbone interact. energy: -0.005 local terms energy: -157.784467 where: bonds (distance) C4'-P energy: -24.706 bonds (distance) P-C4' energy: -25.053 flat angles C4'-P-C4' energy: -31.020 flat angles P-C4'-P energy: -25.105 tors. eta vs tors. theta energy: -51.900 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: 4, replica: 7 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -571.647309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.647309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.673881 (E_RNA) where: Base-Base interactions energy: -413.189 where: short stacking energy: -157.502 Base-Backbone interact. energy: -0.003 local terms energy: -158.482329 where: bonds (distance) C4'-P energy: -27.262 bonds (distance) P-C4' energy: -25.068 flat angles C4'-P-C4' energy: -33.109 flat angles P-C4'-P energy: -23.253 tors. eta vs tors. theta energy: -49.790 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: 8 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -572.014477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.014477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.307508 (E_RNA) where: Base-Base interactions energy: -418.593 where: short stacking energy: -163.793 Base-Backbone interact. energy: -0.002 local terms energy: -153.712968 where: bonds (distance) C4'-P energy: -23.631 bonds (distance) P-C4' energy: -25.604 flat angles C4'-P-C4' energy: -30.391 flat angles P-C4'-P energy: -25.300 tors. eta vs tors. theta energy: -48.787 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -547.321245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.321245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.694779 (E_RNA) where: Base-Base interactions energy: -396.807 where: short stacking energy: -145.141 Base-Backbone interact. energy: -0.021 local terms energy: -150.867250 where: bonds (distance) C4'-P energy: -24.402 bonds (distance) P-C4' energy: -28.784 flat angles C4'-P-C4' energy: -28.904 flat angles P-C4'-P energy: -19.962 tors. eta vs tors. theta energy: -48.815 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: 5 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -551.502402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.502402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.902960 (E_RNA) where: Base-Base interactions energy: -414.908 where: short stacking energy: -157.390 Base-Backbone interact. energy: -0.001 local terms energy: -136.993890 where: bonds (distance) C4'-P energy: -24.955 bonds (distance) P-C4' energy: -20.478 flat angles C4'-P-C4' energy: -27.349 flat angles P-C4'-P energy: -17.685 tors. eta vs tors. theta energy: -46.527 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: 6 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -552.574420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.574420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.980638 (E_RNA) where: Base-Base interactions energy: -396.875 where: short stacking energy: -152.902 Base-Backbone interact. energy: -0.003 local terms energy: -156.568342 where: bonds (distance) C4'-P energy: -27.952 bonds (distance) P-C4' energy: -27.974 flat angles C4'-P-C4' energy: -29.472 flat angles P-C4'-P energy: -21.853 tors. eta vs tors. theta energy: -49.317 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.465 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -530.312566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.312566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.661024 (E_RNA) where: Base-Base interactions energy: -395.749 where: short stacking energy: -153.648 Base-Backbone interact. energy: -0.004 local terms energy: -134.908194 where: bonds (distance) C4'-P energy: -26.638 bonds (distance) P-C4' energy: -23.060 flat angles C4'-P-C4' energy: -23.520 flat angles P-C4'-P energy: -16.473 tors. eta vs tors. theta energy: -45.217 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: 1 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -550.047010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.047010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.152750 (E_RNA) where: Base-Base interactions energy: -406.964 where: short stacking energy: -153.232 Base-Backbone interact. energy: -0.002 local terms energy: -143.186991 where: bonds (distance) C4'-P energy: -15.338 bonds (distance) P-C4' energy: -25.787 flat angles C4'-P-C4' energy: -31.726 flat angles P-C4'-P energy: -22.639 tors. eta vs tors. theta energy: -47.697 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: 1, replica: 3 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -586.583461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.583461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.854858 (E_RNA) where: Base-Base interactions energy: -426.795 where: short stacking energy: -164.892 Base-Backbone interact. energy: -0.004 local terms energy: -160.055412 where: bonds (distance) C4'-P energy: -31.973 bonds (distance) P-C4' energy: -20.144 flat angles C4'-P-C4' energy: -32.676 flat angles P-C4'-P energy: -25.820 tors. eta vs tors. theta energy: -49.442 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -592.169727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.169727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.490247 (E_RNA) where: Base-Base interactions energy: -420.364 where: short stacking energy: -161.161 Base-Backbone interact. energy: -0.001 local terms energy: -172.125246 where: bonds (distance) C4'-P energy: -30.692 bonds (distance) P-C4' energy: -30.191 flat angles C4'-P-C4' energy: -34.876 flat angles P-C4'-P energy: -25.109 tors. eta vs tors. theta energy: -51.257 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: 7 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -578.612863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.612863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.776589 (E_RNA) where: Base-Base interactions energy: -424.682 where: short stacking energy: -161.821 Base-Backbone interact. energy: -0.003 local terms energy: -154.091822 where: bonds (distance) C4'-P energy: -32.241 bonds (distance) P-C4' energy: -21.631 flat angles C4'-P-C4' energy: -31.638 flat angles P-C4'-P energy: -19.423 tors. eta vs tors. theta energy: -49.159 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: 4 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -571.481812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.481812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.921307 (E_RNA) where: Base-Base interactions energy: -405.118 where: short stacking energy: -159.295 Base-Backbone interact. energy: -0.399 local terms energy: -166.404561 where: bonds (distance) C4'-P energy: -29.075 bonds (distance) P-C4' energy: -28.869 flat angles C4'-P-C4' energy: -34.970 flat angles P-C4'-P energy: -23.398 tors. eta vs tors. theta energy: -50.093 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: 8 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -566.462386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.462386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.977720 (E_RNA) where: Base-Base interactions energy: -412.980 where: short stacking energy: -158.863 Base-Backbone interact. energy: -0.000 local terms energy: -153.997499 where: bonds (distance) C4'-P energy: -20.720 bonds (distance) P-C4' energy: -26.219 flat angles C4'-P-C4' energy: -32.277 flat angles P-C4'-P energy: -22.508 tors. eta vs tors. theta energy: -52.273 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -563.293357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.293357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.531743 (E_RNA) where: Base-Base interactions energy: -415.940 where: short stacking energy: -152.624 Base-Backbone interact. energy: -0.000 local terms energy: -147.591679 where: bonds (distance) C4'-P energy: -22.293 bonds (distance) P-C4' energy: -22.676 flat angles C4'-P-C4' energy: -30.734 flat angles P-C4'-P energy: -23.428 tors. eta vs tors. theta energy: -48.461 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: 6 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -553.312761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.312761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.030840 (E_RNA) where: Base-Base interactions energy: -400.764 where: short stacking energy: -154.129 Base-Backbone interact. energy: -0.001 local terms energy: -154.431551 where: bonds (distance) C4'-P energy: -23.404 bonds (distance) P-C4' energy: -27.912 flat angles C4'-P-C4' energy: -30.097 flat angles P-C4'-P energy: -25.431 tors. eta vs tors. theta energy: -47.588 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.166 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -550.503689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.503689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.373086 (E_RNA) where: Base-Base interactions energy: -407.330 where: short stacking energy: -153.113 Base-Backbone interact. energy: -0.003 local terms energy: -144.039429 where: bonds (distance) C4'-P energy: -17.344 bonds (distance) P-C4' energy: -31.564 flat angles C4'-P-C4' energy: -28.958 flat angles P-C4'-P energy: -21.562 tors. eta vs tors. theta energy: -44.612 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: 9, replica: 1 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -547.957627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.957627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.664145 (E_RNA) where: Base-Base interactions energy: -400.441 where: short stacking energy: -155.643 Base-Backbone interact. energy: -0.004 local terms energy: -148.219639 where: bonds (distance) C4'-P energy: -17.775 bonds (distance) P-C4' energy: -26.712 flat angles C4'-P-C4' energy: -28.218 flat angles P-C4'-P energy: -22.371 tors. eta vs tors. theta energy: -53.144 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -518.993019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.993019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.576250 (E_RNA) where: Base-Base interactions energy: -390.672 where: short stacking energy: -144.238 Base-Backbone interact. energy: -0.031 local terms energy: -128.873388 where: bonds (distance) C4'-P energy: -20.227 bonds (distance) P-C4' energy: -14.623 flat angles C4'-P-C4' energy: -26.973 flat angles P-C4'-P energy: -21.799 tors. eta vs tors. theta energy: -45.251 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -596.205467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.205467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.517141 (E_RNA) where: Base-Base interactions energy: -426.502 where: short stacking energy: -164.004 Base-Backbone interact. energy: -0.002 local terms energy: -170.013365 where: bonds (distance) C4'-P energy: -32.743 bonds (distance) P-C4' energy: -25.235 flat angles C4'-P-C4' energy: -35.005 flat angles P-C4'-P energy: -24.696 tors. eta vs tors. theta energy: -52.334 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -585.709957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.709957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.057910 (E_RNA) where: Base-Base interactions energy: -418.302 where: short stacking energy: -163.447 Base-Backbone interact. energy: -0.007 local terms energy: -167.748791 where: bonds (distance) C4'-P energy: -29.749 bonds (distance) P-C4' energy: -24.380 flat angles C4'-P-C4' energy: -34.094 flat angles P-C4'-P energy: -27.426 tors. eta vs tors. theta energy: -52.100 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: 287 Temperature: 1.000000 Total energy: -582.857931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.857931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.220005 (E_RNA) where: Base-Base interactions energy: -418.433 where: short stacking energy: -154.680 Base-Backbone interact. energy: -0.156 local terms energy: -164.631257 where: bonds (distance) C4'-P energy: -25.342 bonds (distance) P-C4' energy: -30.808 flat angles C4'-P-C4' energy: -33.235 flat angles P-C4'-P energy: -23.877 tors. eta vs tors. theta energy: -51.370 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -578.769195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.769195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.766527 (E_RNA) where: Base-Base interactions energy: -411.141 where: short stacking energy: -158.670 Base-Backbone interact. energy: -0.007 local terms energy: -168.618226 where: bonds (distance) C4'-P energy: -31.753 bonds (distance) P-C4' energy: -27.704 flat angles C4'-P-C4' energy: -34.565 flat angles P-C4'-P energy: -23.355 tors. eta vs tors. theta energy: -51.241 Dist. restrs. and SS energy: 0.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -558.305163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.305163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.659065 (E_RNA) where: Base-Base interactions energy: -404.824 where: short stacking energy: -150.893 Base-Backbone interact. energy: -0.293 local terms energy: -153.541888 where: bonds (distance) C4'-P energy: -25.100 bonds (distance) P-C4' energy: -29.640 flat angles C4'-P-C4' energy: -29.209 flat angles P-C4'-P energy: -21.436 tors. eta vs tors. theta energy: -48.156 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: 287 Temperature: 1.150000 Total energy: -555.500740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.500740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.773332 (E_RNA) where: Base-Base interactions energy: -408.500 where: short stacking energy: -148.536 Base-Backbone interact. energy: 0.027 local terms energy: -147.744042 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -29.913 flat angles C4'-P-C4' energy: -26.176 flat angles P-C4'-P energy: -19.326 tors. eta vs tors. theta energy: -48.011 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.443 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -560.122309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.122309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.436001 (E_RNA) where: Base-Base interactions energy: -410.643 where: short stacking energy: -159.591 Base-Backbone interact. energy: -0.000 local terms energy: -149.793035 where: bonds (distance) C4'-P energy: -24.714 bonds (distance) P-C4' energy: -25.387 flat angles C4'-P-C4' energy: -28.559 flat angles P-C4'-P energy: -23.545 tors. eta vs tors. theta energy: -47.588 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: 1 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -535.638853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.638853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.931180 (E_RNA) where: Base-Base interactions energy: -390.752 where: short stacking energy: -150.361 Base-Backbone interact. energy: -0.001 local terms energy: -145.177660 where: bonds (distance) C4'-P energy: -26.212 bonds (distance) P-C4' energy: -24.280 flat angles C4'-P-C4' energy: -29.612 flat angles P-C4'-P energy: -16.178 tors. eta vs tors. theta energy: -48.896 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: 9, replica: 5 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -528.266455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.266455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.547946 (E_RNA) where: Base-Base interactions energy: -391.780 where: short stacking energy: -148.516 Base-Backbone interact. energy: -0.002 local terms energy: -136.765756 where: bonds (distance) C4'-P energy: -28.411 bonds (distance) P-C4' energy: -17.839 flat angles C4'-P-C4' energy: -22.472 flat angles P-C4'-P energy: -20.650 tors. eta vs tors. theta energy: -47.395 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: 9 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -526.526079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.526079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.800719 (E_RNA) where: Base-Base interactions energy: -391.864 where: short stacking energy: -154.368 Base-Backbone interact. energy: -0.008 local terms energy: -134.929271 where: bonds (distance) C4'-P energy: -18.054 bonds (distance) P-C4' energy: -30.568 flat angles C4'-P-C4' energy: -25.454 flat angles P-C4'-P energy: -15.164 tors. eta vs tors. theta energy: -45.689 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: 7 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -595.895594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.895594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.116122 (E_RNA) where: Base-Base interactions energy: -425.003 where: short stacking energy: -165.395 Base-Backbone interact. energy: -0.041 local terms energy: -171.240198 where: bonds (distance) C4'-P energy: -33.699 bonds (distance) P-C4' energy: -30.246 flat angles C4'-P-C4' energy: -35.719 flat angles P-C4'-P energy: -22.163 tors. eta vs tors. theta energy: -49.413 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -573.613219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.613219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.733975 (E_RNA) where: Base-Base interactions energy: -412.383 where: short stacking energy: -157.267 Base-Backbone interact. energy: -0.001 local terms energy: -161.349636 where: bonds (distance) C4'-P energy: -25.830 bonds (distance) P-C4' energy: -27.167 flat angles C4'-P-C4' energy: -32.304 flat angles P-C4'-P energy: -26.297 tors. eta vs tors. theta energy: -49.751 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: 4 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -587.463965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.463965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.573956 (E_RNA) where: Base-Base interactions energy: -424.715 where: short stacking energy: -161.359 Base-Backbone interact. energy: -0.005 local terms energy: -162.853973 where: bonds (distance) C4'-P energy: -26.945 bonds (distance) P-C4' energy: -31.389 flat angles C4'-P-C4' energy: -28.964 flat angles P-C4'-P energy: -25.731 tors. eta vs tors. theta energy: -49.825 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: 2 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -575.225815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.225815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.864946 (E_RNA) where: Base-Base interactions energy: -417.854 where: short stacking energy: -161.727 Base-Backbone interact. energy: -0.001 local terms energy: -158.010646 where: bonds (distance) C4'-P energy: -27.813 bonds (distance) P-C4' energy: -25.052 flat angles C4'-P-C4' energy: -28.191 flat angles P-C4'-P energy: -25.871 tors. eta vs tors. theta energy: -51.083 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -569.721298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.721298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.133414 (E_RNA) where: Base-Base interactions energy: -411.523 where: short stacking energy: -154.927 Base-Backbone interact. energy: -0.334 local terms energy: -158.276588 where: bonds (distance) C4'-P energy: -20.967 bonds (distance) P-C4' energy: -29.611 flat angles C4'-P-C4' energy: -31.821 flat angles P-C4'-P energy: -26.570 tors. eta vs tors. theta energy: -49.308 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -544.712920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.712920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.366787 (E_RNA) where: Base-Base interactions energy: -393.575 where: short stacking energy: -149.393 Base-Backbone interact. energy: -0.122 local terms energy: -151.669110 where: bonds (distance) C4'-P energy: -28.041 bonds (distance) P-C4' energy: -30.783 flat angles C4'-P-C4' energy: -26.946 flat angles P-C4'-P energy: -19.043 tors. eta vs tors. theta energy: -46.856 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: 10 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -543.136672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.136672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.620170 (E_RNA) where: Base-Base interactions energy: -398.929 where: short stacking energy: -152.742 Base-Backbone interact. energy: -0.021 local terms energy: -144.670442 where: bonds (distance) C4'-P energy: -22.767 bonds (distance) P-C4' energy: -23.739 flat angles C4'-P-C4' energy: -30.029 flat angles P-C4'-P energy: -22.180 tors. eta vs tors. theta energy: -45.955 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: 8, replica: 1 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -545.536149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.536149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.014723 (E_RNA) where: Base-Base interactions energy: -394.464 where: short stacking energy: -144.173 Base-Backbone interact. energy: -0.001 local terms energy: -151.550608 where: bonds (distance) C4'-P energy: -25.871 bonds (distance) P-C4' energy: -23.131 flat angles C4'-P-C4' energy: -27.880 flat angles P-C4'-P energy: -25.206 tors. eta vs tors. theta energy: -49.463 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -532.166705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.166705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.428871 (E_RNA) where: Base-Base interactions energy: -394.858 where: short stacking energy: -147.043 Base-Backbone interact. energy: 0.070 local terms energy: -137.641502 where: bonds (distance) C4'-P energy: -20.219 bonds (distance) P-C4' energy: -24.853 flat angles C4'-P-C4' energy: -28.234 flat angles P-C4'-P energy: -17.717 tors. eta vs tors. theta energy: -46.617 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: 5 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -528.260161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.260161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.774959 (E_RNA) where: Base-Base interactions energy: -392.608 where: short stacking energy: -150.237 Base-Backbone interact. energy: -0.593 local terms energy: -135.574516 where: bonds (distance) C4'-P energy: -22.714 bonds (distance) P-C4' energy: -19.205 flat angles C4'-P-C4' energy: -28.331 flat angles P-C4'-P energy: -20.702 tors. eta vs tors. theta energy: -44.624 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: 1, replica: 7 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -588.598667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.598667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.757184 (E_RNA) where: Base-Base interactions energy: -425.077 where: short stacking energy: -162.874 Base-Backbone interact. energy: -0.001 local terms energy: -163.679634 where: bonds (distance) C4'-P energy: -27.551 bonds (distance) P-C4' energy: -27.404 flat angles C4'-P-C4' energy: -35.061 flat angles P-C4'-P energy: -23.657 tors. eta vs tors. theta energy: -50.006 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -588.296591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.296591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.489963 (E_RNA) where: Base-Base interactions energy: -423.120 where: short stacking energy: -160.243 Base-Backbone interact. energy: -0.001 local terms energy: -165.368691 where: bonds (distance) C4'-P energy: -26.093 bonds (distance) P-C4' energy: -31.915 flat angles C4'-P-C4' energy: -33.075 flat angles P-C4'-P energy: -23.024 tors. eta vs tors. theta energy: -51.262 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: 289 Temperature: 1.000000 Total energy: -585.211466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.211466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.373696 (E_RNA) where: Base-Base interactions energy: -431.397 where: short stacking energy: -165.519 Base-Backbone interact. energy: -0.004 local terms energy: -153.972922 where: bonds (distance) C4'-P energy: -31.650 bonds (distance) P-C4' energy: -19.301 flat angles C4'-P-C4' energy: -34.310 flat angles P-C4'-P energy: -17.634 tors. eta vs tors. theta energy: -51.078 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: 6 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -569.168718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.168718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.417634 (E_RNA) where: Base-Base interactions energy: -416.076 where: short stacking energy: -159.005 Base-Backbone interact. energy: -0.009 local terms energy: -153.331929 where: bonds (distance) C4'-P energy: -28.218 bonds (distance) P-C4' energy: -25.394 flat angles C4'-P-C4' energy: -31.616 flat angles P-C4'-P energy: -20.304 tors. eta vs tors. theta energy: -47.800 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: 2 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -573.015067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.015067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.082178 (E_RNA) where: Base-Base interactions energy: -420.929 where: short stacking energy: -160.761 Base-Backbone interact. energy: -0.001 local terms energy: -152.152479 where: bonds (distance) C4'-P energy: -18.329 bonds (distance) P-C4' energy: -34.457 flat angles C4'-P-C4' energy: -28.268 flat angles P-C4'-P energy: -23.496 tors. eta vs tors. theta energy: -47.602 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: 6, replica: 8 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -560.064623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.064623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.279481 (E_RNA) where: Base-Base interactions energy: -409.033 where: short stacking energy: -153.886 Base-Backbone interact. energy: -0.008 local terms energy: -151.238428 where: bonds (distance) C4'-P energy: -17.077 bonds (distance) P-C4' energy: -31.446 flat angles C4'-P-C4' energy: -29.715 flat angles P-C4'-P energy: -22.610 tors. eta vs tors. theta energy: -50.390 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: 7, replica: 10 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -561.092749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.092749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.309996 (E_RNA) where: Base-Base interactions energy: -416.852 where: short stacking energy: -160.058 Base-Backbone interact. energy: -0.003 local terms energy: -144.454792 where: bonds (distance) C4'-P energy: -26.027 bonds (distance) P-C4' energy: -19.959 flat angles C4'-P-C4' energy: -30.002 flat angles P-C4'-P energy: -19.499 tors. eta vs tors. theta energy: -48.968 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: 1 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -543.097189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.097189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.179605 (E_RNA) where: Base-Base interactions energy: -400.532 where: short stacking energy: -148.008 Base-Backbone interact. energy: -0.015 local terms energy: -142.632526 where: bonds (distance) C4'-P energy: -16.882 bonds (distance) P-C4' energy: -26.109 flat angles C4'-P-C4' energy: -27.028 flat angles P-C4'-P energy: -23.300 tors. eta vs tors. theta energy: -49.314 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: 9 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -526.167092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.167092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.780467 (E_RNA) where: Base-Base interactions energy: -393.237 where: short stacking energy: -150.025 Base-Backbone interact. energy: -0.005 local terms energy: -133.538600 where: bonds (distance) C4'-P energy: -21.283 bonds (distance) P-C4' energy: -18.716 flat angles C4'-P-C4' energy: -26.557 flat angles P-C4'-P energy: -17.093 tors. eta vs tors. theta energy: -49.890 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: 10, replica: 5 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -530.875283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.875283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.459273 (E_RNA) where: Base-Base interactions energy: -391.949 where: short stacking energy: -145.920 Base-Backbone interact. energy: -0.007 local terms energy: -139.503260 where: bonds (distance) C4'-P energy: -22.926 bonds (distance) P-C4' energy: -27.205 flat angles C4'-P-C4' energy: -26.074 flat angles P-C4'-P energy: -14.811 tors. eta vs tors. theta energy: -48.487 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: 1, replica: 7 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -601.659003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.659003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.031596 (E_RNA) where: Base-Base interactions energy: -429.166 where: short stacking energy: -160.539 Base-Backbone interact. energy: -0.042 local terms energy: -172.824123 where: bonds (distance) C4'-P energy: -31.402 bonds (distance) P-C4' energy: -31.280 flat angles C4'-P-C4' energy: -32.875 flat angles P-C4'-P energy: -25.224 tors. eta vs tors. theta energy: -52.044 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: 2, replica: 4 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -582.360084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.360084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.639260 (E_RNA) where: Base-Base interactions energy: -421.415 where: short stacking energy: -160.534 Base-Backbone interact. energy: -0.224 local terms energy: -160.999984 where: bonds (distance) C4'-P energy: -26.371 bonds (distance) P-C4' energy: -25.255 flat angles C4'-P-C4' energy: -33.613 flat angles P-C4'-P energy: -24.354 tors. eta vs tors. theta energy: -51.407 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: 6 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -576.182893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.182893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.611372 (E_RNA) where: Base-Base interactions energy: -421.312 where: short stacking energy: -159.087 Base-Backbone interact. energy: -0.004 local terms energy: -155.294987 where: bonds (distance) C4'-P energy: -23.921 bonds (distance) P-C4' energy: -26.404 flat angles C4'-P-C4' energy: -31.978 flat angles P-C4'-P energy: -23.275 tors. eta vs tors. theta energy: -49.717 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: 3 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -575.525284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.525284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.082996 (E_RNA) where: Base-Base interactions energy: -410.487 where: short stacking energy: -160.742 Base-Backbone interact. energy: -0.081 local terms energy: -165.515019 where: bonds (distance) C4'-P energy: -28.635 bonds (distance) P-C4' energy: -31.471 flat angles C4'-P-C4' energy: -31.426 flat angles P-C4'-P energy: -23.632 tors. eta vs tors. theta energy: -50.351 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: 5, replica: 2 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -570.543064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.543064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.908902 (E_RNA) where: Base-Base interactions energy: -407.735 where: short stacking energy: -160.788 Base-Backbone interact. energy: -0.006 local terms energy: -163.730552 where: bonds (distance) C4'-P energy: -29.219 bonds (distance) P-C4' energy: -29.243 flat angles C4'-P-C4' energy: -30.038 flat angles P-C4'-P energy: -24.491 tors. eta vs tors. theta energy: -50.740 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.563 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -556.898720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.898720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.135408 (E_RNA) where: Base-Base interactions energy: -401.602 where: short stacking energy: -154.146 Base-Backbone interact. energy: -0.003 local terms energy: -155.531151 where: bonds (distance) C4'-P energy: -27.248 bonds (distance) P-C4' energy: -27.163 flat angles C4'-P-C4' energy: -28.965 flat angles P-C4'-P energy: -21.254 tors. eta vs tors. theta energy: -50.902 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: 1 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -545.879586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.879586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.425536 (E_RNA) where: Base-Base interactions energy: -397.557 where: short stacking energy: -153.207 Base-Backbone interact. energy: -0.055 local terms energy: -148.813570 where: bonds (distance) C4'-P energy: -18.067 bonds (distance) P-C4' energy: -27.286 flat angles C4'-P-C4' energy: -34.959 flat angles P-C4'-P energy: -19.320 tors. eta vs tors. theta energy: -49.181 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -551.993647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.993647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.242299 (E_RNA) where: Base-Base interactions energy: -409.453 where: short stacking energy: -156.057 Base-Backbone interact. energy: -0.001 local terms energy: -142.788253 where: bonds (distance) C4'-P energy: -22.053 bonds (distance) P-C4' energy: -22.226 flat angles C4'-P-C4' energy: -28.320 flat angles P-C4'-P energy: -19.044 tors. eta vs tors. theta energy: -51.145 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: 9, replica: 5 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -528.484955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.484955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.785464 (E_RNA) where: Base-Base interactions energy: -385.854 where: short stacking energy: -141.259 Base-Backbone interact. energy: -0.007 local terms energy: -142.924153 where: bonds (distance) C4'-P energy: -22.373 bonds (distance) P-C4' energy: -28.955 flat angles C4'-P-C4' energy: -25.111 flat angles P-C4'-P energy: -17.688 tors. eta vs tors. theta energy: -48.797 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: 10, replica: 9 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -522.274305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.274305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.013003 (E_RNA) where: Base-Base interactions energy: -381.349 where: short stacking energy: -142.657 Base-Backbone interact. energy: -0.001 local terms energy: -141.701146 where: bonds (distance) C4'-P energy: -26.575 bonds (distance) P-C4' energy: -24.766 flat angles C4'-P-C4' energy: -24.644 flat angles P-C4'-P energy: -15.667 tors. eta vs tors. theta energy: -50.049 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -596.337412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.337412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.767162 (E_RNA) where: Base-Base interactions energy: -428.014 where: short stacking energy: -164.183 Base-Backbone interact. energy: 0.336 local terms energy: -169.089086 where: bonds (distance) C4'-P energy: -27.532 bonds (distance) P-C4' energy: -28.229 flat angles C4'-P-C4' energy: -34.921 flat angles P-C4'-P energy: -27.540 tors. eta vs tors. theta energy: -50.867 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -585.523793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.523793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.681353 (E_RNA) where: Base-Base interactions energy: -419.225 where: short stacking energy: -157.322 Base-Backbone interact. energy: -0.001 local terms energy: -166.455700 where: bonds (distance) C4'-P energy: -27.602 bonds (distance) P-C4' energy: -28.268 flat angles C4'-P-C4' energy: -35.235 flat angles P-C4'-P energy: -24.637 tors. eta vs tors. theta energy: -50.714 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: 6 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -580.871044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.871044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.464408 (E_RNA) where: Base-Base interactions energy: -424.596 where: short stacking energy: -166.439 Base-Backbone interact. energy: -0.000 local terms energy: -156.867756 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -30.555 flat angles C4'-P-C4' energy: -27.100 flat angles P-C4'-P energy: -25.564 tors. eta vs tors. theta energy: -48.392 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: 4, replica: 2 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -572.356574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.356574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.566840 (E_RNA) where: Base-Base interactions energy: -419.621 where: short stacking energy: -160.253 Base-Backbone interact. energy: -0.019 local terms energy: -152.926454 where: bonds (distance) C4'-P energy: -31.082 bonds (distance) P-C4' energy: -19.629 flat angles C4'-P-C4' energy: -30.426 flat angles P-C4'-P energy: -22.525 tors. eta vs tors. theta energy: -49.265 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: 3 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -560.758992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.758992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.900470 (E_RNA) where: Base-Base interactions energy: -409.357 where: short stacking energy: -154.242 Base-Backbone interact. energy: -0.004 local terms energy: -152.201059 where: bonds (distance) C4'-P energy: -27.026 bonds (distance) P-C4' energy: -18.375 flat angles C4'-P-C4' energy: -32.873 flat angles P-C4'-P energy: -25.351 tors. eta vs tors. theta energy: -48.577 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.661 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -562.573330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.573330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.804809 (E_RNA) where: Base-Base interactions energy: -407.865 where: short stacking energy: -153.351 Base-Backbone interact. energy: -0.001 local terms energy: -154.938727 where: bonds (distance) C4'-P energy: -27.315 bonds (distance) P-C4' energy: -25.732 flat angles C4'-P-C4' energy: -29.620 flat angles P-C4'-P energy: -22.660 tors. eta vs tors. theta energy: -49.612 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: 1 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -553.086378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.086378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.458708 (E_RNA) where: Base-Base interactions energy: -404.305 where: short stacking energy: -149.140 Base-Backbone interact. energy: -0.003 local terms energy: -149.151465 where: bonds (distance) C4'-P energy: -21.956 bonds (distance) P-C4' energy: -26.702 flat angles C4'-P-C4' energy: -27.793 flat angles P-C4'-P energy: -22.902 tors. eta vs tors. theta energy: -49.799 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: 10 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -551.860458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.860458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.303427 (E_RNA) where: Base-Base interactions energy: -413.041 where: short stacking energy: -156.943 Base-Backbone interact. energy: -0.242 local terms energy: -139.020772 where: bonds (distance) C4'-P energy: -25.118 bonds (distance) P-C4' energy: -19.985 flat angles C4'-P-C4' energy: -28.375 flat angles P-C4'-P energy: -17.444 tors. eta vs tors. theta energy: -48.099 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -522.897068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.897068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.561413 (E_RNA) where: Base-Base interactions energy: -374.609 where: short stacking energy: -138.828 Base-Backbone interact. energy: -0.105 local terms energy: -148.846929 where: bonds (distance) C4'-P energy: -26.967 bonds (distance) P-C4' energy: -32.726 flat angles C4'-P-C4' energy: -25.423 flat angles P-C4'-P energy: -18.764 tors. eta vs tors. theta energy: -44.967 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: 10, replica: 9 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -506.057264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.057264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.328630 (E_RNA) where: Base-Base interactions energy: -381.332 where: short stacking energy: -140.330 Base-Backbone interact. energy: -0.006 local terms energy: -125.207677 where: bonds (distance) C4'-P energy: -20.186 bonds (distance) P-C4' energy: -15.821 flat angles C4'-P-C4' energy: -25.387 flat angles P-C4'-P energy: -17.472 tors. eta vs tors. theta energy: -46.341 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -590.799508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.799508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.178138 (E_RNA) where: Base-Base interactions energy: -428.271 where: short stacking energy: -166.388 Base-Backbone interact. energy: -0.002 local terms energy: -162.904856 where: bonds (distance) C4'-P energy: -30.193 bonds (distance) P-C4' energy: -28.195 flat angles C4'-P-C4' energy: -32.135 flat angles P-C4'-P energy: -24.079 tors. eta vs tors. theta energy: -48.302 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -593.603068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.603068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.948668 (E_RNA) where: Base-Base interactions energy: -427.963 where: short stacking energy: -165.664 Base-Backbone interact. energy: -0.004 local terms energy: -165.981516 where: bonds (distance) C4'-P energy: -25.717 bonds (distance) P-C4' energy: -27.719 flat angles C4'-P-C4' energy: -36.129 flat angles P-C4'-P energy: -26.551 tors. eta vs tors. theta energy: -49.865 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: 6 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -581.931933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.931933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.054890 (E_RNA) where: Base-Base interactions energy: -424.365 where: short stacking energy: -164.472 Base-Backbone interact. energy: -0.001 local terms energy: -157.688639 where: bonds (distance) C4'-P energy: -20.879 bonds (distance) P-C4' energy: -28.485 flat angles C4'-P-C4' energy: -30.583 flat angles P-C4'-P energy: -28.249 tors. eta vs tors. theta energy: -49.492 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: 2 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -577.886992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.886992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.281368 (E_RNA) where: Base-Base interactions energy: -418.535 where: short stacking energy: -161.842 Base-Backbone interact. energy: -0.580 local terms energy: -159.167344 where: bonds (distance) C4'-P energy: -20.789 bonds (distance) P-C4' energy: -28.223 flat angles C4'-P-C4' energy: -35.209 flat angles P-C4'-P energy: -22.982 tors. eta vs tors. theta energy: -51.965 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: 3 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -570.136803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.136803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.660643 (E_RNA) where: Base-Base interactions energy: -416.845 where: short stacking energy: -162.483 Base-Backbone interact. energy: -0.007 local terms energy: -153.808109 where: bonds (distance) C4'-P energy: -22.351 bonds (distance) P-C4' energy: -24.844 flat angles C4'-P-C4' energy: -30.678 flat angles P-C4'-P energy: -26.847 tors. eta vs tors. theta energy: -49.089 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: 6, replica: 8 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -547.815351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.815351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.012350 (E_RNA) where: Base-Base interactions energy: -405.059 where: short stacking energy: -146.819 Base-Backbone interact. energy: -0.001 local terms energy: -142.952839 where: bonds (distance) C4'-P energy: -30.107 bonds (distance) P-C4' energy: -24.267 flat angles C4'-P-C4' energy: -26.943 flat angles P-C4'-P energy: -14.842 tors. eta vs tors. theta energy: -46.794 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: 7, replica: 10 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -565.636229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.636229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.729765 (E_RNA) where: Base-Base interactions energy: -410.581 where: short stacking energy: -155.789 Base-Backbone interact. energy: -0.005 local terms energy: -155.143491 where: bonds (distance) C4'-P energy: -27.456 bonds (distance) P-C4' energy: -22.984 flat angles C4'-P-C4' energy: -32.833 flat angles P-C4'-P energy: -23.369 tors. eta vs tors. theta energy: -48.502 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: 8, replica: 1 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -545.947870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.947870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.640018 (E_RNA) where: Base-Base interactions energy: -397.846 where: short stacking energy: -155.483 Base-Backbone interact. energy: -0.006 local terms energy: -150.788988 where: bonds (distance) C4'-P energy: -23.867 bonds (distance) P-C4' energy: -31.511 flat angles C4'-P-C4' energy: -26.934 flat angles P-C4'-P energy: -22.310 tors. eta vs tors. theta energy: -46.167 Dist. restrs. and SS energy: 2.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -524.138255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.138255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.389214 (E_RNA) where: Base-Base interactions energy: -396.725 where: short stacking energy: -153.804 Base-Backbone interact. energy: 0.511 local terms energy: -128.251461 where: bonds (distance) C4'-P energy: -25.040 bonds (distance) P-C4' energy: -20.024 flat angles C4'-P-C4' energy: -28.330 flat angles P-C4'-P energy: -9.065 tors. eta vs tors. theta energy: -45.793 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -520.460158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.460158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.824280 (E_RNA) where: Base-Base interactions energy: -378.478 where: short stacking energy: -135.615 Base-Backbone interact. energy: 0.954 local terms energy: -143.300895 where: bonds (distance) C4'-P energy: -23.031 bonds (distance) P-C4' energy: -24.677 flat angles C4'-P-C4' energy: -24.037 flat angles P-C4'-P energy: -24.855 tors. eta vs tors. theta energy: -46.701 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: 1, replica: 4 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -592.534523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.534523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.650804 (E_RNA) where: Base-Base interactions energy: -422.010 where: short stacking energy: -163.976 Base-Backbone interact. energy: -0.001 local terms energy: -170.639229 where: bonds (distance) C4'-P energy: -29.842 bonds (distance) P-C4' energy: -32.952 flat angles C4'-P-C4' energy: -30.559 flat angles P-C4'-P energy: -27.113 tors. eta vs tors. theta energy: -50.173 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: 6 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -579.720518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.720518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.194924 (E_RNA) where: Base-Base interactions energy: -428.536 where: short stacking energy: -164.479 Base-Backbone interact. energy: -0.001 local terms energy: -151.658002 where: bonds (distance) C4'-P energy: -25.920 bonds (distance) P-C4' energy: -22.886 flat angles C4'-P-C4' energy: -27.554 flat angles P-C4'-P energy: -24.328 tors. eta vs tors. theta energy: -50.970 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: 3, replica: 7 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -581.768284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.768284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.991931 (E_RNA) where: Base-Base interactions energy: -420.187 where: short stacking energy: -156.946 Base-Backbone interact. energy: -0.001 local terms energy: -161.803952 where: bonds (distance) C4'-P energy: -28.194 bonds (distance) P-C4' energy: -30.115 flat angles C4'-P-C4' energy: -29.966 flat angles P-C4'-P energy: -23.911 tors. eta vs tors. theta energy: -49.618 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: 2 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -577.071548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.071548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.397453 (E_RNA) where: Base-Base interactions energy: -418.584 where: short stacking energy: -159.547 Base-Backbone interact. energy: 0.359 local terms energy: -159.172550 where: bonds (distance) C4'-P energy: -29.753 bonds (distance) P-C4' energy: -28.254 flat angles C4'-P-C4' energy: -30.075 flat angles P-C4'-P energy: -20.583 tors. eta vs tors. theta energy: -50.508 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: 5, replica: 3 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -570.739475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.739475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.850875 (E_RNA) where: Base-Base interactions energy: -413.613 where: short stacking energy: -163.367 Base-Backbone interact. energy: -0.001 local terms energy: -159.211049 where: bonds (distance) C4'-P energy: -19.421 bonds (distance) P-C4' energy: -33.024 flat angles C4'-P-C4' energy: -32.583 flat angles P-C4'-P energy: -25.896 tors. eta vs tors. theta energy: -48.287 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.974 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -572.699521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.699521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.950978 (E_RNA) where: Base-Base interactions energy: -409.735 where: short stacking energy: -155.387 Base-Backbone interact. energy: -0.280 local terms energy: -162.935702 where: bonds (distance) C4'-P energy: -24.876 bonds (distance) P-C4' energy: -30.146 flat angles C4'-P-C4' energy: -32.716 flat angles P-C4'-P energy: -24.223 tors. eta vs tors. theta energy: -50.975 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: 8 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -554.715996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.715996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.814180 (E_RNA) where: Base-Base interactions energy: -409.459 where: short stacking energy: -150.831 Base-Backbone interact. energy: -0.001 local terms energy: -145.353957 where: bonds (distance) C4'-P energy: -17.995 bonds (distance) P-C4' energy: -26.741 flat angles C4'-P-C4' energy: -28.111 flat angles P-C4'-P energy: -23.474 tors. eta vs tors. theta energy: -49.033 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: 293 Temperature: 1.250000 Total energy: -534.838136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.838136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.148316 (E_RNA) where: Base-Base interactions energy: -397.099 where: short stacking energy: -149.676 Base-Backbone interact. energy: -0.590 local terms energy: -137.459935 where: bonds (distance) C4'-P energy: -19.735 bonds (distance) P-C4' energy: -22.651 flat angles C4'-P-C4' energy: -28.596 flat angles P-C4'-P energy: -17.790 tors. eta vs tors. theta energy: -48.688 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: 1 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -537.662641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.662641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.549196 (E_RNA) where: Base-Base interactions energy: -394.019 where: short stacking energy: -144.125 Base-Backbone interact. energy: -0.579 local terms energy: -143.950788 where: bonds (distance) C4'-P energy: -26.159 bonds (distance) P-C4' energy: -26.370 flat angles C4'-P-C4' energy: -25.022 flat angles P-C4'-P energy: -16.120 tors. eta vs tors. theta energy: -50.279 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: 10, replica: 5 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -548.064562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.064562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.455200 (E_RNA) where: Base-Base interactions energy: -405.105 where: short stacking energy: -152.160 Base-Backbone interact. energy: -0.002 local terms energy: -143.348641 where: bonds (distance) C4'-P energy: -25.418 bonds (distance) P-C4' energy: -20.455 flat angles C4'-P-C4' energy: -27.361 flat angles P-C4'-P energy: -21.685 tors. eta vs tors. theta energy: -48.429 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: 1, replica: 4 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -587.187245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.187245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.272670 (E_RNA) where: Base-Base interactions energy: -426.763 where: short stacking energy: -162.342 Base-Backbone interact. energy: -0.001 local terms energy: -160.508841 where: bonds (distance) C4'-P energy: -26.500 bonds (distance) P-C4' energy: -29.308 flat angles C4'-P-C4' energy: -29.146 flat angles P-C4'-P energy: -25.556 tors. eta vs tors. theta energy: -49.999 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: 294 Temperature: 0.950000 Total energy: -575.942092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.942092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.363944 (E_RNA) where: Base-Base interactions energy: -423.612 where: short stacking energy: -158.283 Base-Backbone interact. energy: -0.002 local terms energy: -152.825162 where: bonds (distance) C4'-P energy: -19.284 bonds (distance) P-C4' energy: -25.555 flat angles C4'-P-C4' energy: -32.634 flat angles P-C4'-P energy: -25.913 tors. eta vs tors. theta energy: -49.440 Dist. restrs. and SS energy: 0.422 (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: 2 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -576.953182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.953182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.188728 (E_RNA) where: Base-Base interactions energy: -415.767 where: short stacking energy: -157.897 Base-Backbone interact. energy: -0.002 local terms energy: -161.533143 where: bonds (distance) C4'-P energy: -25.108 bonds (distance) P-C4' energy: -29.460 flat angles C4'-P-C4' energy: -34.673 flat angles P-C4'-P energy: -21.756 tors. eta vs tors. theta energy: -50.535 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -578.350271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.350271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.745394 (E_RNA) where: Base-Base interactions energy: -421.395 where: short stacking energy: -165.761 Base-Backbone interact. energy: -0.001 local terms energy: -157.349587 where: bonds (distance) C4'-P energy: -22.036 bonds (distance) P-C4' energy: -25.856 flat angles C4'-P-C4' energy: -33.721 flat angles P-C4'-P energy: -26.514 tors. eta vs tors. theta energy: -49.222 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: 5, replica: 10 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -567.572495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.572495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.869186 (E_RNA) where: Base-Base interactions energy: -412.642 where: short stacking energy: -153.871 Base-Backbone interact. energy: -0.169 local terms energy: -155.057574 where: bonds (distance) C4'-P energy: -23.565 bonds (distance) P-C4' energy: -24.163 flat angles C4'-P-C4' energy: -34.809 flat angles P-C4'-P energy: -21.004 tors. eta vs tors. theta energy: -51.516 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: 3 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -575.399390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.399390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.549277 (E_RNA) where: Base-Base interactions energy: -422.453 where: short stacking energy: -163.122 Base-Backbone interact. energy: -0.001 local terms energy: -153.236359 where: bonds (distance) C4'-P energy: -24.955 bonds (distance) P-C4' energy: -23.867 flat angles C4'-P-C4' energy: -33.118 flat angles P-C4'-P energy: -18.484 tors. eta vs tors. theta energy: -52.812 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -552.312268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.312268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.607750 (E_RNA) where: Base-Base interactions energy: -402.731 where: short stacking energy: -158.065 Base-Backbone interact. energy: -0.240 local terms energy: -149.636507 where: bonds (distance) C4'-P energy: -23.332 bonds (distance) P-C4' energy: -22.983 flat angles C4'-P-C4' energy: -33.056 flat angles P-C4'-P energy: -22.000 tors. eta vs tors. theta energy: -48.265 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: 8, replica: 9 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -535.817220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.817220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.580705 (E_RNA) where: Base-Base interactions energy: -393.549 where: short stacking energy: -150.190 Base-Backbone interact. energy: -0.576 local terms energy: -142.454946 where: bonds (distance) C4'-P energy: -19.449 bonds (distance) P-C4' energy: -25.655 flat angles C4'-P-C4' energy: -29.346 flat angles P-C4'-P energy: -20.734 tors. eta vs tors. theta energy: -47.270 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: 9, replica: 1 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -533.934796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.934796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.635012 (E_RNA) where: Base-Base interactions energy: -393.620 where: short stacking energy: -152.842 Base-Backbone interact. energy: -0.018 local terms energy: -140.997452 where: bonds (distance) C4'-P energy: -29.826 bonds (distance) P-C4' energy: -17.635 flat angles C4'-P-C4' energy: -23.851 flat angles P-C4'-P energy: -20.062 tors. eta vs tors. theta energy: -49.623 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: 10, replica: 5 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -533.547973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.547973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.076474 (E_RNA) where: Base-Base interactions energy: -391.187 where: short stacking energy: -146.065 Base-Backbone interact. energy: -0.002 local terms energy: -142.886805 where: bonds (distance) C4'-P energy: -22.388 bonds (distance) P-C4' energy: -19.577 flat angles C4'-P-C4' energy: -27.752 flat angles P-C4'-P energy: -24.641 tors. eta vs tors. theta energy: -48.529 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: 1, replica: 4 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -590.456739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.456739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.538021 (E_RNA) where: Base-Base interactions energy: -422.699 where: short stacking energy: -157.470 Base-Backbone interact. energy: -0.003 local terms energy: -167.836633 where: bonds (distance) C4'-P energy: -27.245 bonds (distance) P-C4' energy: -29.511 flat angles C4'-P-C4' energy: -34.005 flat angles P-C4'-P energy: -25.526 tors. eta vs tors. theta energy: -51.550 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -588.710287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.710287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.906759 (E_RNA) where: Base-Base interactions energy: -423.804 where: short stacking energy: -161.246 Base-Backbone interact. energy: -0.001 local terms energy: -165.102003 where: bonds (distance) C4'-P energy: -25.839 bonds (distance) P-C4' energy: -28.663 flat angles C4'-P-C4' energy: -33.464 flat angles P-C4'-P energy: -25.194 tors. eta vs tors. theta energy: -51.942 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: 6 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -572.650951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.650951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.077839 (E_RNA) where: Base-Base interactions energy: -420.800 where: short stacking energy: -160.280 Base-Backbone interact. energy: -0.575 local terms energy: -151.702695 where: bonds (distance) C4'-P energy: -24.968 bonds (distance) P-C4' energy: -27.621 flat angles C4'-P-C4' energy: -28.597 flat angles P-C4'-P energy: -20.662 tors. eta vs tors. theta energy: -49.854 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: 7 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -572.777552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.777552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.223173 (E_RNA) where: Base-Base interactions energy: -415.175 where: short stacking energy: -161.506 Base-Backbone interact. energy: -0.002 local terms energy: -158.332345 where: bonds (distance) C4'-P energy: -25.457 bonds (distance) P-C4' energy: -28.257 flat angles C4'-P-C4' energy: -31.388 flat angles P-C4'-P energy: -22.579 tors. eta vs tors. theta energy: -50.652 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.287 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -567.898411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.898411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.304474 (E_RNA) where: Base-Base interactions energy: -417.830 where: short stacking energy: -160.472 Base-Backbone interact. energy: 3.652 local terms energy: -154.126147 where: bonds (distance) C4'-P energy: -26.813 bonds (distance) P-C4' energy: -24.972 flat angles C4'-P-C4' energy: -28.852 flat angles P-C4'-P energy: -24.683 tors. eta vs tors. theta energy: -48.806 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -560.588133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.588133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.054664 (E_RNA) where: Base-Base interactions energy: -414.064 where: short stacking energy: -155.833 Base-Backbone interact. energy: -0.402 local terms energy: -146.588907 where: bonds (distance) C4'-P energy: -21.755 bonds (distance) P-C4' energy: -21.238 flat angles C4'-P-C4' energy: -29.989 flat angles P-C4'-P energy: -25.319 tors. eta vs tors. theta energy: -48.288 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -545.584539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.584539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.877214 (E_RNA) where: Base-Base interactions energy: -406.148 where: short stacking energy: -155.353 Base-Backbone interact. energy: -0.000 local terms energy: -139.729129 where: bonds (distance) C4'-P energy: -17.603 bonds (distance) P-C4' energy: -27.602 flat angles C4'-P-C4' energy: -23.686 flat angles P-C4'-P energy: -21.174 tors. eta vs tors. theta energy: -49.664 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -552.518589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.518589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.960711 (E_RNA) where: Base-Base interactions energy: -402.204 where: short stacking energy: -153.426 Base-Backbone interact. energy: -0.006 local terms energy: -150.751458 where: bonds (distance) C4'-P energy: -26.255 bonds (distance) P-C4' energy: -31.297 flat angles C4'-P-C4' energy: -28.986 flat angles P-C4'-P energy: -15.823 tors. eta vs tors. theta energy: -48.390 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -531.853790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.853790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.922059 (E_RNA) where: Base-Base interactions energy: -395.542 where: short stacking energy: -148.959 Base-Backbone interact. energy: -0.284 local terms energy: -137.096189 where: bonds (distance) C4'-P energy: -24.210 bonds (distance) P-C4' energy: -26.162 flat angles C4'-P-C4' energy: -27.237 flat angles P-C4'-P energy: -13.267 tors. eta vs tors. theta energy: -46.220 Dist. restrs. and SS energy: 1.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -546.294426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.294426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.171053 (E_RNA) where: Base-Base interactions energy: -396.196 where: short stacking energy: -149.576 Base-Backbone interact. energy: -0.010 local terms energy: -150.965208 where: bonds (distance) C4'-P energy: -30.327 bonds (distance) P-C4' energy: -26.723 flat angles C4'-P-C4' energy: -28.674 flat angles P-C4'-P energy: -17.934 tors. eta vs tors. theta energy: -47.306 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -594.173188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.173188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.580773 (E_RNA) where: Base-Base interactions energy: -427.992 where: short stacking energy: -165.298 Base-Backbone interact. energy: -0.001 local terms energy: -167.275062 where: bonds (distance) C4'-P energy: -30.695 bonds (distance) P-C4' energy: -24.977 flat angles C4'-P-C4' energy: -32.494 flat angles P-C4'-P energy: -26.701 tors. eta vs tors. theta energy: -52.408 Dist. restrs. and SS energy: 0.408 (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: 4 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -586.847476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.847476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.270412 (E_RNA) where: Base-Base interactions energy: -428.706 where: short stacking energy: -164.497 Base-Backbone interact. energy: -0.292 local terms energy: -158.272614 where: bonds (distance) C4'-P energy: -30.909 bonds (distance) P-C4' energy: -26.658 flat angles C4'-P-C4' energy: -27.775 flat angles P-C4'-P energy: -21.732 tors. eta vs tors. theta energy: -51.199 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -590.572472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.572472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.760497 (E_RNA) where: Base-Base interactions energy: -421.220 where: short stacking energy: -161.005 Base-Backbone interact. energy: -0.002 local terms energy: -169.538536 where: bonds (distance) C4'-P energy: -27.047 bonds (distance) P-C4' energy: -33.905 flat angles C4'-P-C4' energy: -33.202 flat angles P-C4'-P energy: -24.225 tors. eta vs tors. theta energy: -51.159 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: 6 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -571.218272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.218272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.629465 (E_RNA) where: Base-Base interactions energy: -419.957 where: short stacking energy: -163.158 Base-Backbone interact. energy: -0.001 local terms energy: -151.671736 where: bonds (distance) C4'-P energy: -20.434 bonds (distance) P-C4' energy: -28.982 flat angles C4'-P-C4' energy: -31.137 flat angles P-C4'-P energy: -20.348 tors. eta vs tors. theta energy: -50.771 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: 5, replica: 3 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -570.092953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.092953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.385430 (E_RNA) where: Base-Base interactions energy: -427.038 where: short stacking energy: -159.032 Base-Backbone interact. energy: -0.001 local terms energy: -143.346749 where: bonds (distance) C4'-P energy: -20.054 bonds (distance) P-C4' energy: -23.964 flat angles C4'-P-C4' energy: -29.245 flat angles P-C4'-P energy: -22.684 tors. eta vs tors. theta energy: -47.400 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: 10 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -561.909672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.909672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.940306 (E_RNA) where: Base-Base interactions energy: -403.403 where: short stacking energy: -148.742 Base-Backbone interact. energy: -0.004 local terms energy: -158.533450 where: bonds (distance) C4'-P energy: -29.543 bonds (distance) P-C4' energy: -26.831 flat angles C4'-P-C4' energy: -32.390 flat angles P-C4'-P energy: -21.636 tors. eta vs tors. theta energy: -48.133 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: 7, replica: 1 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -552.219399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.219399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.297114 (E_RNA) where: Base-Base interactions energy: -400.431 where: short stacking energy: -153.311 Base-Backbone interact. energy: -0.002 local terms energy: -151.863919 where: bonds (distance) C4'-P energy: -27.018 bonds (distance) P-C4' energy: -26.817 flat angles C4'-P-C4' energy: -26.853 flat angles P-C4'-P energy: -20.064 tors. eta vs tors. theta energy: -51.113 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: 8, replica: 8 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -544.431080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.431080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.135700 (E_RNA) where: Base-Base interactions energy: -390.101 where: short stacking energy: -149.664 Base-Backbone interact. energy: -0.011 local terms energy: -155.023843 where: bonds (distance) C4'-P energy: -27.150 bonds (distance) P-C4' energy: -24.643 flat angles C4'-P-C4' energy: -32.771 flat angles P-C4'-P energy: -22.751 tors. eta vs tors. theta energy: -47.709 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -561.579004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.579004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.032159 (E_RNA) where: Base-Base interactions energy: -409.057 where: short stacking energy: -156.199 Base-Backbone interact. energy: -0.002 local terms energy: -152.972693 where: bonds (distance) C4'-P energy: -24.823 bonds (distance) P-C4' energy: -24.311 flat angles C4'-P-C4' energy: -31.865 flat angles P-C4'-P energy: -22.070 tors. eta vs tors. theta energy: -49.903 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: 9 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -524.400640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.400640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.873683 (E_RNA) where: Base-Base interactions energy: -393.309 where: short stacking energy: -145.745 Base-Backbone interact. energy: -0.001 local terms energy: -131.563725 where: bonds (distance) C4'-P energy: -24.506 bonds (distance) P-C4' energy: -12.036 flat angles C4'-P-C4' energy: -29.692 flat angles P-C4'-P energy: -16.387 tors. eta vs tors. theta energy: -48.942 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: 1, replica: 2 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -584.124592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.124592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.237969 (E_RNA) where: Base-Base interactions energy: -422.588 where: short stacking energy: -160.509 Base-Backbone interact. energy: -0.041 local terms energy: -161.608855 where: bonds (distance) C4'-P energy: -24.496 bonds (distance) P-C4' energy: -29.314 flat angles C4'-P-C4' energy: -34.950 flat angles P-C4'-P energy: -22.429 tors. eta vs tors. theta energy: -50.420 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: 7 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -593.925178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.925178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.050056 (E_RNA) where: Base-Base interactions energy: -429.663 where: short stacking energy: -167.709 Base-Backbone interact. energy: -0.001 local terms energy: -165.007664 where: bonds (distance) C4'-P energy: -29.999 bonds (distance) P-C4' energy: -29.081 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -23.075 tors. eta vs tors. theta energy: -51.282 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.621 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -589.893437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.893437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.003562 (E_RNA) where: Base-Base interactions energy: -428.064 where: short stacking energy: -163.113 Base-Backbone interact. energy: -0.290 local terms energy: -161.650157 where: bonds (distance) C4'-P energy: -31.762 bonds (distance) P-C4' energy: -19.597 flat angles C4'-P-C4' energy: -35.141 flat angles P-C4'-P energy: -26.157 tors. eta vs tors. theta energy: -48.994 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -571.423590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.423590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.641648 (E_RNA) where: Base-Base interactions energy: -411.473 where: short stacking energy: -155.786 Base-Backbone interact. energy: -0.020 local terms energy: -160.148518 where: bonds (distance) C4'-P energy: -24.761 bonds (distance) P-C4' energy: -26.880 flat angles C4'-P-C4' energy: -33.362 flat angles P-C4'-P energy: -25.607 tors. eta vs tors. theta energy: -49.539 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: 5, replica: 3 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -570.086256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.086256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.440053 (E_RNA) where: Base-Base interactions energy: -412.972 where: short stacking energy: -157.104 Base-Backbone interact. energy: -0.165 local terms energy: -157.303302 where: bonds (distance) C4'-P energy: -24.889 bonds (distance) P-C4' energy: -30.751 flat angles C4'-P-C4' energy: -28.669 flat angles P-C4'-P energy: -24.192 tors. eta vs tors. theta energy: -48.802 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: 10 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -555.152095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.152095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.376869 (E_RNA) where: Base-Base interactions energy: -412.693 where: short stacking energy: -156.262 Base-Backbone interact. energy: -0.001 local terms energy: -142.682511 where: bonds (distance) C4'-P energy: -21.001 bonds (distance) P-C4' energy: -19.442 flat angles C4'-P-C4' energy: -29.151 flat angles P-C4'-P energy: -24.522 tors. eta vs tors. theta energy: -48.567 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: 1 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -554.145269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.145269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.565513 (E_RNA) where: Base-Base interactions energy: -398.223 where: short stacking energy: -153.257 Base-Backbone interact. energy: -0.697 local terms energy: -155.645071 where: bonds (distance) C4'-P energy: -30.202 bonds (distance) P-C4' energy: -24.235 flat angles C4'-P-C4' energy: -29.279 flat angles P-C4'-P energy: -23.987 tors. eta vs tors. theta energy: -47.943 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: 8, replica: 5 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -543.711483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.711483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.061276 (E_RNA) where: Base-Base interactions energy: -395.632 where: short stacking energy: -151.205 Base-Backbone interact. energy: -0.017 local terms energy: -148.413120 where: bonds (distance) C4'-P energy: -23.496 bonds (distance) P-C4' energy: -28.523 flat angles C4'-P-C4' energy: -25.601 flat angles P-C4'-P energy: -21.791 tors. eta vs tors. theta energy: -49.003 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -532.090614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.090614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.568190 (E_RNA) where: Base-Base interactions energy: -397.582 where: short stacking energy: -148.882 Base-Backbone interact. energy: -0.006 local terms energy: -134.980722 where: bonds (distance) C4'-P energy: -19.938 bonds (distance) P-C4' energy: -26.294 flat angles C4'-P-C4' energy: -28.046 flat angles P-C4'-P energy: -13.068 tors. eta vs tors. theta energy: -47.634 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: 10, replica: 9 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -536.778505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.778505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.058720 (E_RNA) where: Base-Base interactions energy: -402.590 where: short stacking energy: -155.181 Base-Backbone interact. energy: -0.003 local terms energy: -134.465744 where: bonds (distance) C4'-P energy: -22.658 bonds (distance) P-C4' energy: -22.879 flat angles C4'-P-C4' energy: -25.783 flat angles P-C4'-P energy: -15.789 tors. eta vs tors. theta energy: -47.357 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -599.466235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.466235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.560308 (E_RNA) where: Base-Base interactions energy: -420.263 where: short stacking energy: -159.483 Base-Backbone interact. energy: -0.000 local terms energy: -179.296779 where: bonds (distance) C4'-P energy: -32.238 bonds (distance) P-C4' energy: -34.050 flat angles C4'-P-C4' energy: -33.316 flat angles P-C4'-P energy: -27.768 tors. eta vs tors. theta energy: -51.924 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: 2, replica: 2 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -593.845889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.845889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.949998 (E_RNA) where: Base-Base interactions energy: -431.556 where: short stacking energy: -163.763 Base-Backbone interact. energy: -0.289 local terms energy: -162.104860 where: bonds (distance) C4'-P energy: -27.286 bonds (distance) P-C4' energy: -32.141 flat angles C4'-P-C4' energy: -29.352 flat angles P-C4'-P energy: -23.179 tors. eta vs tors. theta energy: -50.147 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: 6 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -574.982554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.982554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.304267 (E_RNA) where: Base-Base interactions energy: -414.615 where: short stacking energy: -155.757 Base-Backbone interact. energy: -0.008 local terms energy: -160.681249 where: bonds (distance) C4'-P energy: -24.848 bonds (distance) P-C4' energy: -27.777 flat angles C4'-P-C4' energy: -32.961 flat angles P-C4'-P energy: -23.834 tors. eta vs tors. theta energy: -51.261 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: 4 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -578.702344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.702344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.924299 (E_RNA) where: Base-Base interactions energy: -411.773 where: short stacking energy: -157.654 Base-Backbone interact. energy: -0.001 local terms energy: -167.150987 where: bonds (distance) C4'-P energy: -29.860 bonds (distance) P-C4' energy: -31.314 flat angles C4'-P-C4' energy: -32.741 flat angles P-C4'-P energy: -21.395 tors. eta vs tors. theta energy: -51.841 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: 5, replica: 3 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -566.568519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.568519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.062518 (E_RNA) where: Base-Base interactions energy: -419.469 where: short stacking energy: -159.236 Base-Backbone interact. energy: -0.001 local terms energy: -147.592918 where: bonds (distance) C4'-P energy: -19.129 bonds (distance) P-C4' energy: -27.150 flat angles C4'-P-C4' energy: -29.744 flat angles P-C4'-P energy: -20.650 tors. eta vs tors. theta energy: -50.919 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: 10 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -573.540101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.540101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.605365 (E_RNA) where: Base-Base interactions energy: -414.476 where: short stacking energy: -158.470 Base-Backbone interact. energy: 0.568 local terms energy: -159.696673 where: bonds (distance) C4'-P energy: -26.556 bonds (distance) P-C4' energy: -27.405 flat angles C4'-P-C4' energy: -31.659 flat angles P-C4'-P energy: -24.420 tors. eta vs tors. theta energy: -49.657 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: 7, replica: 5 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -558.734556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.734556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.999237 (E_RNA) where: Base-Base interactions energy: -420.672 where: short stacking energy: -159.575 Base-Backbone interact. energy: -0.001 local terms energy: -138.326130 where: bonds (distance) C4'-P energy: -16.700 bonds (distance) P-C4' energy: -23.193 flat angles C4'-P-C4' energy: -27.317 flat angles P-C4'-P energy: -22.738 tors. eta vs tors. theta energy: -48.379 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: 8, replica: 1 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -553.476531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.476531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.969272 (E_RNA) where: Base-Base interactions energy: -401.217 where: short stacking energy: -154.478 Base-Backbone interact. energy: -0.003 local terms energy: -152.749351 where: bonds (distance) C4'-P energy: -23.536 bonds (distance) P-C4' energy: -25.331 flat angles C4'-P-C4' energy: -29.916 flat angles P-C4'-P energy: -24.014 tors. eta vs tors. theta energy: -49.952 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -537.567804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.567804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.128863 (E_RNA) where: Base-Base interactions energy: -391.429 where: short stacking energy: -151.366 Base-Backbone interact. energy: -0.240 local terms energy: -146.954298 where: bonds (distance) C4'-P energy: -25.049 bonds (distance) P-C4' energy: -21.568 flat angles C4'-P-C4' energy: -30.064 flat angles P-C4'-P energy: -20.516 tors. eta vs tors. theta energy: -49.758 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.494 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -507.554548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.554548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.788119 (E_RNA) where: Base-Base interactions energy: -389.303 where: short stacking energy: -144.791 Base-Backbone interact. energy: -0.008 local terms energy: -118.476390 where: bonds (distance) C4'-P energy: -25.023 bonds (distance) P-C4' energy: -16.914 flat angles C4'-P-C4' energy: -20.515 flat angles P-C4'-P energy: -10.375 tors. eta vs tors. theta energy: -45.650 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: 7 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -594.828979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.828979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.000307 (E_RNA) where: Base-Base interactions energy: -428.368 where: short stacking energy: -164.013 Base-Backbone interact. energy: -0.122 local terms energy: -166.509956 where: bonds (distance) C4'-P energy: -25.826 bonds (distance) P-C4' energy: -25.697 flat angles C4'-P-C4' energy: -35.309 flat angles P-C4'-P energy: -26.780 tors. eta vs tors. theta energy: -52.897 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: 2 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -592.111002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.111002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.254308 (E_RNA) where: Base-Base interactions energy: -438.170 where: short stacking energy: -166.724 Base-Backbone interact. energy: -0.001 local terms energy: -154.083037 where: bonds (distance) C4'-P energy: -25.120 bonds (distance) P-C4' energy: -27.892 flat angles C4'-P-C4' energy: -30.873 flat angles P-C4'-P energy: -21.280 tors. eta vs tors. theta energy: -48.918 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: 299 Temperature: 1.000000 Total energy: -575.141430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.141430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.741243 (E_RNA) where: Base-Base interactions energy: -415.459 where: short stacking energy: -161.966 Base-Backbone interact. energy: -0.005 local terms energy: -160.276753 where: bonds (distance) C4'-P energy: -25.961 bonds (distance) P-C4' energy: -24.906 flat angles C4'-P-C4' energy: -30.922 flat angles P-C4'-P energy: -26.807 tors. eta vs tors. theta energy: -51.681 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: 4, replica: 3 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -574.956639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.956639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.509239 (E_RNA) where: Base-Base interactions energy: -417.114 where: short stacking energy: -162.044 Base-Backbone interact. energy: -0.000 local terms energy: -158.394425 where: bonds (distance) C4'-P energy: -28.484 bonds (distance) P-C4' energy: -23.284 flat angles C4'-P-C4' energy: -32.280 flat angles P-C4'-P energy: -25.704 tors. eta vs tors. theta energy: -48.642 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: 5, replica: 4 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -563.552845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.552845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.895243 (E_RNA) where: Base-Base interactions energy: -410.776 where: short stacking energy: -157.125 Base-Backbone interact. energy: -0.001 local terms energy: -153.118276 where: bonds (distance) C4'-P energy: -28.747 bonds (distance) P-C4' energy: -22.953 flat angles C4'-P-C4' energy: -28.822 flat angles P-C4'-P energy: -24.346 tors. eta vs tors. theta energy: -48.250 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: 5 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -550.105587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.105587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.496860 (E_RNA) where: Base-Base interactions energy: -405.159 where: short stacking energy: -150.590 Base-Backbone interact. energy: -0.003 local terms energy: -145.335649 where: bonds (distance) C4'-P energy: -25.902 bonds (distance) P-C4' energy: -19.207 flat angles C4'-P-C4' energy: -31.519 flat angles P-C4'-P energy: -21.798 tors. eta vs tors. theta energy: -46.909 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -558.442621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.442621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.806419 (E_RNA) where: Base-Base interactions energy: -411.572 where: short stacking energy: -154.042 Base-Backbone interact. energy: -0.001 local terms energy: -147.367828 where: bonds (distance) C4'-P energy: -24.867 bonds (distance) P-C4' energy: -17.811 flat angles C4'-P-C4' energy: -29.716 flat angles P-C4'-P energy: -25.835 tors. eta vs tors. theta energy: -49.140 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -551.762297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.762297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.107496 (E_RNA) where: Base-Base interactions energy: -395.880 where: short stacking energy: -147.732 Base-Backbone interact. energy: -0.003 local terms energy: -156.285039 where: bonds (distance) C4'-P energy: -24.720 bonds (distance) P-C4' energy: -26.705 flat angles C4'-P-C4' energy: -32.653 flat angles P-C4'-P energy: -23.240 tors. eta vs tors. theta energy: -48.967 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -565.411547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.411547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.795184 (E_RNA) where: Base-Base interactions energy: -406.424 where: short stacking energy: -157.863 Base-Backbone interact. energy: -0.001 local terms energy: -159.369857 where: bonds (distance) C4'-P energy: -24.644 bonds (distance) P-C4' energy: -29.390 flat angles C4'-P-C4' energy: -28.503 flat angles P-C4'-P energy: -26.774 tors. eta vs tors. theta energy: -50.059 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -509.115120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.115120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.763600 (E_RNA) where: Base-Base interactions energy: -381.519 where: short stacking energy: -140.562 Base-Backbone interact. energy: -0.194 local terms energy: -128.050091 where: bonds (distance) C4'-P energy: -21.065 bonds (distance) P-C4' energy: -20.379 flat angles C4'-P-C4' energy: -27.543 flat angles P-C4'-P energy: -15.176 tors. eta vs tors. theta energy: -43.887 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: 1, replica: 2 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -595.206878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.206878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.461477 (E_RNA) where: Base-Base interactions energy: -426.809 where: short stacking energy: -164.725 Base-Backbone interact. energy: -0.123 local terms energy: -168.529391 where: bonds (distance) C4'-P energy: -27.768 bonds (distance) P-C4' energy: -32.704 flat angles C4'-P-C4' energy: -31.787 flat angles P-C4'-P energy: -24.987 tors. eta vs tors. theta energy: -51.284 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -589.498182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.498182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.668503 (E_RNA) where: Base-Base interactions energy: -416.333 where: short stacking energy: -157.955 Base-Backbone interact. energy: -0.001 local terms energy: -173.335266 where: bonds (distance) C4'-P energy: -31.525 bonds (distance) P-C4' energy: -32.029 flat angles C4'-P-C4' energy: -34.169 flat angles P-C4'-P energy: -26.675 tors. eta vs tors. theta energy: -48.937 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: 3 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -579.595662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.595662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.196216 (E_RNA) where: Base-Base interactions energy: -419.801 where: short stacking energy: -161.858 Base-Backbone interact. energy: -0.000 local terms energy: -160.394520 where: bonds (distance) C4'-P energy: -31.433 bonds (distance) P-C4' energy: -22.292 flat angles C4'-P-C4' energy: -32.899 flat angles P-C4'-P energy: -22.711 tors. eta vs tors. theta energy: -51.060 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: 4, replica: 6 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -566.396231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.396231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.669804 (E_RNA) where: Base-Base interactions energy: -409.238 where: short stacking energy: -151.269 Base-Backbone interact. energy: -0.004 local terms energy: -157.427442 where: bonds (distance) C4'-P energy: -24.782 bonds (distance) P-C4' energy: -30.684 flat angles C4'-P-C4' energy: -33.421 flat angles P-C4'-P energy: -22.063 tors. eta vs tors. theta energy: -46.477 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: 5, replica: 5 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -551.675040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.675040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.230211 (E_RNA) where: Base-Base interactions energy: -409.443 where: short stacking energy: -156.916 Base-Backbone interact. energy: -0.575 local terms energy: -142.212231 where: bonds (distance) C4'-P energy: -22.758 bonds (distance) P-C4' energy: -25.424 flat angles C4'-P-C4' energy: -27.512 flat angles P-C4'-P energy: -21.903 tors. eta vs tors. theta energy: -44.615 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: 4 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -553.894655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.894655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.278208 (E_RNA) where: Base-Base interactions energy: -410.067 where: short stacking energy: -152.388 Base-Backbone interact. energy: -0.016 local terms energy: -144.194860 where: bonds (distance) C4'-P energy: -20.774 bonds (distance) P-C4' energy: -25.148 flat angles C4'-P-C4' energy: -27.276 flat angles P-C4'-P energy: -22.456 tors. eta vs tors. theta energy: -48.541 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: 300 Temperature: 1.200000 Total energy: -547.707206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.707206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.958364 (E_RNA) where: Base-Base interactions energy: -396.896 where: short stacking energy: -152.078 Base-Backbone interact. energy: -0.003 local terms energy: -151.059517 where: bonds (distance) C4'-P energy: -29.795 bonds (distance) P-C4' energy: -26.475 flat angles C4'-P-C4' energy: -30.215 flat angles P-C4'-P energy: -19.611 tors. eta vs tors. theta energy: -44.964 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: 8, replica: 10 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -558.482365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.482365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.782662 (E_RNA) where: Base-Base interactions energy: -406.467 where: short stacking energy: -161.406 Base-Backbone interact. energy: -0.006 local terms energy: -152.309741 where: bonds (distance) C4'-P energy: -21.560 bonds (distance) P-C4' energy: -27.001 flat angles C4'-P-C4' energy: -28.811 flat angles P-C4'-P energy: -24.339 tors. eta vs tors. theta energy: -50.599 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -524.592199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.592199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.188017 (E_RNA) where: Base-Base interactions energy: -387.325 where: short stacking energy: -146.130 Base-Backbone interact. energy: -0.009 local terms energy: -137.854170 where: bonds (distance) C4'-P energy: -23.785 bonds (distance) P-C4' energy: -26.295 flat angles C4'-P-C4' energy: -22.497 flat angles P-C4'-P energy: -19.588 tors. eta vs tors. theta energy: -45.689 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: 1 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -527.218209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.218209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.697136 (E_RNA) where: Base-Base interactions energy: -384.654 where: short stacking energy: -147.903 Base-Backbone interact. energy: -0.005 local terms energy: -143.038172 where: bonds (distance) C4'-P energy: -23.654 bonds (distance) P-C4' energy: -25.636 flat angles C4'-P-C4' energy: -23.795 flat angles P-C4'-P energy: -21.658 tors. eta vs tors. theta energy: -48.294 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: 1, replica: 2 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -592.951271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.951271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.130869 (E_RNA) where: Base-Base interactions energy: -426.428 where: short stacking energy: -164.741 Base-Backbone interact. energy: -0.213 local terms energy: -166.490199 where: bonds (distance) C4'-P energy: -29.118 bonds (distance) P-C4' energy: -27.796 flat angles C4'-P-C4' energy: -32.469 flat angles P-C4'-P energy: -24.563 tors. eta vs tors. theta energy: -52.544 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: 2, replica: 7 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -588.280409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.280409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.314890 (E_RNA) where: Base-Base interactions energy: -430.833 where: short stacking energy: -163.706 Base-Backbone interact. energy: -0.291 local terms energy: -157.190291 where: bonds (distance) C4'-P energy: -24.100 bonds (distance) P-C4' energy: -22.437 flat angles C4'-P-C4' energy: -34.852 flat angles P-C4'-P energy: -25.808 tors. eta vs tors. theta energy: -49.993 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: 301 Temperature: 1.000000 Total energy: -581.235947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.235947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.323533 (E_RNA) where: Base-Base interactions energy: -417.979 where: short stacking energy: -157.193 Base-Backbone interact. energy: -0.002 local terms energy: -163.342726 where: bonds (distance) C4'-P energy: -26.338 bonds (distance) P-C4' energy: -31.971 flat angles C4'-P-C4' energy: -31.696 flat angles P-C4'-P energy: -23.219 tors. eta vs tors. theta energy: -50.119 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -582.013532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.013532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.433215 (E_RNA) where: Base-Base interactions energy: -417.538 where: short stacking energy: -166.900 Base-Backbone interact. energy: -0.002 local terms energy: -164.893085 where: bonds (distance) C4'-P energy: -26.732 bonds (distance) P-C4' energy: -29.816 flat angles C4'-P-C4' energy: -34.188 flat angles P-C4'-P energy: -25.845 tors. eta vs tors. theta energy: -48.312 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: 5 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -557.471543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.471543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.618219 (E_RNA) where: Base-Base interactions energy: -412.932 where: short stacking energy: -154.283 Base-Backbone interact. energy: -0.164 local terms energy: -144.801569 where: bonds (distance) C4'-P energy: -24.629 bonds (distance) P-C4' energy: -22.997 flat angles C4'-P-C4' energy: -30.590 flat angles P-C4'-P energy: -18.645 tors. eta vs tors. theta energy: -47.941 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.280 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -547.524464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.524464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.230043 (E_RNA) where: Base-Base interactions energy: -393.356 where: short stacking energy: -155.578 Base-Backbone interact. energy: -0.004 local terms energy: -155.582761 where: bonds (distance) C4'-P energy: -26.718 bonds (distance) P-C4' energy: -31.474 flat angles C4'-P-C4' energy: -26.601 flat angles P-C4'-P energy: -25.533 tors. eta vs tors. theta energy: -45.257 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.713 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -541.940553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.940553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.159430 (E_RNA) where: Base-Base interactions energy: -395.024 where: short stacking energy: -146.126 Base-Backbone interact. energy: -0.003 local terms energy: -147.132860 where: bonds (distance) C4'-P energy: -23.059 bonds (distance) P-C4' energy: -22.858 flat angles C4'-P-C4' energy: -26.859 flat angles P-C4'-P energy: -25.669 tors. eta vs tors. theta energy: -48.688 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -560.221112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.221112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.532568 (E_RNA) where: Base-Base interactions energy: -410.972 where: short stacking energy: -156.949 Base-Backbone interact. energy: -0.588 local terms energy: -148.973231 where: bonds (distance) C4'-P energy: -20.021 bonds (distance) P-C4' energy: -25.030 flat angles C4'-P-C4' energy: -32.741 flat angles P-C4'-P energy: -22.070 tors. eta vs tors. theta energy: -49.111 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -516.884377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.884377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.593985 (E_RNA) where: Base-Base interactions energy: -377.133 where: short stacking energy: -135.682 Base-Backbone interact. energy: 0.041 local terms energy: -140.502203 where: bonds (distance) C4'-P energy: -20.066 bonds (distance) P-C4' energy: -26.282 flat angles C4'-P-C4' energy: -28.171 flat angles P-C4'-P energy: -18.917 tors. eta vs tors. theta energy: -47.066 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -515.507041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.507041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.567551 (E_RNA) where: Base-Base interactions energy: -386.864 where: short stacking energy: -142.410 Base-Backbone interact. energy: -0.004 local terms energy: -129.699021 where: bonds (distance) C4'-P energy: -27.050 bonds (distance) P-C4' energy: -9.540 flat angles C4'-P-C4' energy: -28.197 flat angles P-C4'-P energy: -17.625 tors. eta vs tors. theta energy: -47.288 Dist. restrs. and SS energy: 1.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -593.234976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.234976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.262719 (E_RNA) where: Base-Base interactions energy: -420.483 where: short stacking energy: -157.185 Base-Backbone interact. energy: -0.001 local terms energy: -172.779394 where: bonds (distance) C4'-P energy: -35.400 bonds (distance) P-C4' energy: -28.137 flat angles C4'-P-C4' energy: -32.866 flat angles P-C4'-P energy: -25.416 tors. eta vs tors. theta energy: -50.960 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: 2 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -589.459731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.459731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.558715 (E_RNA) where: Base-Base interactions energy: -426.257 where: short stacking energy: -163.482 Base-Backbone interact. energy: -0.000 local terms energy: -163.301355 where: bonds (distance) C4'-P energy: -22.990 bonds (distance) P-C4' energy: -30.496 flat angles C4'-P-C4' energy: -34.040 flat angles P-C4'-P energy: -26.106 tors. eta vs tors. theta energy: -49.669 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: 302 Temperature: 1.000000 Total energy: -574.265878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.265878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.439275 (E_RNA) where: Base-Base interactions energy: -410.372 where: short stacking energy: -148.264 Base-Backbone interact. energy: -0.006 local terms energy: -164.060790 where: bonds (distance) C4'-P energy: -30.887 bonds (distance) P-C4' energy: -28.098 flat angles C4'-P-C4' energy: -31.562 flat angles P-C4'-P energy: -24.221 tors. eta vs tors. theta energy: -49.292 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: 302 Temperature: 1.050000 Total energy: -574.408781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.408781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.571808 (E_RNA) where: Base-Base interactions energy: -427.480 where: short stacking energy: -162.518 Base-Backbone interact. energy: -0.001 local terms energy: -147.091043 where: bonds (distance) C4'-P energy: -15.913 bonds (distance) P-C4' energy: -21.520 flat angles C4'-P-C4' energy: -32.798 flat angles P-C4'-P energy: -26.378 tors. eta vs tors. theta energy: -50.482 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: 5, replica: 4 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -575.623479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.623479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.071424 (E_RNA) where: Base-Base interactions energy: -416.535 where: short stacking energy: -156.523 Base-Backbone interact. energy: -0.001 local terms energy: -159.536120 where: bonds (distance) C4'-P energy: -29.534 bonds (distance) P-C4' energy: -21.228 flat angles C4'-P-C4' energy: -33.569 flat angles P-C4'-P energy: -24.074 tors. eta vs tors. theta energy: -51.131 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: 6, replica: 5 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -553.785938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.785938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.225265 (E_RNA) where: Base-Base interactions energy: -412.325 where: short stacking energy: -154.707 Base-Backbone interact. energy: -0.002 local terms energy: -141.898311 where: bonds (distance) C4'-P energy: -17.852 bonds (distance) P-C4' energy: -26.550 flat angles C4'-P-C4' energy: -32.088 flat angles P-C4'-P energy: -18.835 tors. eta vs tors. theta energy: -46.573 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: 7, replica: 10 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -538.814104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.814104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.240403 (E_RNA) where: Base-Base interactions energy: -387.395 where: short stacking energy: -147.456 Base-Backbone interact. energy: -0.295 local terms energy: -151.550904 where: bonds (distance) C4'-P energy: -26.381 bonds (distance) P-C4' energy: -26.111 flat angles C4'-P-C4' energy: -30.408 flat angles P-C4'-P energy: -21.598 tors. eta vs tors. theta energy: -47.052 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: 9 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -542.686306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.686306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.978782 (E_RNA) where: Base-Base interactions energy: -408.417 where: short stacking energy: -155.468 Base-Backbone interact. energy: -0.009 local terms energy: -134.552809 where: bonds (distance) C4'-P energy: -14.893 bonds (distance) P-C4' energy: -20.732 flat angles C4'-P-C4' energy: -30.229 flat angles P-C4'-P energy: -17.380 tors. eta vs tors. theta energy: -51.319 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: 9, replica: 8 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -535.376028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.376028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.806132 (E_RNA) where: Base-Base interactions energy: -396.187 where: short stacking energy: -148.836 Base-Backbone interact. energy: -0.001 local terms energy: -139.617538 where: bonds (distance) C4'-P energy: -16.605 bonds (distance) P-C4' energy: -22.171 flat angles C4'-P-C4' energy: -32.288 flat angles P-C4'-P energy: -20.804 tors. eta vs tors. theta energy: -47.750 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: 10, replica: 1 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -509.795349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.795349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.468795 (E_RNA) where: Base-Base interactions energy: -397.439 where: short stacking energy: -147.863 Base-Backbone interact. energy: -0.001 local terms energy: -113.028505 where: bonds (distance) C4'-P energy: -14.810 bonds (distance) P-C4' energy: -19.092 flat angles C4'-P-C4' energy: -19.412 flat angles P-C4'-P energy: -16.162 tors. eta vs tors. theta energy: -43.553 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: 1, replica: 7 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -591.117380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.117380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.209002 (E_RNA) where: Base-Base interactions energy: -424.827 where: short stacking energy: -164.851 Base-Backbone interact. energy: -0.000 local terms energy: -166.402520 where: bonds (distance) C4'-P energy: -28.149 bonds (distance) P-C4' energy: -33.932 flat angles C4'-P-C4' energy: -30.587 flat angles P-C4'-P energy: -22.340 tors. eta vs tors. theta energy: -51.395 Dist. restrs. and SS energy: 0.092 (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: 3 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -587.379330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.379330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.441499 (E_RNA) where: Base-Base interactions energy: -430.701 where: short stacking energy: -159.844 Base-Backbone interact. energy: -0.001 local terms energy: -156.738976 where: bonds (distance) C4'-P energy: -28.659 bonds (distance) P-C4' energy: -27.468 flat angles C4'-P-C4' energy: -33.248 flat angles P-C4'-P energy: -19.144 tors. eta vs tors. theta energy: -48.219 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -586.142595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.142595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.294939 (E_RNA) where: Base-Base interactions energy: -421.521 where: short stacking energy: -152.385 Base-Backbone interact. energy: -0.001 local terms energy: -164.772599 where: bonds (distance) C4'-P energy: -25.975 bonds (distance) P-C4' energy: -28.341 flat angles C4'-P-C4' energy: -33.487 flat angles P-C4'-P energy: -25.476 tors. eta vs tors. theta energy: -51.493 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: 4 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -573.545709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.545709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.935228 (E_RNA) where: Base-Base interactions energy: -413.856 where: short stacking energy: -155.606 Base-Backbone interact. energy: -0.001 local terms energy: -160.078323 where: bonds (distance) C4'-P energy: -29.310 bonds (distance) P-C4' energy: -30.762 flat angles C4'-P-C4' energy: -26.636 flat angles P-C4'-P energy: -22.831 tors. eta vs tors. theta energy: -50.540 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: 5, replica: 6 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -561.084900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.084900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.514999 (E_RNA) where: Base-Base interactions energy: -407.954 where: short stacking energy: -155.182 Base-Backbone interact. energy: -0.002 local terms energy: -153.559192 where: bonds (distance) C4'-P energy: -26.389 bonds (distance) P-C4' energy: -24.621 flat angles C4'-P-C4' energy: -31.155 flat angles P-C4'-P energy: -20.034 tors. eta vs tors. theta energy: -51.361 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: 6, replica: 10 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -554.444129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.444129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.784409 (E_RNA) where: Base-Base interactions energy: -410.329 where: short stacking energy: -155.120 Base-Backbone interact. energy: -0.008 local terms energy: -145.266299 where: bonds (distance) C4'-P energy: -21.166 bonds (distance) P-C4' energy: -27.622 flat angles C4'-P-C4' energy: -29.000 flat angles P-C4'-P energy: -18.149 tors. eta vs tors. theta energy: -49.329 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.819 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -548.989280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.989280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.769500 (E_RNA) where: Base-Base interactions energy: -403.880 where: short stacking energy: -154.296 Base-Backbone interact. energy: -0.002 local terms energy: -145.888003 where: bonds (distance) C4'-P energy: -24.382 bonds (distance) P-C4' energy: -23.405 flat angles C4'-P-C4' energy: -27.799 flat angles P-C4'-P energy: -21.306 tors. eta vs tors. theta energy: -48.995 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -529.725991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.725991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.358396 (E_RNA) where: Base-Base interactions energy: -390.880 where: short stacking energy: -145.990 Base-Backbone interact. energy: -0.001 local terms energy: -139.477111 where: bonds (distance) C4'-P energy: -26.475 bonds (distance) P-C4' energy: -23.346 flat angles C4'-P-C4' energy: -23.162 flat angles P-C4'-P energy: -19.336 tors. eta vs tors. theta energy: -47.158 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -536.762175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.762175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.228386 (E_RNA) where: Base-Base interactions energy: -395.888 where: short stacking energy: -146.707 Base-Backbone interact. energy: -0.002 local terms energy: -141.337990 where: bonds (distance) C4'-P energy: -23.760 bonds (distance) P-C4' energy: -21.597 flat angles C4'-P-C4' energy: -29.098 flat angles P-C4'-P energy: -18.302 tors. eta vs tors. theta energy: -48.582 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: 10, replica: 1 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -524.707475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.707475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.004522 (E_RNA) where: Base-Base interactions energy: -398.270 where: short stacking energy: -152.089 Base-Backbone interact. energy: -0.006 local terms energy: -126.728365 where: bonds (distance) C4'-P energy: -15.219 bonds (distance) P-C4' energy: -21.572 flat angles C4'-P-C4' energy: -23.659 flat angles P-C4'-P energy: -18.642 tors. eta vs tors. theta energy: -47.636 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -596.099587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.099587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.256752 (E_RNA) where: Base-Base interactions energy: -429.665 where: short stacking energy: -168.966 Base-Backbone interact. energy: 0.098 local terms energy: -166.689760 where: bonds (distance) C4'-P energy: -30.914 bonds (distance) P-C4' energy: -26.054 flat angles C4'-P-C4' energy: -32.383 flat angles P-C4'-P energy: -26.295 tors. eta vs tors. theta energy: -51.044 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -587.399184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.399184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.545927 (E_RNA) where: Base-Base interactions energy: -423.823 where: short stacking energy: -167.377 Base-Backbone interact. energy: -0.004 local terms energy: -163.718667 where: bonds (distance) C4'-P energy: -26.189 bonds (distance) P-C4' energy: -29.082 flat angles C4'-P-C4' energy: -33.484 flat angles P-C4'-P energy: -23.186 tors. eta vs tors. theta energy: -51.777 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: 304 Temperature: 1.000000 Total energy: -588.575318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.575318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.786776 (E_RNA) where: Base-Base interactions energy: -420.065 where: short stacking energy: -163.638 Base-Backbone interact. energy: -0.004 local terms energy: -168.717411 where: bonds (distance) C4'-P energy: -28.032 bonds (distance) P-C4' energy: -30.888 flat angles C4'-P-C4' energy: -31.115 flat angles P-C4'-P energy: -26.961 tors. eta vs tors. theta energy: -51.722 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: 304 Temperature: 1.050000 Total energy: -569.498219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.498219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.757479 (E_RNA) where: Base-Base interactions energy: -417.553 where: short stacking energy: -156.972 Base-Backbone interact. energy: 0.548 local terms energy: -152.751790 where: bonds (distance) C4'-P energy: -24.188 bonds (distance) P-C4' energy: -25.335 flat angles C4'-P-C4' energy: -31.115 flat angles P-C4'-P energy: -24.215 tors. eta vs tors. theta energy: -47.898 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: 304 Temperature: 1.100000 Total energy: -565.707651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.707651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.027530 (E_RNA) where: Base-Base interactions energy: -413.339 where: short stacking energy: -151.086 Base-Backbone interact. energy: -0.004 local terms energy: -152.684910 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -31.925 flat angles C4'-P-C4' energy: -23.283 flat angles P-C4'-P energy: -23.125 tors. eta vs tors. theta energy: -50.154 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -558.183140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.183140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.434902 (E_RNA) where: Base-Base interactions energy: -409.564 where: short stacking energy: -157.855 Base-Backbone interact. energy: -0.014 local terms energy: -149.281710 where: bonds (distance) C4'-P energy: -28.552 bonds (distance) P-C4' energy: -20.339 flat angles C4'-P-C4' energy: -25.591 flat angles P-C4'-P energy: -23.871 tors. eta vs tors. theta energy: -50.929 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.424 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -562.115879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.115879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.340606 (E_RNA) where: Base-Base interactions energy: -407.847 where: short stacking energy: -158.533 Base-Backbone interact. energy: -0.000 local terms energy: -154.821444 where: bonds (distance) C4'-P energy: -24.400 bonds (distance) P-C4' energy: -25.065 flat angles C4'-P-C4' energy: -30.164 flat angles P-C4'-P energy: -24.196 tors. eta vs tors. theta energy: -50.996 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.328 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -529.680236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.680236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.556323 (E_RNA) where: Base-Base interactions energy: -381.879 where: short stacking energy: -143.922 Base-Backbone interact. energy: -0.001 local terms energy: -148.676521 where: bonds (distance) C4'-P energy: -29.522 bonds (distance) P-C4' energy: -23.247 flat angles C4'-P-C4' energy: -27.542 flat angles P-C4'-P energy: -20.418 tors. eta vs tors. theta energy: -47.947 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -538.722759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.722759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.991389 (E_RNA) where: Base-Base interactions energy: -399.903 where: short stacking energy: -152.070 Base-Backbone interact. energy: 0.484 local terms energy: -139.572327 where: bonds (distance) C4'-P energy: -17.123 bonds (distance) P-C4' energy: -25.822 flat angles C4'-P-C4' energy: -26.784 flat angles P-C4'-P energy: -20.255 tors. eta vs tors. theta energy: -49.589 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: 10, replica: 9 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -538.367786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.367786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.828989 (E_RNA) where: Base-Base interactions energy: -392.039 where: short stacking energy: -152.202 Base-Backbone interact. energy: -0.123 local terms energy: -146.666778 where: bonds (distance) C4'-P energy: -27.195 bonds (distance) P-C4' energy: -25.450 flat angles C4'-P-C4' energy: -29.473 flat angles P-C4'-P energy: -17.568 tors. eta vs tors. theta energy: -46.981 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: 7 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -591.302571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.302571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.634026 (E_RNA) where: Base-Base interactions energy: -420.471 where: short stacking energy: -159.945 Base-Backbone interact. energy: -0.002 local terms energy: -171.161284 where: bonds (distance) C4'-P energy: -25.423 bonds (distance) P-C4' energy: -32.224 flat angles C4'-P-C4' energy: -33.048 flat angles P-C4'-P energy: -28.723 tors. eta vs tors. theta energy: -51.743 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: 3 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -583.495225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.495225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.709344 (E_RNA) where: Base-Base interactions energy: -422.377 where: short stacking energy: -162.806 Base-Backbone interact. energy: -0.000 local terms energy: -161.331667 where: bonds (distance) C4'-P energy: -27.256 bonds (distance) P-C4' energy: -23.534 flat angles C4'-P-C4' energy: -33.216 flat angles P-C4'-P energy: -25.197 tors. eta vs tors. theta energy: -52.129 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: 2 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -585.861960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.861960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.497589 (E_RNA) where: Base-Base interactions energy: -427.976 where: short stacking energy: -165.982 Base-Backbone interact. energy: -0.086 local terms energy: -158.716313 where: bonds (distance) C4'-P energy: -27.664 bonds (distance) P-C4' energy: -26.067 flat angles C4'-P-C4' energy: -29.907 flat angles P-C4'-P energy: -24.417 tors. eta vs tors. theta energy: -50.661 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.280 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -567.715309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.715309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.097582 (E_RNA) where: Base-Base interactions energy: -412.995 where: short stacking energy: -157.025 Base-Backbone interact. energy: -0.017 local terms energy: -155.085569 where: bonds (distance) C4'-P energy: -26.283 bonds (distance) P-C4' energy: -28.044 flat angles C4'-P-C4' energy: -29.496 flat angles P-C4'-P energy: -23.033 tors. eta vs tors. theta energy: -48.229 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: 5, replica: 6 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -564.105684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.105684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.340966 (E_RNA) where: Base-Base interactions energy: -407.307 where: short stacking energy: -158.719 Base-Backbone interact. energy: 0.604 local terms energy: -157.637788 where: bonds (distance) C4'-P energy: -28.552 bonds (distance) P-C4' energy: -25.265 flat angles C4'-P-C4' energy: -31.687 flat angles P-C4'-P energy: -21.504 tors. eta vs tors. theta energy: -50.630 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: 5 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -570.591423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.591423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.896965 (E_RNA) where: Base-Base interactions energy: -416.902 where: short stacking energy: -158.532 Base-Backbone interact. energy: -0.003 local terms energy: -153.992306 where: bonds (distance) C4'-P energy: -24.668 bonds (distance) P-C4' energy: -20.786 flat angles C4'-P-C4' energy: -32.394 flat angles P-C4'-P energy: -27.298 tors. eta vs tors. theta energy: -48.846 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: 7, replica: 10 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -533.275824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.275824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.126488 (E_RNA) where: Base-Base interactions energy: -384.266 where: short stacking energy: -149.230 Base-Backbone interact. energy: -0.148 local terms energy: -150.838733 where: bonds (distance) C4'-P energy: -25.564 bonds (distance) P-C4' energy: -26.210 flat angles C4'-P-C4' energy: -29.712 flat angles P-C4'-P energy: -20.690 tors. eta vs tors. theta energy: -48.662 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.127 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -544.003836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.003836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.368833 (E_RNA) where: Base-Base interactions energy: -398.466 where: short stacking energy: -148.913 Base-Backbone interact. energy: -0.004 local terms energy: -145.899203 where: bonds (distance) C4'-P energy: -23.138 bonds (distance) P-C4' energy: -29.752 flat angles C4'-P-C4' energy: -27.546 flat angles P-C4'-P energy: -14.954 tors. eta vs tors. theta energy: -50.510 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: 8 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -538.529964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.529964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.971733 (E_RNA) where: Base-Base interactions energy: -392.694 where: short stacking energy: -137.741 Base-Backbone interact. energy: -0.419 local terms energy: -145.858725 where: bonds (distance) C4'-P energy: -27.509 bonds (distance) P-C4' energy: -26.112 flat angles C4'-P-C4' energy: -21.152 flat angles P-C4'-P energy: -22.671 tors. eta vs tors. theta energy: -48.414 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: 9 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -534.891310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.891310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.492311 (E_RNA) where: Base-Base interactions energy: -390.503 where: short stacking energy: -153.284 Base-Backbone interact. energy: 0.586 local terms energy: -145.575284 where: bonds (distance) C4'-P energy: -26.562 bonds (distance) P-C4' energy: -22.510 flat angles C4'-P-C4' energy: -29.658 flat angles P-C4'-P energy: -20.829 tors. eta vs tors. theta energy: -46.015 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: 1, replica: 7 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -593.223071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.223071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.560084 (E_RNA) where: Base-Base interactions energy: -428.272 where: short stacking energy: -169.615 Base-Backbone interact. energy: -0.128 local terms energy: -165.433188 where: bonds (distance) C4'-P energy: -28.180 bonds (distance) P-C4' energy: -30.087 flat angles C4'-P-C4' energy: -30.616 flat angles P-C4'-P energy: -24.779 tors. eta vs tors. theta energy: -51.772 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.272 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -588.990893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.990893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.138040 (E_RNA) where: Base-Base interactions energy: -423.706 where: short stacking energy: -159.786 Base-Backbone interact. energy: -0.001 local terms energy: -165.430365 where: bonds (distance) C4'-P energy: -25.874 bonds (distance) P-C4' energy: -31.554 flat angles C4'-P-C4' energy: -31.857 flat angles P-C4'-P energy: -27.042 tors. eta vs tors. theta energy: -49.104 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: 4 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -582.144883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.144883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.206185 (E_RNA) where: Base-Base interactions energy: -426.095 where: short stacking energy: -160.689 Base-Backbone interact. energy: -0.008 local terms energy: -156.103710 where: bonds (distance) C4'-P energy: -20.638 bonds (distance) P-C4' energy: -30.077 flat angles C4'-P-C4' energy: -29.762 flat angles P-C4'-P energy: -24.812 tors. eta vs tors. theta energy: -50.814 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: 2 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -576.915142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.915142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.464657 (E_RNA) where: Base-Base interactions energy: -417.503 where: short stacking energy: -162.054 Base-Backbone interact. energy: -0.000 local terms energy: -159.961085 where: bonds (distance) C4'-P energy: -23.992 bonds (distance) P-C4' energy: -29.401 flat angles C4'-P-C4' energy: -32.242 flat angles P-C4'-P energy: -25.751 tors. eta vs tors. theta energy: -48.576 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: 5, replica: 6 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -565.302086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.302086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.602997 (E_RNA) where: Base-Base interactions energy: -417.787 where: short stacking energy: -161.222 Base-Backbone interact. energy: -0.014 local terms energy: -147.801300 where: bonds (distance) C4'-P energy: -26.165 bonds (distance) P-C4' energy: -15.760 flat angles C4'-P-C4' energy: -32.333 flat angles P-C4'-P energy: -24.742 tors. eta vs tors. theta energy: -48.801 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: 5 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -554.508282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.508282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.764318 (E_RNA) where: Base-Base interactions energy: -401.381 where: short stacking energy: -158.566 Base-Backbone interact. energy: -0.044 local terms energy: -153.340128 where: bonds (distance) C4'-P energy: -27.041 bonds (distance) P-C4' energy: -28.710 flat angles C4'-P-C4' energy: -27.975 flat angles P-C4'-P energy: -21.318 tors. eta vs tors. theta energy: -48.296 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: 1 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -555.106355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.106355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.466480 (E_RNA) where: Base-Base interactions energy: -413.305 where: short stacking energy: -157.421 Base-Backbone interact. energy: -0.004 local terms energy: -142.157863 where: bonds (distance) C4'-P energy: -21.870 bonds (distance) P-C4' energy: -25.285 flat angles C4'-P-C4' energy: -26.899 flat angles P-C4'-P energy: -20.615 tors. eta vs tors. theta energy: -47.488 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -556.283160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.283160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.626111 (E_RNA) where: Base-Base interactions energy: -410.117 where: short stacking energy: -161.817 Base-Backbone interact. energy: -0.029 local terms energy: -146.479601 where: bonds (distance) C4'-P energy: -20.118 bonds (distance) P-C4' energy: -24.172 flat angles C4'-P-C4' energy: -31.367 flat angles P-C4'-P energy: -22.900 tors. eta vs tors. theta energy: -47.923 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -541.260121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.260121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.720987 (E_RNA) where: Base-Base interactions energy: -399.545 where: short stacking energy: -153.325 Base-Backbone interact. energy: -0.004 local terms energy: -142.738077 where: bonds (distance) C4'-P energy: -24.629 bonds (distance) P-C4' energy: -19.927 flat angles C4'-P-C4' energy: -30.335 flat angles P-C4'-P energy: -21.731 tors. eta vs tors. theta energy: -46.117 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.566 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -510.501191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.501191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.002918 (E_RNA) where: Base-Base interactions energy: -378.912 where: short stacking energy: -138.255 Base-Backbone interact. energy: -0.001 local terms energy: -132.089210 where: bonds (distance) C4'-P energy: -22.214 bonds (distance) P-C4' energy: -23.913 flat angles C4'-P-C4' energy: -26.252 flat angles P-C4'-P energy: -14.001 tors. eta vs tors. theta energy: -45.710 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: 1, replica: 7 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -600.184788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.184788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.431493 (E_RNA) where: Base-Base interactions energy: -435.523 where: short stacking energy: -168.434 Base-Backbone interact. energy: -0.002 local terms energy: -164.906517 where: bonds (distance) C4'-P energy: -24.765 bonds (distance) P-C4' energy: -30.921 flat angles C4'-P-C4' energy: -32.294 flat angles P-C4'-P energy: -24.569 tors. eta vs tors. theta energy: -52.357 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: 2, replica: 3 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -584.846297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.846297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.054746 (E_RNA) where: Base-Base interactions energy: -423.148 where: short stacking energy: -159.681 Base-Backbone interact. energy: -0.000 local terms energy: -161.906577 where: bonds (distance) C4'-P energy: -24.612 bonds (distance) P-C4' energy: -27.803 flat angles C4'-P-C4' energy: -35.583 flat angles P-C4'-P energy: -25.292 tors. eta vs tors. theta energy: -48.617 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: 4 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -578.601546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.601546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.090526 (E_RNA) where: Base-Base interactions energy: -414.914 where: short stacking energy: -162.092 Base-Backbone interact. energy: -0.002 local terms energy: -164.175274 where: bonds (distance) C4'-P energy: -28.827 bonds (distance) P-C4' energy: -29.613 flat angles C4'-P-C4' energy: -32.415 flat angles P-C4'-P energy: -22.707 tors. eta vs tors. theta energy: -50.614 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: 4, replica: 6 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -572.851203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.851203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.010540 (E_RNA) where: Base-Base interactions energy: -418.301 where: short stacking energy: -154.819 Base-Backbone interact. energy: -0.001 local terms energy: -154.708350 where: bonds (distance) C4'-P energy: -23.999 bonds (distance) P-C4' energy: -23.352 flat angles C4'-P-C4' energy: -30.438 flat angles P-C4'-P energy: -26.777 tors. eta vs tors. theta energy: -50.142 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: 307 Temperature: 1.100000 Total energy: -570.123093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.123093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.577997 (E_RNA) where: Base-Base interactions energy: -416.366 where: short stacking energy: -160.708 Base-Backbone interact. energy: -0.005 local terms energy: -154.206595 where: bonds (distance) C4'-P energy: -27.290 bonds (distance) P-C4' energy: -25.922 flat angles C4'-P-C4' energy: -30.081 flat angles P-C4'-P energy: -22.248 tors. eta vs tors. theta energy: -48.667 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -556.421484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.421484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.696438 (E_RNA) where: Base-Base interactions energy: -403.373 where: short stacking energy: -154.889 Base-Backbone interact. energy: -0.006 local terms energy: -153.317870 where: bonds (distance) C4'-P energy: -28.420 bonds (distance) P-C4' energy: -23.656 flat angles C4'-P-C4' energy: -28.237 flat angles P-C4'-P energy: -22.203 tors. eta vs tors. theta energy: -50.802 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: 7, replica: 1 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -560.587804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.587804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.672997 (E_RNA) where: Base-Base interactions energy: -412.303 where: short stacking energy: -152.991 Base-Backbone interact. energy: -0.042 local terms energy: -148.328339 where: bonds (distance) C4'-P energy: -22.617 bonds (distance) P-C4' energy: -24.419 flat angles C4'-P-C4' energy: -29.765 flat angles P-C4'-P energy: -21.413 tors. eta vs tors. theta energy: -50.115 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -547.564069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.564069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.260924 (E_RNA) where: Base-Base interactions energy: -403.963 where: short stacking energy: -154.379 Base-Backbone interact. energy: -0.003 local terms energy: -144.950156 where: bonds (distance) C4'-P energy: -20.890 bonds (distance) P-C4' energy: -23.974 flat angles C4'-P-C4' energy: -32.114 flat angles P-C4'-P energy: -19.981 tors. eta vs tors. theta energy: -47.991 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.655 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -531.812142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.812142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.043371 (E_RNA) where: Base-Base interactions energy: -392.183 where: short stacking energy: -152.276 Base-Backbone interact. energy: -0.005 local terms energy: -140.855018 where: bonds (distance) C4'-P energy: -20.107 bonds (distance) P-C4' energy: -21.539 flat angles C4'-P-C4' energy: -27.588 flat angles P-C4'-P energy: -22.377 tors. eta vs tors. theta energy: -49.244 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: 8 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -515.623671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.623671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.694266 (E_RNA) where: Base-Base interactions energy: -396.556 where: short stacking energy: -153.370 Base-Backbone interact. energy: -0.006 local terms energy: -120.132818 where: bonds (distance) C4'-P energy: -13.503 bonds (distance) P-C4' energy: -20.394 flat angles C4'-P-C4' energy: -26.116 flat angles P-C4'-P energy: -13.254 tors. eta vs tors. theta energy: -46.867 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: 3 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -592.728651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.728651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.824484 (E_RNA) where: Base-Base interactions energy: -427.825 where: short stacking energy: -170.260 Base-Backbone interact. energy: -0.002 local terms energy: -164.996992 where: bonds (distance) C4'-P energy: -31.897 bonds (distance) P-C4' energy: -23.631 flat angles C4'-P-C4' energy: -34.732 flat angles P-C4'-P energy: -24.011 tors. eta vs tors. theta energy: -50.726 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -582.092696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.092696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.494135 (E_RNA) where: Base-Base interactions energy: -414.689 where: short stacking energy: -159.379 Base-Backbone interact. energy: -0.001 local terms energy: -167.804267 where: bonds (distance) C4'-P energy: -27.389 bonds (distance) P-C4' energy: -26.390 flat angles C4'-P-C4' energy: -35.306 flat angles P-C4'-P energy: -29.065 tors. eta vs tors. theta energy: -49.655 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: 6 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -574.024039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.024039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.465464 (E_RNA) where: Base-Base interactions energy: -418.791 where: short stacking energy: -159.889 Base-Backbone interact. energy: -0.007 local terms energy: -155.667513 where: bonds (distance) C4'-P energy: -25.987 bonds (distance) P-C4' energy: -27.927 flat angles C4'-P-C4' energy: -28.964 flat angles P-C4'-P energy: -25.029 tors. eta vs tors. theta energy: -47.762 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: 4, replica: 4 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -577.722149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.722149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.335936 (E_RNA) where: Base-Base interactions energy: -416.510 where: short stacking energy: -156.455 Base-Backbone interact. energy: -0.000 local terms energy: -161.825254 where: bonds (distance) C4'-P energy: -28.447 bonds (distance) P-C4' energy: -27.478 flat angles C4'-P-C4' energy: -32.096 flat angles P-C4'-P energy: -21.891 tors. eta vs tors. theta energy: -51.913 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: 5 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -556.268120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.268120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.684679 (E_RNA) where: Base-Base interactions energy: -417.564 where: short stacking energy: -159.991 Base-Backbone interact. energy: -0.003 local terms energy: -139.117130 where: bonds (distance) C4'-P energy: -23.646 bonds (distance) P-C4' energy: -22.273 flat angles C4'-P-C4' energy: -21.587 flat angles P-C4'-P energy: -24.937 tors. eta vs tors. theta energy: -46.674 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -553.833845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.833845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.220390 (E_RNA) where: Base-Base interactions energy: -396.429 where: short stacking energy: -152.836 Base-Backbone interact. energy: -0.001 local terms energy: -157.790527 where: bonds (distance) C4'-P energy: -26.868 bonds (distance) P-C4' energy: -27.418 flat angles C4'-P-C4' energy: -31.429 flat angles P-C4'-P energy: -23.513 tors. eta vs tors. theta energy: -48.562 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -555.020361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.020361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.770689 (E_RNA) where: Base-Base interactions energy: -403.050 where: short stacking energy: -163.022 Base-Backbone interact. energy: 0.028 local terms energy: -152.748775 where: bonds (distance) C4'-P energy: -25.084 bonds (distance) P-C4' energy: -23.740 flat angles C4'-P-C4' energy: -29.095 flat angles P-C4'-P energy: -23.702 tors. eta vs tors. theta energy: -51.128 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: 8, replica: 9 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -554.913830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.913830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.408918 (E_RNA) where: Base-Base interactions energy: -403.104 where: short stacking energy: -152.595 Base-Backbone interact. energy: -0.002 local terms energy: -152.302635 where: bonds (distance) C4'-P energy: -26.857 bonds (distance) P-C4' energy: -25.136 flat angles C4'-P-C4' energy: -30.872 flat angles P-C4'-P energy: -20.077 tors. eta vs tors. theta energy: -49.361 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -552.048077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.048077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.377679 (E_RNA) where: Base-Base interactions energy: -412.815 where: short stacking energy: -156.850 Base-Backbone interact. energy: -0.002 local terms energy: -139.560710 where: bonds (distance) C4'-P energy: -10.292 bonds (distance) P-C4' energy: -27.326 flat angles C4'-P-C4' energy: -30.130 flat angles P-C4'-P energy: -19.828 tors. eta vs tors. theta energy: -51.984 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -525.231326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.231326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.186400 (E_RNA) where: Base-Base interactions energy: -386.574 where: short stacking energy: -147.369 Base-Backbone interact. energy: -0.012 local terms energy: -139.599816 where: bonds (distance) C4'-P energy: -21.118 bonds (distance) P-C4' energy: -18.268 flat angles C4'-P-C4' energy: -28.533 flat angles P-C4'-P energy: -24.342 tors. eta vs tors. theta energy: -47.338 Dist. restrs. and SS energy: 0.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -595.405298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.405298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.663131 (E_RNA) where: Base-Base interactions energy: -430.580 where: short stacking energy: -168.075 Base-Backbone interact. energy: -0.000 local terms energy: -166.174798 where: bonds (distance) C4'-P energy: -29.380 bonds (distance) P-C4' energy: -26.840 flat angles C4'-P-C4' energy: -32.159 flat angles P-C4'-P energy: -27.076 tors. eta vs tors. theta energy: -50.720 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.091 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -587.090850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.090850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.439859 (E_RNA) where: Base-Base interactions energy: -423.690 where: short stacking energy: -165.382 Base-Backbone interact. energy: -0.323 local terms energy: -163.427347 where: bonds (distance) C4'-P energy: -33.640 bonds (distance) P-C4' energy: -25.158 flat angles C4'-P-C4' energy: -32.869 flat angles P-C4'-P energy: -23.233 tors. eta vs tors. theta energy: -48.527 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: 6 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -577.485732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.485732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.783873 (E_RNA) where: Base-Base interactions energy: -415.339 where: short stacking energy: -158.631 Base-Backbone interact. energy: -0.001 local terms energy: -162.444422 where: bonds (distance) C4'-P energy: -33.665 bonds (distance) P-C4' energy: -25.983 flat angles C4'-P-C4' energy: -32.863 flat angles P-C4'-P energy: -22.495 tors. eta vs tors. theta energy: -47.439 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: 4, replica: 4 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -566.816748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.816748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.414323 (E_RNA) where: Base-Base interactions energy: -415.908 where: short stacking energy: -170.261 Base-Backbone interact. energy: -0.047 local terms energy: -151.458654 where: bonds (distance) C4'-P energy: -23.987 bonds (distance) P-C4' energy: -19.229 flat angles C4'-P-C4' energy: -34.744 flat angles P-C4'-P energy: -24.506 tors. eta vs tors. theta energy: -48.993 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: 5, replica: 5 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -562.745637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.745637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.972761 (E_RNA) where: Base-Base interactions energy: -415.821 where: short stacking energy: -164.218 Base-Backbone interact. energy: -0.001 local terms energy: -147.325349 where: bonds (distance) C4'-P energy: -24.472 bonds (distance) P-C4' energy: -26.208 flat angles C4'-P-C4' energy: -27.020 flat angles P-C4'-P energy: -19.597 tors. eta vs tors. theta energy: -50.028 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -554.793162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.793162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.020828 (E_RNA) where: Base-Base interactions energy: -397.191 where: short stacking energy: -151.640 Base-Backbone interact. energy: -0.000 local terms energy: -157.829923 where: bonds (distance) C4'-P energy: -29.157 bonds (distance) P-C4' energy: -26.427 flat angles C4'-P-C4' energy: -30.915 flat angles P-C4'-P energy: -22.683 tors. eta vs tors. theta energy: -48.648 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: 2 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -548.570804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.570804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.748673 (E_RNA) where: Base-Base interactions energy: -402.609 where: short stacking energy: -158.340 Base-Backbone interact. energy: -0.002 local terms energy: -148.538498 where: bonds (distance) C4'-P energy: -22.204 bonds (distance) P-C4' energy: -28.419 flat angles C4'-P-C4' energy: -27.993 flat angles P-C4'-P energy: -20.709 tors. eta vs tors. theta energy: -49.213 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.401 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -544.469580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.469580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.697630 (E_RNA) where: Base-Base interactions energy: -396.160 where: short stacking energy: -150.126 Base-Backbone interact. energy: -0.003 local terms energy: -148.534026 where: bonds (distance) C4'-P energy: -28.997 bonds (distance) P-C4' energy: -23.317 flat angles C4'-P-C4' energy: -26.628 flat angles P-C4'-P energy: -21.415 tors. eta vs tors. theta energy: -48.178 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: 9, replica: 9 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -548.067212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.067212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.526116 (E_RNA) where: Base-Base interactions energy: -397.609 where: short stacking energy: -151.835 Base-Backbone interact. energy: -0.066 local terms energy: -150.850764 where: bonds (distance) C4'-P energy: -23.853 bonds (distance) P-C4' energy: -29.152 flat angles C4'-P-C4' energy: -28.890 flat angles P-C4'-P energy: -22.707 tors. eta vs tors. theta energy: -46.249 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: 8 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -521.906704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.906704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.315359 (E_RNA) where: Base-Base interactions energy: -386.018 where: short stacking energy: -146.760 Base-Backbone interact. energy: -0.002 local terms energy: -136.295432 where: bonds (distance) C4'-P energy: -25.010 bonds (distance) P-C4' energy: -21.713 flat angles C4'-P-C4' energy: -23.432 flat angles P-C4'-P energy: -19.497 tors. eta vs tors. theta energy: -46.644 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: 1, replica: 3 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -589.126225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.126225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.307458 (E_RNA) where: Base-Base interactions energy: -426.374 where: short stacking energy: -164.667 Base-Backbone interact. energy: -0.001 local terms energy: -162.932491 where: bonds (distance) C4'-P energy: -28.020 bonds (distance) P-C4' energy: -30.783 flat angles C4'-P-C4' energy: -29.630 flat angles P-C4'-P energy: -24.103 tors. eta vs tors. theta energy: -50.396 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -588.896749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.896749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.982776 (E_RNA) where: Base-Base interactions energy: -424.088 where: short stacking energy: -158.662 Base-Backbone interact. energy: -0.122 local terms energy: -164.772844 where: bonds (distance) C4'-P energy: -28.814 bonds (distance) P-C4' energy: -32.397 flat angles C4'-P-C4' energy: -31.811 flat angles P-C4'-P energy: -22.326 tors. eta vs tors. theta energy: -49.424 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: 4 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -581.977624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.977624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.290166 (E_RNA) where: Base-Base interactions energy: -428.012 where: short stacking energy: -162.448 Base-Backbone interact. energy: -0.001 local terms energy: -154.277360 where: bonds (distance) C4'-P energy: -24.496 bonds (distance) P-C4' energy: -31.490 flat angles C4'-P-C4' energy: -30.368 flat angles P-C4'-P energy: -17.988 tors. eta vs tors. theta energy: -49.935 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: 6 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -569.050041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.050041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.338241 (E_RNA) where: Base-Base interactions energy: -417.576 where: short stacking energy: -163.839 Base-Backbone interact. energy: -0.002 local terms energy: -151.760510 where: bonds (distance) C4'-P energy: -18.273 bonds (distance) P-C4' energy: -29.979 flat angles C4'-P-C4' energy: -31.128 flat angles P-C4'-P energy: -23.851 tors. eta vs tors. theta energy: -48.530 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -563.656270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.656270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.935026 (E_RNA) where: Base-Base interactions energy: -410.203 where: short stacking energy: -153.829 Base-Backbone interact. energy: -0.001 local terms energy: -153.731419 where: bonds (distance) C4'-P energy: -28.374 bonds (distance) P-C4' energy: -23.422 flat angles C4'-P-C4' energy: -29.655 flat angles P-C4'-P energy: -25.624 tors. eta vs tors. theta energy: -46.656 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: 5 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -543.188592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.188592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.428484 (E_RNA) where: Base-Base interactions energy: -397.776 where: short stacking energy: -154.712 Base-Backbone interact. energy: -0.002 local terms energy: -145.802754 where: bonds (distance) C4'-P energy: -25.121 bonds (distance) P-C4' energy: -31.058 flat angles C4'-P-C4' energy: -24.054 flat angles P-C4'-P energy: -21.042 tors. eta vs tors. theta energy: -44.527 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -561.275925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.275925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.458493 (E_RNA) where: Base-Base interactions energy: -396.445 where: short stacking energy: -151.096 Base-Backbone interact. energy: -0.001 local terms energy: -165.012567 where: bonds (distance) C4'-P energy: -30.644 bonds (distance) P-C4' energy: -32.613 flat angles C4'-P-C4' energy: -29.101 flat angles P-C4'-P energy: -22.537 tors. eta vs tors. theta energy: -50.118 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -555.490207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.490207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.859825 (E_RNA) where: Base-Base interactions energy: -411.636 where: short stacking energy: -154.386 Base-Backbone interact. energy: -0.289 local terms energy: -143.934289 where: bonds (distance) C4'-P energy: -14.767 bonds (distance) P-C4' energy: -25.999 flat angles C4'-P-C4' energy: -28.986 flat angles P-C4'-P energy: -25.182 tors. eta vs tors. theta energy: -49.000 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -548.641203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.641203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.975042 (E_RNA) where: Base-Base interactions energy: -395.315 where: short stacking energy: -152.979 Base-Backbone interact. energy: -0.009 local terms energy: -153.651429 where: bonds (distance) C4'-P energy: -19.485 bonds (distance) P-C4' energy: -32.304 flat angles C4'-P-C4' energy: -31.015 flat angles P-C4'-P energy: -21.350 tors. eta vs tors. theta energy: -49.498 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: 8 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -526.398503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.398503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.561429 (E_RNA) where: Base-Base interactions energy: -393.429 where: short stacking energy: -151.985 Base-Backbone interact. energy: -0.001 local terms energy: -133.131638 where: bonds (distance) C4'-P energy: -23.719 bonds (distance) P-C4' energy: -17.334 flat angles C4'-P-C4' energy: -27.855 flat angles P-C4'-P energy: -16.373 tors. eta vs tors. theta energy: -47.850 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: 1, replica: 3 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -593.606769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.606769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.799461 (E_RNA) where: Base-Base interactions energy: -434.003 where: short stacking energy: -164.736 Base-Backbone interact. energy: -0.003 local terms energy: -159.793800 where: bonds (distance) C4'-P energy: -27.994 bonds (distance) P-C4' energy: -29.433 flat angles C4'-P-C4' energy: -26.409 flat angles P-C4'-P energy: -24.993 tors. eta vs tors. theta energy: -50.965 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: 4 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -581.575540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.575540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.118485 (E_RNA) where: Base-Base interactions energy: -428.206 where: short stacking energy: -163.563 Base-Backbone interact. energy: -0.575 local terms energy: -153.337179 where: bonds (distance) C4'-P energy: -27.726 bonds (distance) P-C4' energy: -23.130 flat angles C4'-P-C4' energy: -30.874 flat angles P-C4'-P energy: -23.990 tors. eta vs tors. theta energy: -47.618 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: 3, replica: 7 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -582.807310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.807310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.978061 (E_RNA) where: Base-Base interactions energy: -417.809 where: short stacking energy: -157.444 Base-Backbone interact. energy: -0.001 local terms energy: -165.168221 where: bonds (distance) C4'-P energy: -25.333 bonds (distance) P-C4' energy: -31.103 flat angles C4'-P-C4' energy: -33.529 flat angles P-C4'-P energy: -25.091 tors. eta vs tors. theta energy: -50.113 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: 1 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -565.144303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.144303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.456915 (E_RNA) where: Base-Base interactions energy: -411.373 where: short stacking energy: -157.371 Base-Backbone interact. energy: -0.002 local terms energy: -154.082879 where: bonds (distance) C4'-P energy: -24.782 bonds (distance) P-C4' energy: -26.369 flat angles C4'-P-C4' energy: -31.191 flat angles P-C4'-P energy: -23.667 tors. eta vs tors. theta energy: -48.075 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: 5, replica: 6 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -559.836963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.836963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.018004 (E_RNA) where: Base-Base interactions energy: -412.661 where: short stacking energy: -159.726 Base-Backbone interact. energy: -0.004 local terms energy: -147.352669 where: bonds (distance) C4'-P energy: -25.697 bonds (distance) P-C4' energy: -23.420 flat angles C4'-P-C4' energy: -29.914 flat angles P-C4'-P energy: -19.904 tors. eta vs tors. theta energy: -48.418 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -548.168060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.168060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.406623 (E_RNA) where: Base-Base interactions energy: -404.130 where: short stacking energy: -151.960 Base-Backbone interact. energy: -0.167 local terms energy: -144.109503 where: bonds (distance) C4'-P energy: -22.550 bonds (distance) P-C4' energy: -20.319 flat angles C4'-P-C4' energy: -28.430 flat angles P-C4'-P energy: -26.163 tors. eta vs tors. theta energy: -46.649 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -550.357148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.357148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.088805 (E_RNA) where: Base-Base interactions energy: -403.188 where: short stacking energy: -148.804 Base-Backbone interact. energy: -0.001 local terms energy: -147.899180 where: bonds (distance) C4'-P energy: -21.188 bonds (distance) P-C4' energy: -22.079 flat angles C4'-P-C4' energy: -34.790 flat angles P-C4'-P energy: -20.559 tors. eta vs tors. theta energy: -49.283 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: 8, replica: 9 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -544.033109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.033109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.791911 (E_RNA) where: Base-Base interactions energy: -398.230 where: short stacking energy: -153.911 Base-Backbone interact. energy: -0.005 local terms energy: -146.557054 where: bonds (distance) C4'-P energy: -23.028 bonds (distance) P-C4' energy: -20.948 flat angles C4'-P-C4' energy: -32.425 flat angles P-C4'-P energy: -20.137 tors. eta vs tors. theta energy: -50.019 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: 9, replica: 2 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -547.002118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.002118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.378202 (E_RNA) where: Base-Base interactions energy: -406.637 where: short stacking energy: -149.331 Base-Backbone interact. energy: -0.014 local terms energy: -140.727546 where: bonds (distance) C4'-P energy: -17.806 bonds (distance) P-C4' energy: -26.009 flat angles C4'-P-C4' energy: -25.874 flat angles P-C4'-P energy: -22.871 tors. eta vs tors. theta energy: -48.168 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: 8 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -511.576983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.576983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.158376 (E_RNA) where: Base-Base interactions energy: -380.909 where: short stacking energy: -142.248 Base-Backbone interact. energy: -0.005 local terms energy: -131.244174 where: bonds (distance) C4'-P energy: -22.304 bonds (distance) P-C4' energy: -24.651 flat angles C4'-P-C4' energy: -20.249 flat angles P-C4'-P energy: -16.177 tors. eta vs tors. theta energy: -47.863 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: 1, replica: 3 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -593.091660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.091660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.403461 (E_RNA) where: Base-Base interactions energy: -431.790 where: short stacking energy: -167.026 Base-Backbone interact. energy: -0.001 local terms energy: -161.612529 where: bonds (distance) C4'-P energy: -22.598 bonds (distance) P-C4' energy: -28.831 flat angles C4'-P-C4' energy: -32.725 flat angles P-C4'-P energy: -28.203 tors. eta vs tors. theta energy: -49.256 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: 312 Temperature: 0.950000 Total energy: -578.411933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.411933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.631850 (E_RNA) where: Base-Base interactions energy: -419.209 where: short stacking energy: -160.869 Base-Backbone interact. energy: -0.005 local terms energy: -160.040092 where: bonds (distance) C4'-P energy: -27.092 bonds (distance) P-C4' energy: -29.211 flat angles C4'-P-C4' energy: -29.837 flat angles P-C4'-P energy: -24.281 tors. eta vs tors. theta energy: -49.620 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.623 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -578.366000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.366000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.737716 (E_RNA) where: Base-Base interactions energy: -422.285 where: short stacking energy: -164.589 Base-Backbone interact. energy: -0.001 local terms energy: -156.451629 where: bonds (distance) C4'-P energy: -27.646 bonds (distance) P-C4' energy: -22.539 flat angles C4'-P-C4' energy: -33.586 flat angles P-C4'-P energy: -22.835 tors. eta vs tors. theta energy: -49.846 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -558.952614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.952614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.031310 (E_RNA) where: Base-Base interactions energy: -401.270 where: short stacking energy: -152.844 Base-Backbone interact. energy: -0.004 local terms energy: -157.758125 where: bonds (distance) C4'-P energy: -25.170 bonds (distance) P-C4' energy: -27.054 flat angles C4'-P-C4' energy: -31.773 flat angles P-C4'-P energy: -26.975 tors. eta vs tors. theta energy: -46.786 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: 5 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -559.790235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.790235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.115827 (E_RNA) where: Base-Base interactions energy: -419.087 where: short stacking energy: -159.168 Base-Backbone interact. energy: -0.006 local terms energy: -141.023035 where: bonds (distance) C4'-P energy: -18.370 bonds (distance) P-C4' energy: -25.167 flat angles C4'-P-C4' energy: -23.112 flat angles P-C4'-P energy: -26.288 tors. eta vs tors. theta energy: -48.087 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: 6, replica: 6 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -550.742422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.742422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.853409 (E_RNA) where: Base-Base interactions energy: -408.292 where: short stacking energy: -152.632 Base-Backbone interact. energy: -0.017 local terms energy: -142.544885 where: bonds (distance) C4'-P energy: -17.003 bonds (distance) P-C4' energy: -22.161 flat angles C4'-P-C4' energy: -29.322 flat angles P-C4'-P energy: -25.136 tors. eta vs tors. theta energy: -48.923 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: 10 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -553.082097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.082097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.022328 (E_RNA) where: Base-Base interactions energy: -407.564 where: short stacking energy: -155.552 Base-Backbone interact. energy: -0.001 local terms energy: -146.457090 where: bonds (distance) C4'-P energy: -27.691 bonds (distance) P-C4' energy: -23.079 flat angles C4'-P-C4' energy: -24.224 flat angles P-C4'-P energy: -21.699 tors. eta vs tors. theta energy: -49.764 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -553.604150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.604150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.723633 (E_RNA) where: Base-Base interactions energy: -409.219 where: short stacking energy: -154.507 Base-Backbone interact. energy: 0.241 local terms energy: -145.363221 where: bonds (distance) C4'-P energy: -27.766 bonds (distance) P-C4' energy: -19.873 flat angles C4'-P-C4' energy: -28.872 flat angles P-C4'-P energy: -17.865 tors. eta vs tors. theta energy: -50.987 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.617 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -538.118345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.118345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.631841 (E_RNA) where: Base-Base interactions energy: -391.263 where: short stacking energy: -151.890 Base-Backbone interact. energy: -0.003 local terms energy: -147.366121 where: bonds (distance) C4'-P energy: -26.409 bonds (distance) P-C4' energy: -22.564 flat angles C4'-P-C4' energy: -26.950 flat angles P-C4'-P energy: -21.080 tors. eta vs tors. theta energy: -50.364 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -522.957667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.957667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.769542 (E_RNA) where: Base-Base interactions energy: -378.698 where: short stacking energy: -148.293 Base-Backbone interact. energy: -0.331 local terms energy: -144.740738 where: bonds (distance) C4'-P energy: -24.184 bonds (distance) P-C4' energy: -28.192 flat angles C4'-P-C4' energy: -23.419 flat angles P-C4'-P energy: -20.369 tors. eta vs tors. theta energy: -48.576 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -591.840148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.840148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.930906 (E_RNA) where: Base-Base interactions energy: -432.461 where: short stacking energy: -164.229 Base-Backbone interact. energy: -0.010 local terms energy: -159.459608 where: bonds (distance) C4'-P energy: -27.400 bonds (distance) P-C4' energy: -22.154 flat angles C4'-P-C4' energy: -32.478 flat angles P-C4'-P energy: -26.384 tors. eta vs tors. theta energy: -51.044 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -573.870898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.870898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.150218 (E_RNA) where: Base-Base interactions energy: -422.021 where: short stacking energy: -160.603 Base-Backbone interact. energy: -0.003 local terms energy: -152.126684 where: bonds (distance) C4'-P energy: -19.767 bonds (distance) P-C4' energy: -30.740 flat angles C4'-P-C4' energy: -29.196 flat angles P-C4'-P energy: -23.312 tors. eta vs tors. theta energy: -49.111 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: 7 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -581.085332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.085332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.207462 (E_RNA) where: Base-Base interactions energy: -419.632 where: short stacking energy: -162.109 Base-Backbone interact. energy: -0.239 local terms energy: -162.446289 where: bonds (distance) C4'-P energy: -29.269 bonds (distance) P-C4' energy: -30.657 flat angles C4'-P-C4' energy: -30.453 flat angles P-C4'-P energy: -23.048 tors. eta vs tors. theta energy: -49.019 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.109 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -568.877668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.877668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.278437 (E_RNA) where: Base-Base interactions energy: -415.571 where: short stacking energy: -161.538 Base-Backbone interact. energy: -0.243 local terms energy: -153.645002 where: bonds (distance) C4'-P energy: -24.131 bonds (distance) P-C4' energy: -31.671 flat angles C4'-P-C4' energy: -28.012 flat angles P-C4'-P energy: -22.180 tors. eta vs tors. theta energy: -47.650 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -565.900178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.900178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.152504 (E_RNA) where: Base-Base interactions energy: -409.445 where: short stacking energy: -151.427 Base-Backbone interact. energy: -0.006 local terms energy: -156.701522 where: bonds (distance) C4'-P energy: -28.268 bonds (distance) P-C4' energy: -24.276 flat angles C4'-P-C4' energy: -34.674 flat angles P-C4'-P energy: -21.994 tors. eta vs tors. theta energy: -47.490 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: 313 Temperature: 1.150000 Total energy: -547.704515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.704515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.645238 (E_RNA) where: Base-Base interactions energy: -402.165 where: short stacking energy: -160.621 Base-Backbone interact. energy: -0.010 local terms energy: -146.470012 where: bonds (distance) C4'-P energy: -23.540 bonds (distance) P-C4' energy: -24.509 flat angles C4'-P-C4' energy: -31.866 flat angles P-C4'-P energy: -16.963 tors. eta vs tors. theta energy: -49.593 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -547.569548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.569548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.028248 (E_RNA) where: Base-Base interactions energy: -402.597 where: short stacking energy: -150.982 Base-Backbone interact. energy: -0.030 local terms energy: -145.401448 where: bonds (distance) C4'-P energy: -13.613 bonds (distance) P-C4' energy: -30.100 flat angles C4'-P-C4' energy: -32.216 flat angles P-C4'-P energy: -19.820 tors. eta vs tors. theta energy: -49.653 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: 8, replica: 9 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -555.136923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.136923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.380934 (E_RNA) where: Base-Base interactions energy: -408.480 where: short stacking energy: -157.643 Base-Backbone interact. energy: -0.180 local terms energy: -147.720359 where: bonds (distance) C4'-P energy: -20.634 bonds (distance) P-C4' energy: -27.070 flat angles C4'-P-C4' energy: -28.263 flat angles P-C4'-P energy: -22.033 tors. eta vs tors. theta energy: -49.720 Dist. restrs. and SS energy: 1.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -551.536173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.536173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.810222 (E_RNA) where: Base-Base interactions energy: -400.636 where: short stacking energy: -148.764 Base-Backbone interact. energy: -0.009 local terms energy: -151.164942 where: bonds (distance) C4'-P energy: -18.647 bonds (distance) P-C4' energy: -24.972 flat angles C4'-P-C4' energy: -35.046 flat angles P-C4'-P energy: -21.724 tors. eta vs tors. theta energy: -50.775 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: 313 Temperature: 1.350000 Total energy: -512.774571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.774571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.074811 (E_RNA) where: Base-Base interactions energy: -382.077 where: short stacking energy: -145.937 Base-Backbone interact. energy: -0.240 local terms energy: -130.758256 where: bonds (distance) C4'-P energy: -21.474 bonds (distance) P-C4' energy: -24.982 flat angles C4'-P-C4' energy: -22.163 flat angles P-C4'-P energy: -12.432 tors. eta vs tors. theta energy: -49.708 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: 1, replica: 4 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -596.478547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.478547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.679602 (E_RNA) where: Base-Base interactions energy: -427.659 where: short stacking energy: -162.037 Base-Backbone interact. energy: -0.002 local terms energy: -169.019295 where: bonds (distance) C4'-P energy: -27.936 bonds (distance) P-C4' energy: -31.831 flat angles C4'-P-C4' energy: -33.564 flat angles P-C4'-P energy: -26.123 tors. eta vs tors. theta energy: -49.565 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: 314 Temperature: 0.950000 Total energy: -586.108849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.108849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.324121 (E_RNA) where: Base-Base interactions energy: -426.847 where: short stacking energy: -164.869 Base-Backbone interact. energy: -0.002 local terms energy: -159.575596 where: bonds (distance) C4'-P energy: -27.264 bonds (distance) P-C4' energy: -27.948 flat angles C4'-P-C4' energy: -33.753 flat angles P-C4'-P energy: -21.503 tors. eta vs tors. theta energy: -49.107 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -576.163744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.163744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.572314 (E_RNA) where: Base-Base interactions energy: -417.971 where: short stacking energy: -162.448 Base-Backbone interact. energy: -0.122 local terms energy: -158.479478 where: bonds (distance) C4'-P energy: -28.881 bonds (distance) P-C4' energy: -28.020 flat angles C4'-P-C4' energy: -30.608 flat angles P-C4'-P energy: -21.603 tors. eta vs tors. theta energy: -49.368 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -571.847774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.847774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.988816 (E_RNA) where: Base-Base interactions energy: -413.283 where: short stacking energy: -150.694 Base-Backbone interact. energy: -0.002 local terms energy: -158.703542 where: bonds (distance) C4'-P energy: -27.930 bonds (distance) P-C4' energy: -27.591 flat angles C4'-P-C4' energy: -30.599 flat angles P-C4'-P energy: -24.974 tors. eta vs tors. theta energy: -47.610 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: 10 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -574.611059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.611059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.942676 (E_RNA) where: Base-Base interactions energy: -413.736 where: short stacking energy: -158.248 Base-Backbone interact. energy: 0.728 local terms energy: -161.934060 where: bonds (distance) C4'-P energy: -28.641 bonds (distance) P-C4' energy: -31.004 flat angles C4'-P-C4' energy: -26.924 flat angles P-C4'-P energy: -25.720 tors. eta vs tors. theta energy: -49.645 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: 1 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -562.647717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.647717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.967716 (E_RNA) where: Base-Base interactions energy: -411.812 where: short stacking energy: -161.473 Base-Backbone interact. energy: -0.000 local terms energy: -151.155695 where: bonds (distance) C4'-P energy: -25.149 bonds (distance) P-C4' energy: -22.994 flat angles C4'-P-C4' energy: -30.236 flat angles P-C4'-P energy: -23.933 tors. eta vs tors. theta energy: -48.844 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: 314 Temperature: 1.200000 Total energy: -546.034191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.034191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.381314 (E_RNA) where: Base-Base interactions energy: -396.960 where: short stacking energy: -149.540 Base-Backbone interact. energy: -0.091 local terms energy: -149.330218 where: bonds (distance) C4'-P energy: -21.087 bonds (distance) P-C4' energy: -31.152 flat angles C4'-P-C4' energy: -31.592 flat angles P-C4'-P energy: -17.297 tors. eta vs tors. theta energy: -48.202 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -552.958848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.958848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.254056 (E_RNA) where: Base-Base interactions energy: -413.726 where: short stacking energy: -154.435 Base-Backbone interact. energy: -0.003 local terms energy: -140.303559 where: bonds (distance) C4'-P energy: -22.307 bonds (distance) P-C4' energy: -18.823 flat angles C4'-P-C4' energy: -32.143 flat angles P-C4'-P energy: -20.349 tors. eta vs tors. theta energy: -46.682 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.779 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -533.488813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.488813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.126846 (E_RNA) where: Base-Base interactions energy: -402.659 where: short stacking energy: -149.734 Base-Backbone interact. energy: -0.003 local terms energy: -131.464808 where: bonds (distance) C4'-P energy: -14.944 bonds (distance) P-C4' energy: -24.148 flat angles C4'-P-C4' energy: -26.655 flat angles P-C4'-P energy: -16.400 tors. eta vs tors. theta energy: -49.318 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: 10, replica: 2 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -513.791834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.791834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.490542 (E_RNA) where: Base-Base interactions energy: -387.624 where: short stacking energy: -142.983 Base-Backbone interact. energy: -0.008 local terms energy: -129.055353 where: bonds (distance) C4'-P energy: -23.238 bonds (distance) P-C4' energy: -13.717 flat angles C4'-P-C4' energy: -26.985 flat angles P-C4'-P energy: -17.235 tors. eta vs tors. theta energy: -47.881 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.197 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -591.772182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.772182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.839410 (E_RNA) where: Base-Base interactions energy: -426.705 where: short stacking energy: -161.556 Base-Backbone interact. energy: -0.001 local terms energy: -165.331233 where: bonds (distance) C4'-P energy: -26.982 bonds (distance) P-C4' energy: -30.044 flat angles C4'-P-C4' energy: -30.597 flat angles P-C4'-P energy: -25.899 tors. eta vs tors. theta energy: -51.809 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -585.653205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.653205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.878271 (E_RNA) where: Base-Base interactions energy: -425.196 where: short stacking energy: -156.489 Base-Backbone interact. energy: -0.003 local terms energy: -160.678594 where: bonds (distance) C4'-P energy: -25.991 bonds (distance) P-C4' energy: -28.702 flat angles C4'-P-C4' energy: -31.981 flat angles P-C4'-P energy: -23.383 tors. eta vs tors. theta energy: -50.622 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: 5 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -579.498624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.498624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.854320 (E_RNA) where: Base-Base interactions energy: -421.825 where: short stacking energy: -159.446 Base-Backbone interact. energy: -0.002 local terms energy: -158.027124 where: bonds (distance) C4'-P energy: -28.044 bonds (distance) P-C4' energy: -28.481 flat angles C4'-P-C4' energy: -30.780 flat angles P-C4'-P energy: -22.716 tors. eta vs tors. theta energy: -48.007 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: 4, replica: 7 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -580.329462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.329462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.611811 (E_RNA) where: Base-Base interactions energy: -421.074 where: short stacking energy: -164.596 Base-Backbone interact. energy: -0.001 local terms energy: -159.536816 where: bonds (distance) C4'-P energy: -28.422 bonds (distance) P-C4' energy: -27.599 flat angles C4'-P-C4' energy: -28.287 flat angles P-C4'-P energy: -23.194 tors. eta vs tors. theta energy: -52.035 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -564.663498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.663498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.078843 (E_RNA) where: Base-Base interactions energy: -410.588 where: short stacking energy: -159.077 Base-Backbone interact. energy: -0.000 local terms energy: -154.491131 where: bonds (distance) C4'-P energy: -21.958 bonds (distance) P-C4' energy: -26.898 flat angles C4'-P-C4' energy: -31.869 flat angles P-C4'-P energy: -22.144 tors. eta vs tors. theta energy: -51.622 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: 9 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -545.510912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.510912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.746188 (E_RNA) where: Base-Base interactions energy: -408.428 where: short stacking energy: -155.753 Base-Backbone interact. energy: 3.605 local terms energy: -140.923620 where: bonds (distance) C4'-P energy: -24.795 bonds (distance) P-C4' energy: -14.997 flat angles C4'-P-C4' energy: -29.387 flat angles P-C4'-P energy: -19.916 tors. eta vs tors. theta energy: -51.829 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: 1 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -557.227857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.227857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.652597 (E_RNA) where: Base-Base interactions energy: -405.414 where: short stacking energy: -155.231 Base-Backbone interact. energy: -0.001 local terms energy: -152.238209 where: bonds (distance) C4'-P energy: -24.876 bonds (distance) P-C4' energy: -25.566 flat angles C4'-P-C4' energy: -30.760 flat angles P-C4'-P energy: -22.669 tors. eta vs tors. theta energy: -48.367 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: 6 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -551.230161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.230161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.633080 (E_RNA) where: Base-Base interactions energy: -397.699 where: short stacking energy: -146.509 Base-Backbone interact. energy: -0.001 local terms energy: -153.933276 where: bonds (distance) C4'-P energy: -21.010 bonds (distance) P-C4' energy: -28.846 flat angles C4'-P-C4' energy: -31.802 flat angles P-C4'-P energy: -25.987 tors. eta vs tors. theta energy: -46.289 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: 8 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -532.886073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.886073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.351592 (E_RNA) where: Base-Base interactions energy: -393.661 where: short stacking energy: -147.725 Base-Backbone interact. energy: -0.212 local terms energy: -139.478389 where: bonds (distance) C4'-P energy: -14.080 bonds (distance) P-C4' energy: -29.471 flat angles C4'-P-C4' energy: -27.295 flat angles P-C4'-P energy: -21.600 tors. eta vs tors. theta energy: -47.032 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: 10, replica: 2 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -511.884983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.884983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.203842 (E_RNA) where: Base-Base interactions energy: -394.447 where: short stacking energy: -153.322 Base-Backbone interact. energy: -0.006 local terms energy: -117.751474 where: bonds (distance) C4'-P energy: -12.693 bonds (distance) P-C4' energy: -24.703 flat angles C4'-P-C4' energy: -17.563 flat angles P-C4'-P energy: -16.412 tors. eta vs tors. theta energy: -46.381 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -579.817020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.817020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.051306 (E_RNA) where: Base-Base interactions energy: -425.457 where: short stacking energy: -160.993 Base-Backbone interact. energy: -0.001 local terms energy: -156.066854 where: bonds (distance) C4'-P energy: -29.270 bonds (distance) P-C4' energy: -25.572 flat angles C4'-P-C4' energy: -30.146 flat angles P-C4'-P energy: -23.322 tors. eta vs tors. theta energy: -47.757 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.474 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -576.455594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.455594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.862197 (E_RNA) where: Base-Base interactions energy: -420.592 where: short stacking energy: -162.519 Base-Backbone interact. energy: -0.175 local terms energy: -156.306505 where: bonds (distance) C4'-P energy: -29.898 bonds (distance) P-C4' energy: -23.608 flat angles C4'-P-C4' energy: -30.581 flat angles P-C4'-P energy: -22.203 tors. eta vs tors. theta energy: -50.017 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -570.621370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.621370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.146208 (E_RNA) where: Base-Base interactions energy: -419.157 where: short stacking energy: -158.768 Base-Backbone interact. energy: -0.008 local terms energy: -151.981983 where: bonds (distance) C4'-P energy: -24.227 bonds (distance) P-C4' energy: -32.492 flat angles C4'-P-C4' energy: -28.659 flat angles P-C4'-P energy: -20.161 tors. eta vs tors. theta energy: -46.444 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: 4, replica: 5 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -565.187750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.187750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.543717 (E_RNA) where: Base-Base interactions energy: -415.395 where: short stacking energy: -157.441 Base-Backbone interact. energy: -0.000 local terms energy: -150.148446 where: bonds (distance) C4'-P energy: -18.843 bonds (distance) P-C4' energy: -30.172 flat angles C4'-P-C4' energy: -33.181 flat angles P-C4'-P energy: -18.879 tors. eta vs tors. theta energy: -49.073 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: 5, replica: 10 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -564.848938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.848938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.033919 (E_RNA) where: Base-Base interactions energy: -417.301 where: short stacking energy: -163.510 Base-Backbone interact. energy: -0.001 local terms energy: -147.731579 where: bonds (distance) C4'-P energy: -23.654 bonds (distance) P-C4' energy: -20.197 flat angles C4'-P-C4' energy: -29.454 flat angles P-C4'-P energy: -24.165 tors. eta vs tors. theta energy: -50.261 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: 9 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -557.046008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.046008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.418607 (E_RNA) where: Base-Base interactions energy: -409.233 where: short stacking energy: -159.081 Base-Backbone interact. energy: -0.576 local terms energy: -147.609430 where: bonds (distance) C4'-P energy: -26.999 bonds (distance) P-C4' energy: -27.208 flat angles C4'-P-C4' energy: -26.866 flat angles P-C4'-P energy: -15.984 tors. eta vs tors. theta energy: -50.551 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -544.899409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.899409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.276580 (E_RNA) where: Base-Base interactions energy: -397.198 where: short stacking energy: -152.325 Base-Backbone interact. energy: -0.001 local terms energy: -148.077810 where: bonds (distance) C4'-P energy: -24.252 bonds (distance) P-C4' energy: -19.499 flat angles C4'-P-C4' energy: -30.768 flat angles P-C4'-P energy: -25.605 tors. eta vs tors. theta energy: -47.954 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: 6 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -538.838777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.838777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.206816 (E_RNA) where: Base-Base interactions energy: -386.710 where: short stacking energy: -141.573 Base-Backbone interact. energy: -0.004 local terms energy: -152.492196 where: bonds (distance) C4'-P energy: -23.295 bonds (distance) P-C4' energy: -30.132 flat angles C4'-P-C4' energy: -30.414 flat angles P-C4'-P energy: -24.821 tors. eta vs tors. theta energy: -43.829 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: 8 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -537.348091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.348091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.645568 (E_RNA) where: Base-Base interactions energy: -391.462 where: short stacking energy: -144.491 Base-Backbone interact. energy: -0.016 local terms energy: -146.167559 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -21.487 flat angles C4'-P-C4' energy: -31.837 flat angles P-C4'-P energy: -20.487 tors. eta vs tors. theta energy: -47.286 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: 2 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -518.922619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.922619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.372796 (E_RNA) where: Base-Base interactions energy: -382.204 where: short stacking energy: -138.270 Base-Backbone interact. energy: -0.002 local terms energy: -137.166819 where: bonds (distance) C4'-P energy: -22.856 bonds (distance) P-C4' energy: -24.093 flat angles C4'-P-C4' energy: -23.066 flat angles P-C4'-P energy: -20.785 tors. eta vs tors. theta energy: -46.368 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: 317 Temperature: 0.900000 Total energy: -585.031843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.031843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.544069 (E_RNA) where: Base-Base interactions energy: -432.778 where: short stacking energy: -168.497 Base-Backbone interact. energy: -0.284 local terms energy: -152.549014 where: bonds (distance) C4'-P energy: -20.547 bonds (distance) P-C4' energy: -29.834 flat angles C4'-P-C4' energy: -32.421 flat angles P-C4'-P energy: -20.046 tors. eta vs tors. theta energy: -49.701 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -583.527023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.527023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.656233 (E_RNA) where: Base-Base interactions energy: -422.526 where: short stacking energy: -161.149 Base-Backbone interact. energy: -0.004 local terms energy: -161.126287 where: bonds (distance) C4'-P energy: -25.014 bonds (distance) P-C4' energy: -33.398 flat angles C4'-P-C4' energy: -30.154 flat angles P-C4'-P energy: -21.157 tors. eta vs tors. theta energy: -51.404 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -571.237017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.237017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.333375 (E_RNA) where: Base-Base interactions energy: -413.323 where: short stacking energy: -162.919 Base-Backbone interact. energy: -0.004 local terms energy: -158.319753 where: bonds (distance) C4'-P energy: -25.418 bonds (distance) P-C4' energy: -31.405 flat angles C4'-P-C4' energy: -29.620 flat angles P-C4'-P energy: -21.990 tors. eta vs tors. theta energy: -49.887 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.313 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -574.124182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.124182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.401142 (E_RNA) where: Base-Base interactions energy: -420.893 where: short stacking energy: -156.295 Base-Backbone interact. energy: -0.001 local terms energy: -153.507705 where: bonds (distance) C4'-P energy: -27.082 bonds (distance) P-C4' energy: -25.946 flat angles C4'-P-C4' energy: -30.387 flat angles P-C4'-P energy: -21.530 tors. eta vs tors. theta energy: -48.563 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: 5, replica: 5 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -556.487843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.487843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.871704 (E_RNA) where: Base-Base interactions energy: -406.917 where: short stacking energy: -153.552 Base-Backbone interact. energy: -0.003 local terms energy: -149.951658 where: bonds (distance) C4'-P energy: -21.522 bonds (distance) P-C4' energy: -27.355 flat angles C4'-P-C4' energy: -29.913 flat angles P-C4'-P energy: -22.101 tors. eta vs tors. theta energy: -49.060 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: 6, replica: 1 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -564.733513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.733513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.942741 (E_RNA) where: Base-Base interactions energy: -418.906 where: short stacking energy: -165.326 Base-Backbone interact. energy: -0.045 local terms energy: -145.991841 where: bonds (distance) C4'-P energy: -27.111 bonds (distance) P-C4' energy: -24.189 flat angles C4'-P-C4' energy: -26.510 flat angles P-C4'-P energy: -19.614 tors. eta vs tors. theta energy: -48.568 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -545.393033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.393033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.478122 (E_RNA) where: Base-Base interactions energy: -398.502 where: short stacking energy: -152.893 Base-Backbone interact. energy: -0.003 local terms energy: -146.973427 where: bonds (distance) C4'-P energy: -12.431 bonds (distance) P-C4' energy: -31.139 flat angles C4'-P-C4' energy: -29.421 flat angles P-C4'-P energy: -25.457 tors. eta vs tors. theta energy: -48.525 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -535.440870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.440870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.640791 (E_RNA) where: Base-Base interactions energy: -389.479 where: short stacking energy: -146.858 Base-Backbone interact. energy: -0.000 local terms energy: -146.161265 where: bonds (distance) C4'-P energy: -21.308 bonds (distance) P-C4' energy: -23.469 flat angles C4'-P-C4' energy: -29.196 flat angles P-C4'-P energy: -23.660 tors. eta vs tors. theta energy: -48.528 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: 8 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -537.395954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.395954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.960643 (E_RNA) where: Base-Base interactions energy: -393.306 where: short stacking energy: -151.430 Base-Backbone interact. energy: -0.000 local terms energy: -144.654039 where: bonds (distance) C4'-P energy: -26.710 bonds (distance) P-C4' energy: -19.347 flat angles C4'-P-C4' energy: -27.764 flat angles P-C4'-P energy: -22.377 tors. eta vs tors. theta energy: -48.456 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: 10, replica: 2 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -509.477584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.477584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.604896 (E_RNA) where: Base-Base interactions energy: -380.591 where: short stacking energy: -137.885 Base-Backbone interact. energy: -0.064 local terms energy: -128.949849 where: bonds (distance) C4'-P energy: -15.858 bonds (distance) P-C4' energy: -22.135 flat angles C4'-P-C4' energy: -29.409 flat angles P-C4'-P energy: -18.555 tors. eta vs tors. theta energy: -42.993 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -593.768166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.768166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.959338 (E_RNA) where: Base-Base interactions energy: -420.586 where: short stacking energy: -162.247 Base-Backbone interact. energy: -0.000 local terms energy: -174.140666 where: bonds (distance) C4'-P energy: -30.908 bonds (distance) P-C4' energy: -32.753 flat angles C4'-P-C4' energy: -34.058 flat angles P-C4'-P energy: -24.274 tors. eta vs tors. theta energy: -52.148 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.768 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -578.635351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.635351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.314517 (E_RNA) where: Base-Base interactions energy: -424.488 where: short stacking energy: -164.173 Base-Backbone interact. energy: -0.001 local terms energy: -154.825754 where: bonds (distance) C4'-P energy: -29.680 bonds (distance) P-C4' energy: -26.098 flat angles C4'-P-C4' energy: -26.184 flat angles P-C4'-P energy: -23.122 tors. eta vs tors. theta energy: -49.741 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -586.385324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.385324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.606044 (E_RNA) where: Base-Base interactions energy: -420.553 where: short stacking energy: -157.488 Base-Backbone interact. energy: -0.122 local terms energy: -165.930619 where: bonds (distance) C4'-P energy: -28.055 bonds (distance) P-C4' energy: -28.308 flat angles C4'-P-C4' energy: -32.528 flat angles P-C4'-P energy: -26.091 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: 4, replica: 7 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -571.073114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.073114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.221153 (E_RNA) where: Base-Base interactions energy: -413.484 where: short stacking energy: -162.834 Base-Backbone interact. energy: 0.419 local terms energy: -158.156147 where: bonds (distance) C4'-P energy: -27.910 bonds (distance) P-C4' energy: -23.963 flat angles C4'-P-C4' energy: -33.391 flat angles P-C4'-P energy: -22.524 tors. eta vs tors. theta energy: -50.367 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: 5, replica: 5 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -565.066885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.066885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.328511 (E_RNA) where: Base-Base interactions energy: -415.420 where: short stacking energy: -156.658 Base-Backbone interact. energy: -0.001 local terms energy: -149.907722 where: bonds (distance) C4'-P energy: -25.178 bonds (distance) P-C4' energy: -22.525 flat angles C4'-P-C4' energy: -26.544 flat angles P-C4'-P energy: -25.327 tors. eta vs tors. theta energy: -50.334 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -558.982857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.982857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.135779 (E_RNA) where: Base-Base interactions energy: -405.710 where: short stacking energy: -158.475 Base-Backbone interact. energy: -0.054 local terms energy: -153.371712 where: bonds (distance) C4'-P energy: -27.829 bonds (distance) P-C4' energy: -27.177 flat angles C4'-P-C4' energy: -27.570 flat angles P-C4'-P energy: -21.518 tors. eta vs tors. theta energy: -49.278 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: 318 Temperature: 1.200000 Total energy: -547.542370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.542370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.063231 (E_RNA) where: Base-Base interactions energy: -402.506 where: short stacking energy: -157.205 Base-Backbone interact. energy: -0.001 local terms energy: -145.556082 where: bonds (distance) C4'-P energy: -25.310 bonds (distance) P-C4' energy: -15.574 flat angles C4'-P-C4' energy: -31.112 flat angles P-C4'-P energy: -25.410 tors. eta vs tors. theta energy: -48.151 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: 8, replica: 9 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -534.496704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.496704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.540529 (E_RNA) where: Base-Base interactions energy: -377.508 where: short stacking energy: -142.516 Base-Backbone interact. energy: -0.002 local terms energy: -160.030386 where: bonds (distance) C4'-P energy: -24.498 bonds (distance) P-C4' energy: -32.283 flat angles C4'-P-C4' energy: -30.778 flat angles P-C4'-P energy: -22.774 tors. eta vs tors. theta energy: -49.698 Dist. restrs. and SS energy: 3.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -538.426822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.426822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.566933 (E_RNA) where: Base-Base interactions energy: -399.707 where: short stacking energy: -154.719 Base-Backbone interact. energy: -0.084 local terms energy: -139.775869 where: bonds (distance) C4'-P energy: -25.051 bonds (distance) P-C4' energy: -15.185 flat angles C4'-P-C4' energy: -31.320 flat angles P-C4'-P energy: -20.454 tors. eta vs tors. theta energy: -47.765 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: 2 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -497.778549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.778549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.915965 (E_RNA) where: Base-Base interactions energy: -370.329 where: short stacking energy: -147.648 Base-Backbone interact. energy: -0.296 local terms energy: -128.291160 where: bonds (distance) C4'-P energy: -18.467 bonds (distance) P-C4' energy: -19.695 flat angles C4'-P-C4' energy: -26.369 flat angles P-C4'-P energy: -17.751 tors. eta vs tors. theta energy: -46.010 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: 3 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -583.953622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.953622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.224030 (E_RNA) where: Base-Base interactions energy: -425.158 where: short stacking energy: -161.104 Base-Backbone interact. energy: -0.001 local terms energy: -159.212659 where: bonds (distance) C4'-P energy: -20.707 bonds (distance) P-C4' energy: -30.344 flat angles C4'-P-C4' energy: -32.963 flat angles P-C4'-P energy: -24.473 tors. eta vs tors. theta energy: -50.727 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -589.715098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.715098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.817292 (E_RNA) where: Base-Base interactions energy: -435.799 where: short stacking energy: -168.979 Base-Backbone interact. energy: -0.001 local terms energy: -154.017769 where: bonds (distance) C4'-P energy: -23.555 bonds (distance) P-C4' energy: -28.181 flat angles C4'-P-C4' energy: -27.411 flat angles P-C4'-P energy: -23.700 tors. eta vs tors. theta energy: -51.171 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: 10 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -576.993995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.993995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.122719 (E_RNA) where: Base-Base interactions energy: -424.688 where: short stacking energy: -158.849 Base-Backbone interact. energy: -0.281 local terms energy: -152.153228 where: bonds (distance) C4'-P energy: -27.853 bonds (distance) P-C4' energy: -25.708 flat angles C4'-P-C4' energy: -25.218 flat angles P-C4'-P energy: -28.104 tors. eta vs tors. theta energy: -45.270 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -566.119319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.119319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.354805 (E_RNA) where: Base-Base interactions energy: -409.800 where: short stacking energy: -155.620 Base-Backbone interact. energy: -0.002 local terms energy: -156.552049 where: bonds (distance) C4'-P energy: -24.205 bonds (distance) P-C4' energy: -27.597 flat angles C4'-P-C4' energy: -33.195 flat angles P-C4'-P energy: -25.995 tors. eta vs tors. theta energy: -45.560 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: 5, replica: 5 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -566.785783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.785783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.235577 (E_RNA) where: Base-Base interactions energy: -413.133 where: short stacking energy: -156.566 Base-Backbone interact. energy: -0.000 local terms energy: -154.102646 where: bonds (distance) C4'-P energy: -16.121 bonds (distance) P-C4' energy: -29.130 flat angles C4'-P-C4' energy: -32.493 flat angles P-C4'-P energy: -25.618 tors. eta vs tors. theta energy: -50.742 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -542.522113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.522113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.689319 (E_RNA) where: Base-Base interactions energy: -398.672 where: short stacking energy: -145.135 Base-Backbone interact. energy: -0.002 local terms energy: -145.269732 where: bonds (distance) C4'-P energy: -14.070 bonds (distance) P-C4' energy: -28.248 flat angles C4'-P-C4' energy: -30.336 flat angles P-C4'-P energy: -24.366 tors. eta vs tors. theta energy: -48.250 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.255 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -550.177287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.177287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.277112 (E_RNA) where: Base-Base interactions energy: -401.588 where: short stacking energy: -161.444 Base-Backbone interact. energy: -0.173 local terms energy: -149.515925 where: bonds (distance) C4'-P energy: -21.062 bonds (distance) P-C4' energy: -22.818 flat angles C4'-P-C4' energy: -31.651 flat angles P-C4'-P energy: -26.521 tors. eta vs tors. theta energy: -47.463 Dist. restrs. and SS energy: 1.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -551.387514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.387514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.666246 (E_RNA) where: Base-Base interactions energy: -407.202 where: short stacking energy: -156.273 Base-Backbone interact. energy: -0.042 local terms energy: -144.421887 where: bonds (distance) C4'-P energy: -18.883 bonds (distance) P-C4' energy: -25.962 flat angles C4'-P-C4' energy: -25.926 flat angles P-C4'-P energy: -24.904 tors. eta vs tors. theta energy: -48.748 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: 9, replica: 9 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -541.339182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.339182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.827600 (E_RNA) where: Base-Base interactions energy: -394.463 where: short stacking energy: -148.025 Base-Backbone interact. energy: -0.002 local terms energy: -147.362379 where: bonds (distance) C4'-P energy: -27.411 bonds (distance) P-C4' energy: -26.874 flat angles C4'-P-C4' energy: -30.212 flat angles P-C4'-P energy: -16.473 tors. eta vs tors. theta energy: -46.392 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: 2 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -510.352677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.352677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.920156 (E_RNA) where: Base-Base interactions energy: -379.626 where: short stacking energy: -144.808 Base-Backbone interact. energy: -0.008 local terms energy: -131.285885 where: bonds (distance) C4'-P energy: -16.415 bonds (distance) P-C4' energy: -23.753 flat angles C4'-P-C4' energy: -26.369 flat angles P-C4'-P energy: -19.766 tors. eta vs tors. theta energy: -44.984 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -595.795539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.795539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.003369 (E_RNA) where: Base-Base interactions energy: -426.246 where: short stacking energy: -162.091 Base-Backbone interact. energy: -0.000 local terms energy: -170.165305 where: bonds (distance) C4'-P energy: -27.286 bonds (distance) P-C4' energy: -30.388 flat angles C4'-P-C4' energy: -33.589 flat angles P-C4'-P energy: -26.710 tors. eta vs tors. theta energy: -52.191 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.409 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -591.543482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.543482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.898156 (E_RNA) where: Base-Base interactions energy: -433.901 where: short stacking energy: -168.122 Base-Backbone interact. energy: -0.001 local terms energy: -157.995721 where: bonds (distance) C4'-P energy: -26.500 bonds (distance) P-C4' energy: -29.145 flat angles C4'-P-C4' energy: -27.553 flat angles P-C4'-P energy: -23.314 tors. eta vs tors. theta energy: -51.484 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: 10 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -574.323757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.323757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.576934 (E_RNA) where: Base-Base interactions energy: -417.793 where: short stacking energy: -160.273 Base-Backbone interact. energy: -0.034 local terms energy: -156.750057 where: bonds (distance) C4'-P energy: -32.952 bonds (distance) P-C4' energy: -26.230 flat angles C4'-P-C4' energy: -27.251 flat angles P-C4'-P energy: -24.174 tors. eta vs tors. theta energy: -46.143 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: 7 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -567.009651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.009651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.575647 (E_RNA) where: Base-Base interactions energy: -403.416 where: short stacking energy: -158.051 Base-Backbone interact. energy: -0.020 local terms energy: -164.139843 where: bonds (distance) C4'-P energy: -28.015 bonds (distance) P-C4' energy: -27.343 flat angles C4'-P-C4' energy: -32.985 flat angles P-C4'-P energy: -25.387 tors. eta vs tors. theta energy: -50.410 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -561.923536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.923536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.267400 (E_RNA) where: Base-Base interactions energy: -403.801 where: short stacking energy: -154.924 Base-Backbone interact. energy: -0.011 local terms energy: -158.456077 where: bonds (distance) C4'-P energy: -23.879 bonds (distance) P-C4' energy: -24.975 flat angles C4'-P-C4' energy: -31.776 flat angles P-C4'-P energy: -26.589 tors. eta vs tors. theta energy: -51.237 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: 6, replica: 5 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -563.737835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.737835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.848147 (E_RNA) where: Base-Base interactions energy: -415.811 where: short stacking energy: -156.842 Base-Backbone interact. energy: -0.240 local terms energy: -147.796459 where: bonds (distance) C4'-P energy: -26.271 bonds (distance) P-C4' energy: -29.026 flat angles C4'-P-C4' energy: -28.955 flat angles P-C4'-P energy: -22.241 tors. eta vs tors. theta energy: -41.303 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: 7, replica: 8 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -544.848360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.848360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.986319 (E_RNA) where: Base-Base interactions energy: -405.334 where: short stacking energy: -154.073 Base-Backbone interact. energy: -0.024 local terms energy: -139.628469 where: bonds (distance) C4'-P energy: -20.918 bonds (distance) P-C4' energy: -15.547 flat angles C4'-P-C4' energy: -31.441 flat angles P-C4'-P energy: -21.325 tors. eta vs tors. theta energy: -50.398 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: 8, replica: 1 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -549.090446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.090446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.282522 (E_RNA) where: Base-Base interactions energy: -400.499 where: short stacking energy: -150.347 Base-Backbone interact. energy: -0.001 local terms energy: -148.782794 where: bonds (distance) C4'-P energy: -19.772 bonds (distance) P-C4' energy: -24.688 flat angles C4'-P-C4' energy: -31.149 flat angles P-C4'-P energy: -24.721 tors. eta vs tors. theta energy: -48.453 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: 9, replica: 9 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -540.131772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.131772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.653594 (E_RNA) where: Base-Base interactions energy: -399.157 where: short stacking energy: -154.483 Base-Backbone interact. energy: -0.017 local terms energy: -141.483680 where: bonds (distance) C4'-P energy: -11.916 bonds (distance) P-C4' energy: -26.258 flat angles C4'-P-C4' energy: -33.416 flat angles P-C4'-P energy: -19.870 tors. eta vs tors. theta energy: -50.023 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -497.995757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.995757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.136638 (E_RNA) where: Base-Base interactions energy: -349.938 where: short stacking energy: -130.571 Base-Backbone interact. energy: -0.035 local terms energy: -149.163434 where: bonds (distance) C4'-P energy: -28.638 bonds (distance) P-C4' energy: -26.666 flat angles C4'-P-C4' energy: -25.446 flat angles P-C4'-P energy: -22.131 tors. eta vs tors. theta energy: -46.283 Dist. restrs. and SS energy: 1.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -593.689698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.689698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.810395 (E_RNA) where: Base-Base interactions energy: -426.616 where: short stacking energy: -166.573 Base-Backbone interact. energy: -0.004 local terms energy: -167.190954 where: bonds (distance) C4'-P energy: -26.466 bonds (distance) P-C4' energy: -31.361 flat angles C4'-P-C4' energy: -30.491 flat angles P-C4'-P energy: -27.860 tors. eta vs tors. theta energy: -51.013 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: 4 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -587.096181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.096181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.663181 (E_RNA) where: Base-Base interactions energy: -425.053 where: short stacking energy: -167.717 Base-Backbone interact. energy: -0.002 local terms energy: -163.295585 where: bonds (distance) C4'-P energy: -26.804 bonds (distance) P-C4' energy: -27.709 flat angles C4'-P-C4' energy: -32.928 flat angles P-C4'-P energy: -25.752 tors. eta vs tors. theta energy: -50.102 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.687 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -573.347704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.347704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.632250 (E_RNA) where: Base-Base interactions energy: -423.192 where: short stacking energy: -159.483 Base-Backbone interact. energy: -0.000 local terms energy: -150.440347 where: bonds (distance) C4'-P energy: -27.826 bonds (distance) P-C4' energy: -22.789 flat angles C4'-P-C4' energy: -29.897 flat angles P-C4'-P energy: -20.616 tors. eta vs tors. theta energy: -49.313 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -561.773781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.773781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.865379 (E_RNA) where: Base-Base interactions energy: -406.740 where: short stacking energy: -151.982 Base-Backbone interact. energy: -0.396 local terms energy: -154.729083 where: bonds (distance) C4'-P energy: -23.776 bonds (distance) P-C4' energy: -30.445 flat angles C4'-P-C4' energy: -30.675 flat angles P-C4'-P energy: -21.355 tors. eta vs tors. theta energy: -48.478 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: 7 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -570.751290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.751290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.985146 (E_RNA) where: Base-Base interactions energy: -417.824 where: short stacking energy: -159.045 Base-Backbone interact. energy: -0.001 local terms energy: -153.160656 where: bonds (distance) C4'-P energy: -26.704 bonds (distance) P-C4' energy: -24.196 flat angles C4'-P-C4' energy: -32.368 flat angles P-C4'-P energy: -19.817 tors. eta vs tors. theta energy: -50.075 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: 5 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -551.251913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.251913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.516134 (E_RNA) where: Base-Base interactions energy: -396.154 where: short stacking energy: -155.717 Base-Backbone interact. energy: -0.001 local terms energy: -155.361191 where: bonds (distance) C4'-P energy: -28.944 bonds (distance) P-C4' energy: -27.817 flat angles C4'-P-C4' energy: -30.846 flat angles P-C4'-P energy: -21.148 tors. eta vs tors. theta energy: -46.606 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -551.110330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.110330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.456618 (E_RNA) where: Base-Base interactions energy: -416.750 where: short stacking energy: -159.362 Base-Backbone interact. energy: -0.001 local terms energy: -134.705986 where: bonds (distance) C4'-P energy: -20.750 bonds (distance) P-C4' energy: -16.131 flat angles C4'-P-C4' energy: -29.162 flat angles P-C4'-P energy: -19.846 tors. eta vs tors. theta energy: -48.816 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: 9 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -545.004901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.004901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.890019 (E_RNA) where: Base-Base interactions energy: -408.245 where: short stacking energy: -162.703 Base-Backbone interact. energy: -0.046 local terms energy: -137.599347 where: bonds (distance) C4'-P energy: -18.865 bonds (distance) P-C4' energy: -18.593 flat angles C4'-P-C4' energy: -31.453 flat angles P-C4'-P energy: -22.876 tors. eta vs tors. theta energy: -45.813 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: 9, replica: 1 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -539.192688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.192688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.779030 (E_RNA) where: Base-Base interactions energy: -397.060 where: short stacking energy: -148.434 Base-Backbone interact. energy: -0.008 local terms energy: -142.710327 where: bonds (distance) C4'-P energy: -25.370 bonds (distance) P-C4' energy: -18.912 flat angles C4'-P-C4' energy: -26.901 flat angles P-C4'-P energy: -22.623 tors. eta vs tors. theta energy: -48.904 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: 10, replica: 2 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -481.662731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.662731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.604680 (E_RNA) where: Base-Base interactions energy: -368.748 where: short stacking energy: -139.328 Base-Backbone interact. energy: -0.002 local terms energy: -114.854500 where: bonds (distance) C4'-P energy: -18.368 bonds (distance) P-C4' energy: -21.643 flat angles C4'-P-C4' energy: -24.040 flat angles P-C4'-P energy: -6.290 tors. eta vs tors. theta energy: -44.513 Dist. restrs. and SS energy: 1.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -591.708966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.708966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.829490 (E_RNA) where: Base-Base interactions energy: -431.099 where: short stacking energy: -161.611 Base-Backbone interact. energy: -0.001 local terms energy: -160.729377 where: bonds (distance) C4'-P energy: -27.951 bonds (distance) P-C4' energy: -24.229 flat angles C4'-P-C4' energy: -33.122 flat angles P-C4'-P energy: -24.794 tors. eta vs tors. theta energy: -50.634 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: 322 Temperature: 0.950000 Total energy: -589.303034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.303034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.549017 (E_RNA) where: Base-Base interactions energy: -426.363 where: short stacking energy: -163.295 Base-Backbone interact. energy: -0.000 local terms energy: -163.471804 where: bonds (distance) C4'-P energy: -24.727 bonds (distance) P-C4' energy: -28.992 flat angles C4'-P-C4' energy: -34.308 flat angles P-C4'-P energy: -23.638 tors. eta vs tors. theta energy: -51.808 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -578.173178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.173178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.308480 (E_RNA) where: Base-Base interactions energy: -414.156 where: short stacking energy: -159.665 Base-Backbone interact. energy: -0.001 local terms energy: -164.152077 where: bonds (distance) C4'-P energy: -27.791 bonds (distance) P-C4' energy: -29.186 flat angles C4'-P-C4' energy: -30.375 flat angles P-C4'-P energy: -26.252 tors. eta vs tors. theta energy: -50.548 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: 6 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -561.233760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.233760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.607015 (E_RNA) where: Base-Base interactions energy: -420.601 where: short stacking energy: -158.851 Base-Backbone interact. energy: -0.001 local terms energy: -141.004903 where: bonds (distance) C4'-P energy: -25.312 bonds (distance) P-C4' energy: -16.320 flat angles C4'-P-C4' energy: -29.814 flat angles P-C4'-P energy: -22.681 tors. eta vs tors. theta energy: -46.877 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: 5, replica: 5 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -571.594010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.594010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.194630 (E_RNA) where: Base-Base interactions energy: -416.510 where: short stacking energy: -159.429 Base-Backbone interact. energy: -0.003 local terms energy: -155.682111 where: bonds (distance) C4'-P energy: -24.810 bonds (distance) P-C4' energy: -24.774 flat angles C4'-P-C4' energy: -31.645 flat angles P-C4'-P energy: -24.183 tors. eta vs tors. theta energy: -50.270 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: 6, replica: 7 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -561.261297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.261297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.487978 (E_RNA) where: Base-Base interactions energy: -412.986 where: short stacking energy: -152.167 Base-Backbone interact. energy: -0.001 local terms energy: -148.500669 where: bonds (distance) C4'-P energy: -29.827 bonds (distance) P-C4' energy: -14.239 flat angles C4'-P-C4' energy: -33.186 flat angles P-C4'-P energy: -22.137 tors. eta vs tors. theta energy: -49.112 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -553.339678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.339678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.604018 (E_RNA) where: Base-Base interactions energy: -398.365 where: short stacking energy: -156.802 Base-Backbone interact. energy: -0.029 local terms energy: -155.210028 where: bonds (distance) C4'-P energy: -25.129 bonds (distance) P-C4' energy: -30.547 flat angles C4'-P-C4' energy: -31.924 flat angles P-C4'-P energy: -17.263 tors. eta vs tors. theta energy: -50.347 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: 9 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -534.643830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.643830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.230426 (E_RNA) where: Base-Base interactions energy: -393.358 where: short stacking energy: -147.855 Base-Backbone interact. energy: -0.002 local terms energy: -141.870005 where: bonds (distance) C4'-P energy: -23.655 bonds (distance) P-C4' energy: -25.555 flat angles C4'-P-C4' energy: -26.947 flat angles P-C4'-P energy: -17.041 tors. eta vs tors. theta energy: -48.671 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: 9, replica: 2 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -507.961182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.961182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.895540 (E_RNA) where: Base-Base interactions energy: -374.539 where: short stacking energy: -138.097 Base-Backbone interact. energy: -0.297 local terms energy: -134.059588 where: bonds (distance) C4'-P energy: -21.441 bonds (distance) P-C4' energy: -26.883 flat angles C4'-P-C4' energy: -26.414 flat angles P-C4'-P energy: -15.390 tors. eta vs tors. theta energy: -43.931 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: 322 Temperature: 1.350000 Total energy: -533.055275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.055275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.037701 (E_RNA) where: Base-Base interactions energy: -381.070 where: short stacking energy: -143.269 Base-Backbone interact. energy: -0.005 local terms energy: -152.962967 where: bonds (distance) C4'-P energy: -21.742 bonds (distance) P-C4' energy: -28.439 flat angles C4'-P-C4' energy: -29.362 flat angles P-C4'-P energy: -23.954 tors. eta vs tors. theta energy: -49.467 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: 1, replica: 4 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -591.405655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.405655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.627500 (E_RNA) where: Base-Base interactions energy: -425.183 where: short stacking energy: -161.862 Base-Backbone interact. energy: -0.002 local terms energy: -166.638222 where: bonds (distance) C4'-P energy: -30.962 bonds (distance) P-C4' energy: -28.536 flat angles C4'-P-C4' energy: -35.395 flat angles P-C4'-P energy: -23.843 tors. eta vs tors. theta energy: -47.902 Dist. restrs. and SS energy: 0.222 (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: 3 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -591.013952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.013952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.170577 (E_RNA) where: Base-Base interactions energy: -432.194 where: short stacking energy: -167.705 Base-Backbone interact. energy: -0.001 local terms energy: -159.048991 where: bonds (distance) C4'-P energy: -28.186 bonds (distance) P-C4' energy: -27.324 flat angles C4'-P-C4' energy: -29.078 flat angles P-C4'-P energy: -25.194 tors. eta vs tors. theta energy: -49.266 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -578.503675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.503675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.875609 (E_RNA) where: Base-Base interactions energy: -416.869 where: short stacking energy: -160.386 Base-Backbone interact. energy: -0.001 local terms energy: -162.005709 where: bonds (distance) C4'-P energy: -24.967 bonds (distance) P-C4' energy: -27.940 flat angles C4'-P-C4' energy: -34.126 flat angles P-C4'-P energy: -26.738 tors. eta vs tors. theta energy: -48.235 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -571.647675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.647675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.786608 (E_RNA) where: Base-Base interactions energy: -412.741 where: short stacking energy: -159.841 Base-Backbone interact. energy: -0.004 local terms energy: -159.041801 where: bonds (distance) C4'-P energy: -25.836 bonds (distance) P-C4' energy: -32.389 flat angles C4'-P-C4' energy: -27.413 flat angles P-C4'-P energy: -24.910 tors. eta vs tors. theta energy: -48.495 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: 6 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -553.287850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.287850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.007313 (E_RNA) where: Base-Base interactions energy: -399.895 where: short stacking energy: -153.761 Base-Backbone interact. energy: -0.004 local terms energy: -154.108537 where: bonds (distance) C4'-P energy: -23.856 bonds (distance) P-C4' energy: -24.891 flat angles C4'-P-C4' energy: -32.206 flat angles P-C4'-P energy: -23.347 tors. eta vs tors. theta energy: -49.809 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: 7 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -558.623725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.623725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.721356 (E_RNA) where: Base-Base interactions energy: -413.712 where: short stacking energy: -155.980 Base-Backbone interact. energy: 1.928 local terms energy: -146.937026 where: bonds (distance) C4'-P energy: -23.293 bonds (distance) P-C4' energy: -26.223 flat angles C4'-P-C4' energy: -27.807 flat angles P-C4'-P energy: -21.184 tors. eta vs tors. theta energy: -48.430 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: 7, replica: 8 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -546.712204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.712204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.351768 (E_RNA) where: Base-Base interactions energy: -399.105 where: short stacking energy: -153.426 Base-Backbone interact. energy: -0.000 local terms energy: -148.245920 where: bonds (distance) C4'-P energy: -24.094 bonds (distance) P-C4' energy: -28.788 flat angles C4'-P-C4' energy: -26.977 flat angles P-C4'-P energy: -19.797 tors. eta vs tors. theta energy: -48.589 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: 2 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -533.366383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.366383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.042604 (E_RNA) where: Base-Base interactions energy: -395.846 where: short stacking energy: -152.537 Base-Backbone interact. energy: -0.156 local terms energy: -138.480350 where: bonds (distance) C4'-P energy: -18.960 bonds (distance) P-C4' energy: -22.627 flat angles C4'-P-C4' energy: -32.353 flat angles P-C4'-P energy: -16.576 tors. eta vs tors. theta energy: -47.964 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.440 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -522.902418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.902418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.378305 (E_RNA) where: Base-Base interactions energy: -387.560 where: short stacking energy: -141.700 Base-Backbone interact. energy: -0.024 local terms energy: -137.323322 where: bonds (distance) C4'-P energy: -25.862 bonds (distance) P-C4' energy: -17.640 flat angles C4'-P-C4' energy: -23.634 flat angles P-C4'-P energy: -23.009 tors. eta vs tors. theta energy: -47.179 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.529 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -527.956076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.956076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.503421 (E_RNA) where: Base-Base interactions energy: -397.254 where: short stacking energy: -152.157 Base-Backbone interact. energy: -0.061 local terms energy: -131.188223 where: bonds (distance) C4'-P energy: -19.808 bonds (distance) P-C4' energy: -19.232 flat angles C4'-P-C4' energy: -28.033 flat angles P-C4'-P energy: -17.424 tors. eta vs tors. theta energy: -46.691 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: 3 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -589.189283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.189283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.422298 (E_RNA) where: Base-Base interactions energy: -422.651 where: short stacking energy: -161.610 Base-Backbone interact. energy: -0.009 local terms energy: -167.731410 where: bonds (distance) C4'-P energy: -30.254 bonds (distance) P-C4' energy: -31.856 flat angles C4'-P-C4' energy: -31.789 flat angles P-C4'-P energy: -24.677 tors. eta vs tors. theta energy: -49.156 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.968 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -578.068502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.068502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.406761 (E_RNA) where: Base-Base interactions energy: -426.754 where: short stacking energy: -166.401 Base-Backbone interact. energy: -0.001 local terms energy: -151.651962 where: bonds (distance) C4'-P energy: -28.425 bonds (distance) P-C4' energy: -23.125 flat angles C4'-P-C4' energy: -29.648 flat angles P-C4'-P energy: -20.516 tors. eta vs tors. theta energy: -49.937 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: 5 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -577.204112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.204112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.476954 (E_RNA) where: Base-Base interactions energy: -423.147 where: short stacking energy: -160.841 Base-Backbone interact. energy: -0.002 local terms energy: -154.327954 where: bonds (distance) C4'-P energy: -23.306 bonds (distance) P-C4' energy: -28.751 flat angles C4'-P-C4' energy: -28.481 flat angles P-C4'-P energy: -25.212 tors. eta vs tors. theta energy: -48.578 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: 4, replica: 10 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -568.124431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.124431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.322306 (E_RNA) where: Base-Base interactions energy: -410.258 where: short stacking energy: -161.584 Base-Backbone interact. energy: -0.006 local terms energy: -158.057819 where: bonds (distance) C4'-P energy: -28.008 bonds (distance) P-C4' energy: -27.242 flat angles C4'-P-C4' energy: -30.449 flat angles P-C4'-P energy: -22.819 tors. eta vs tors. theta energy: -49.541 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: 7 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -571.737437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.737437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.865668 (E_RNA) where: Base-Base interactions energy: -420.613 where: short stacking energy: -158.706 Base-Backbone interact. energy: -0.004 local terms energy: -151.248506 where: bonds (distance) C4'-P energy: -19.654 bonds (distance) P-C4' energy: -28.733 flat angles C4'-P-C4' energy: -30.110 flat angles P-C4'-P energy: -22.810 tors. eta vs tors. theta energy: -49.941 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: 6, replica: 6 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -563.771691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.771691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.918877 (E_RNA) where: Base-Base interactions energy: -411.163 where: short stacking energy: -154.560 Base-Backbone interact. energy: -0.003 local terms energy: -152.753470 where: bonds (distance) C4'-P energy: -24.743 bonds (distance) P-C4' energy: -28.336 flat angles C4'-P-C4' energy: -30.477 flat angles P-C4'-P energy: -21.130 tors. eta vs tors. theta energy: -48.068 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: 8 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -540.155485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.155485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.223054 (E_RNA) where: Base-Base interactions energy: -397.782 where: short stacking energy: -150.988 Base-Backbone interact. energy: -0.001 local terms energy: -142.439431 where: bonds (distance) C4'-P energy: -19.757 bonds (distance) P-C4' energy: -13.914 flat angles C4'-P-C4' energy: -34.794 flat angles P-C4'-P energy: -24.881 tors. eta vs tors. theta energy: -49.093 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: 8, replica: 2 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -537.051421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.051421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.491751 (E_RNA) where: Base-Base interactions energy: -401.594 where: short stacking energy: -150.763 Base-Backbone interact. energy: -0.004 local terms energy: -136.558637 where: bonds (distance) C4'-P energy: -19.084 bonds (distance) P-C4' energy: -25.890 flat angles C4'-P-C4' energy: -27.669 flat angles P-C4'-P energy: -18.795 tors. eta vs tors. theta energy: -45.120 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.665 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -534.323006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.323006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.400261 (E_RNA) where: Base-Base interactions energy: -393.021 where: short stacking energy: -140.950 Base-Backbone interact. energy: -0.102 local terms energy: -141.276870 where: bonds (distance) C4'-P energy: -21.307 bonds (distance) P-C4' energy: -25.460 flat angles C4'-P-C4' energy: -29.778 flat angles P-C4'-P energy: -17.915 tors. eta vs tors. theta energy: -46.816 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: 10, replica: 9 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -520.673890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.673890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.065632 (E_RNA) where: Base-Base interactions energy: -376.508 where: short stacking energy: -143.739 Base-Backbone interact. energy: -0.010 local terms energy: -145.600386 where: bonds (distance) C4'-P energy: -20.097 bonds (distance) P-C4' energy: -26.998 flat angles C4'-P-C4' energy: -28.471 flat angles P-C4'-P energy: -24.001 tors. eta vs tors. theta energy: -46.034 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.053 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -580.124497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.124497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.164641 (E_RNA) where: Base-Base interactions energy: -418.234 where: short stacking energy: -155.876 Base-Backbone interact. energy: -0.007 local terms energy: -161.923070 where: bonds (distance) C4'-P energy: -29.401 bonds (distance) P-C4' energy: -27.816 flat angles C4'-P-C4' energy: -31.489 flat angles P-C4'-P energy: -23.827 tors. eta vs tors. theta energy: -49.390 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: 5 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -580.903267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.903267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.098804 (E_RNA) where: Base-Base interactions energy: -424.586 where: short stacking energy: -163.540 Base-Backbone interact. energy: -0.030 local terms energy: -156.483761 where: bonds (distance) C4'-P energy: -33.409 bonds (distance) P-C4' energy: -20.095 flat angles C4'-P-C4' energy: -27.389 flat angles P-C4'-P energy: -25.892 tors. eta vs tors. theta energy: -49.698 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: 4 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -575.194781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.194781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.833312 (E_RNA) where: Base-Base interactions energy: -425.465 where: short stacking energy: -161.360 Base-Backbone interact. energy: -0.002 local terms energy: -151.349652 where: bonds (distance) C4'-P energy: -20.712 bonds (distance) P-C4' energy: -30.683 flat angles C4'-P-C4' energy: -28.314 flat angles P-C4'-P energy: -23.721 tors. eta vs tors. theta energy: -47.921 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.984 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -580.030288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.030288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.251298 (E_RNA) where: Base-Base interactions energy: -425.629 where: short stacking energy: -163.807 Base-Backbone interact. energy: -0.156 local terms energy: -154.466222 where: bonds (distance) C4'-P energy: -29.379 bonds (distance) P-C4' energy: -17.629 flat angles C4'-P-C4' energy: -34.146 flat angles P-C4'-P energy: -22.544 tors. eta vs tors. theta energy: -50.767 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: 325 Temperature: 1.100000 Total energy: -570.268324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.268324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.818494 (E_RNA) where: Base-Base interactions energy: -416.532 where: short stacking energy: -161.750 Base-Backbone interact. energy: -0.003 local terms energy: -154.283579 where: bonds (distance) C4'-P energy: -28.023 bonds (distance) P-C4' energy: -26.815 flat angles C4'-P-C4' energy: -27.612 flat angles P-C4'-P energy: -21.924 tors. eta vs tors. theta energy: -49.910 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -563.255919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.255919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.824542 (E_RNA) where: Base-Base interactions energy: -411.648 where: short stacking energy: -151.940 Base-Backbone interact. energy: -0.589 local terms energy: -151.586856 where: bonds (distance) C4'-P energy: -21.822 bonds (distance) P-C4' energy: -27.277 flat angles C4'-P-C4' energy: -29.198 flat angles P-C4'-P energy: -21.798 tors. eta vs tors. theta energy: -51.491 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: 7, replica: 6 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -542.336441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.336441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.648813 (E_RNA) where: Base-Base interactions energy: -396.231 where: short stacking energy: -147.752 Base-Backbone interact. energy: -0.290 local terms energy: -146.128119 where: bonds (distance) C4'-P energy: -26.338 bonds (distance) P-C4' energy: -23.744 flat angles C4'-P-C4' energy: -29.309 flat angles P-C4'-P energy: -17.365 tors. eta vs tors. theta energy: -49.373 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: 2 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -543.126308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.126308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.245198 (E_RNA) where: Base-Base interactions energy: -395.643 where: short stacking energy: -152.704 Base-Backbone interact. energy: -0.004 local terms energy: -147.598525 where: bonds (distance) C4'-P energy: -20.857 bonds (distance) P-C4' energy: -27.875 flat angles C4'-P-C4' energy: -28.768 flat angles P-C4'-P energy: -21.493 tors. eta vs tors. theta energy: -48.606 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: 1 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -532.539507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.539507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.304685 (E_RNA) where: Base-Base interactions energy: -388.466 where: short stacking energy: -149.260 Base-Backbone interact. energy: -0.009 local terms energy: -144.829668 where: bonds (distance) C4'-P energy: -22.124 bonds (distance) P-C4' energy: -29.390 flat angles C4'-P-C4' energy: -26.793 flat angles P-C4'-P energy: -17.670 tors. eta vs tors. theta energy: -48.852 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -517.058672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.058672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.508908 (E_RNA) where: Base-Base interactions energy: -380.058 where: short stacking energy: -144.554 Base-Backbone interact. energy: -0.099 local terms energy: -137.351129 where: bonds (distance) C4'-P energy: -12.984 bonds (distance) P-C4' energy: -24.918 flat angles C4'-P-C4' energy: -31.364 flat angles P-C4'-P energy: -22.385 tors. eta vs tors. theta energy: -45.700 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: 5 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -590.233716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.233716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.339866 (E_RNA) where: Base-Base interactions energy: -426.921 where: short stacking energy: -162.386 Base-Backbone interact. energy: -0.000 local terms energy: -163.418263 where: bonds (distance) C4'-P energy: -31.237 bonds (distance) P-C4' energy: -23.436 flat angles C4'-P-C4' energy: -32.403 flat angles P-C4'-P energy: -24.808 tors. eta vs tors. theta energy: -51.534 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -578.693032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.693032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.980814 (E_RNA) where: Base-Base interactions energy: -422.913 where: short stacking energy: -162.425 Base-Backbone interact. energy: -0.002 local terms energy: -157.182162 where: bonds (distance) C4'-P energy: -25.316 bonds (distance) P-C4' energy: -25.480 flat angles C4'-P-C4' energy: -30.274 flat angles P-C4'-P energy: -25.295 tors. eta vs tors. theta energy: -50.818 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.117 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -577.692482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.692482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.170917 (E_RNA) where: Base-Base interactions energy: -406.794 where: short stacking energy: -156.734 Base-Backbone interact. energy: -0.001 local terms energy: -171.757861 where: bonds (distance) C4'-P energy: -30.869 bonds (distance) P-C4' energy: -31.569 flat angles C4'-P-C4' energy: -32.420 flat angles P-C4'-P energy: -25.499 tors. eta vs tors. theta energy: -51.401 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.382 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -582.062709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.062709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.102008 (E_RNA) where: Base-Base interactions energy: -423.258 where: short stacking energy: -163.523 Base-Backbone interact. energy: -0.004 local terms energy: -158.840744 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -29.502 flat angles C4'-P-C4' energy: -29.939 flat angles P-C4'-P energy: -24.066 tors. eta vs tors. theta energy: -50.255 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -575.301229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.301229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.915579 (E_RNA) where: Base-Base interactions energy: -414.134 where: short stacking energy: -160.098 Base-Backbone interact. energy: -0.002 local terms energy: -161.779761 where: bonds (distance) C4'-P energy: -25.122 bonds (distance) P-C4' energy: -31.052 flat angles C4'-P-C4' energy: -33.053 flat angles P-C4'-P energy: -22.520 tors. eta vs tors. theta energy: -50.033 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: 6, replica: 8 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -551.812437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.812437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.930938 (E_RNA) where: Base-Base interactions energy: -410.047 where: short stacking energy: -160.590 Base-Backbone interact. energy: -0.003 local terms energy: -141.881075 where: bonds (distance) C4'-P energy: -22.384 bonds (distance) P-C4' energy: -25.650 flat angles C4'-P-C4' energy: -25.212 flat angles P-C4'-P energy: -20.656 tors. eta vs tors. theta energy: -47.979 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -539.774074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.774074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.110782 (E_RNA) where: Base-Base interactions energy: -398.729 where: short stacking energy: -146.980 Base-Backbone interact. energy: -0.004 local terms energy: -141.377915 where: bonds (distance) C4'-P energy: -21.925 bonds (distance) P-C4' energy: -27.431 flat angles C4'-P-C4' energy: -22.243 flat angles P-C4'-P energy: -21.986 tors. eta vs tors. theta energy: -47.792 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: 6 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -538.398735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.398735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.742610 (E_RNA) where: Base-Base interactions energy: -396.621 where: short stacking energy: -146.160 Base-Backbone interact. energy: -0.001 local terms energy: -142.120790 where: bonds (distance) C4'-P energy: -26.504 bonds (distance) P-C4' energy: -24.252 flat angles C4'-P-C4' energy: -26.755 flat angles P-C4'-P energy: -20.395 tors. eta vs tors. theta energy: -44.215 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -526.671777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.671777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.641194 (E_RNA) where: Base-Base interactions energy: -376.304 where: short stacking energy: -142.881 Base-Backbone interact. energy: -0.004 local terms energy: -153.218521 where: bonds (distance) C4'-P energy: -28.902 bonds (distance) P-C4' energy: -26.632 flat angles C4'-P-C4' energy: -26.871 flat angles P-C4'-P energy: -25.317 tors. eta vs tors. theta energy: -45.497 Dist. restrs. and SS energy: 0.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.886 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -533.226260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.226260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.452684 (E_RNA) where: Base-Base interactions energy: -396.340 where: short stacking energy: -147.145 Base-Backbone interact. energy: -0.322 local terms energy: -136.790948 where: bonds (distance) C4'-P energy: -19.987 bonds (distance) P-C4' energy: -18.731 flat angles C4'-P-C4' energy: -32.071 flat angles P-C4'-P energy: -16.681 tors. eta vs tors. theta energy: -49.320 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: 1, replica: 5 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -589.663066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.663066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.135136 (E_RNA) where: Base-Base interactions energy: -427.627 where: short stacking energy: -165.167 Base-Backbone interact. energy: -0.001 local terms energy: -162.507201 where: bonds (distance) C4'-P energy: -30.519 bonds (distance) P-C4' energy: -29.570 flat angles C4'-P-C4' energy: -30.168 flat angles P-C4'-P energy: -24.087 tors. eta vs tors. theta energy: -48.162 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: 2, replica: 4 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -582.155470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.155470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.318002 (E_RNA) where: Base-Base interactions energy: -416.423 where: short stacking energy: -161.235 Base-Backbone interact. energy: -0.002 local terms energy: -165.892963 where: bonds (distance) C4'-P energy: -26.995 bonds (distance) P-C4' energy: -27.737 flat angles C4'-P-C4' energy: -36.096 flat angles P-C4'-P energy: -25.214 tors. eta vs tors. theta energy: -49.850 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: 327 Temperature: 1.000000 Total energy: -579.717598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.717598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.956829 (E_RNA) where: Base-Base interactions energy: -423.089 where: short stacking energy: -161.343 Base-Backbone interact. energy: -0.001 local terms energy: -156.867485 where: bonds (distance) C4'-P energy: -19.964 bonds (distance) P-C4' energy: -27.491 flat angles C4'-P-C4' energy: -31.372 flat angles P-C4'-P energy: -25.871 tors. eta vs tors. theta energy: -52.169 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: 4, replica: 7 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -557.772759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.772759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.244189 (E_RNA) where: Base-Base interactions energy: -405.743 where: short stacking energy: -150.075 Base-Backbone interact. energy: -0.042 local terms energy: -152.459315 where: bonds (distance) C4'-P energy: -29.258 bonds (distance) P-C4' energy: -23.174 flat angles C4'-P-C4' energy: -32.503 flat angles P-C4'-P energy: -19.751 tors. eta vs tors. theta energy: -47.773 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: 5, replica: 10 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -575.525213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.525213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.606750 (E_RNA) where: Base-Base interactions energy: -413.272 where: short stacking energy: -157.268 Base-Backbone interact. energy: -0.000 local terms energy: -162.334709 where: bonds (distance) C4'-P energy: -22.268 bonds (distance) P-C4' energy: -29.237 flat angles C4'-P-C4' energy: -33.469 flat angles P-C4'-P energy: -25.055 tors. eta vs tors. theta energy: -52.306 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: 2 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -556.557174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.557174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.947670 (E_RNA) where: Base-Base interactions energy: -394.720 where: short stacking energy: -147.954 Base-Backbone interact. energy: -0.060 local terms energy: -162.167181 where: bonds (distance) C4'-P energy: -28.580 bonds (distance) P-C4' energy: -30.273 flat angles C4'-P-C4' energy: -31.479 flat angles P-C4'-P energy: -20.869 tors. eta vs tors. theta energy: -50.965 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: 7, replica: 8 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -541.439134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.439134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.918834 (E_RNA) where: Base-Base interactions energy: -392.453 where: short stacking energy: -145.192 Base-Backbone interact. energy: 0.094 local terms energy: -149.560263 where: bonds (distance) C4'-P energy: -21.424 bonds (distance) P-C4' energy: -27.576 flat angles C4'-P-C4' energy: -27.361 flat angles P-C4'-P energy: -24.849 tors. eta vs tors. theta energy: -48.350 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: 8, replica: 9 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -541.767274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.767274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.331418 (E_RNA) where: Base-Base interactions energy: -385.604 where: short stacking energy: -141.843 Base-Backbone interact. energy: -0.132 local terms energy: -158.096927 where: bonds (distance) C4'-P energy: -25.867 bonds (distance) P-C4' energy: -26.791 flat angles C4'-P-C4' energy: -31.316 flat angles P-C4'-P energy: -25.253 tors. eta vs tors. theta energy: -48.871 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.502 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -536.170897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.170897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.655295 (E_RNA) where: Base-Base interactions energy: -400.734 where: short stacking energy: -142.718 Base-Backbone interact. energy: -0.211 local terms energy: -136.629704 where: bonds (distance) C4'-P energy: -20.282 bonds (distance) P-C4' energy: -14.478 flat angles C4'-P-C4' energy: -32.628 flat angles P-C4'-P energy: -23.740 tors. eta vs tors. theta energy: -45.501 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.919 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -536.284042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.284042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.011669 (E_RNA) where: Base-Base interactions energy: -398.268 where: short stacking energy: -153.241 Base-Backbone interact. energy: -0.001 local terms energy: -138.743093 where: bonds (distance) C4'-P energy: -20.290 bonds (distance) P-C4' energy: -21.806 flat angles C4'-P-C4' energy: -26.540 flat angles P-C4'-P energy: -22.058 tors. eta vs tors. theta energy: -48.049 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -584.921469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.921469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.143929 (E_RNA) where: Base-Base interactions energy: -417.165 where: short stacking energy: -161.725 Base-Backbone interact. energy: -0.158 local terms energy: -168.262804 where: bonds (distance) C4'-P energy: -32.890 bonds (distance) P-C4' energy: -28.014 flat angles C4'-P-C4' energy: -33.006 flat angles P-C4'-P energy: -24.639 tors. eta vs tors. theta energy: -49.713 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.442 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -579.486190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.486190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.633258 (E_RNA) where: Base-Base interactions energy: -410.919 where: short stacking energy: -155.142 Base-Backbone interact. energy: -0.173 local terms energy: -168.541105 where: bonds (distance) C4'-P energy: -31.128 bonds (distance) P-C4' energy: -32.343 flat angles C4'-P-C4' energy: -31.119 flat angles P-C4'-P energy: -23.371 tors. eta vs tors. theta energy: -50.581 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: 7 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -575.496285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.496285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.899214 (E_RNA) where: Base-Base interactions energy: -417.302 where: short stacking energy: -157.474 Base-Backbone interact. energy: -0.026 local terms energy: -158.571193 where: bonds (distance) C4'-P energy: -29.628 bonds (distance) P-C4' energy: -29.749 flat angles C4'-P-C4' energy: -30.648 flat angles P-C4'-P energy: -19.224 tors. eta vs tors. theta energy: -49.322 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: 328 Temperature: 1.050000 Total energy: -576.619284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.619284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.142449 (E_RNA) where: Base-Base interactions energy: -417.761 where: short stacking energy: -159.093 Base-Backbone interact. energy: -0.281 local terms energy: -159.100770 where: bonds (distance) C4'-P energy: -25.967 bonds (distance) P-C4' energy: -26.296 flat angles C4'-P-C4' energy: -32.267 flat angles P-C4'-P energy: -23.672 tors. eta vs tors. theta energy: -50.899 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: 5, replica: 2 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -559.219020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.219020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.613303 (E_RNA) where: Base-Base interactions energy: -412.239 where: short stacking energy: -157.629 Base-Backbone interact. energy: -0.283 local terms energy: -147.091583 where: bonds (distance) C4'-P energy: -23.044 bonds (distance) P-C4' energy: -22.353 flat angles C4'-P-C4' energy: -32.462 flat angles P-C4'-P energy: -23.084 tors. eta vs tors. theta energy: -46.149 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -563.863026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.863026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.190215 (E_RNA) where: Base-Base interactions energy: -413.031 where: short stacking energy: -155.420 Base-Backbone interact. energy: -0.001 local terms energy: -151.158427 where: bonds (distance) C4'-P energy: -24.038 bonds (distance) P-C4' energy: -25.333 flat angles C4'-P-C4' energy: -29.233 flat angles P-C4'-P energy: -20.626 tors. eta vs tors. theta energy: -51.929 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: 328 Temperature: 1.200000 Total energy: -533.166389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.166389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.730637 (E_RNA) where: Base-Base interactions energy: -396.392 where: short stacking energy: -147.089 Base-Backbone interact. energy: 0.196 local terms energy: -137.534372 where: bonds (distance) C4'-P energy: -25.064 bonds (distance) P-C4' energy: -22.187 flat angles C4'-P-C4' energy: -27.018 flat angles P-C4'-P energy: -19.002 tors. eta vs tors. theta energy: -44.263 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: 9 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -552.648577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.648577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.199003 (E_RNA) where: Base-Base interactions energy: -406.822 where: short stacking energy: -157.534 Base-Backbone interact. energy: -0.006 local terms energy: -147.282679 where: bonds (distance) C4'-P energy: -27.877 bonds (distance) P-C4' energy: -24.983 flat angles C4'-P-C4' energy: -28.960 flat angles P-C4'-P energy: -17.407 tors. eta vs tors. theta energy: -48.055 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.912 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -529.005848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.005848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.937711 (E_RNA) where: Base-Base interactions energy: -385.635 where: short stacking energy: -145.681 Base-Backbone interact. energy: -0.020 local terms energy: -144.283100 where: bonds (distance) C4'-P energy: -17.541 bonds (distance) P-C4' energy: -30.850 flat angles C4'-P-C4' energy: -29.279 flat angles P-C4'-P energy: -21.237 tors. eta vs tors. theta energy: -45.376 Dist. restrs. and SS energy: 0.932 (S_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: 328 Temperature: 1.350000 Total energy: -532.179927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.179927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.282320 (E_RNA) where: Base-Base interactions energy: -392.406 where: short stacking energy: -142.003 Base-Backbone interact. energy: -0.549 local terms energy: -139.522983 where: bonds (distance) C4'-P energy: -23.584 bonds (distance) P-C4' energy: -23.399 flat angles C4'-P-C4' energy: -23.826 flat angles P-C4'-P energy: -20.237 tors. eta vs tors. theta energy: -48.477 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -587.434303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.434303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.890257 (E_RNA) where: Base-Base interactions energy: -422.053 where: short stacking energy: -162.989 Base-Backbone interact. energy: -0.126 local terms energy: -168.417811 where: bonds (distance) C4'-P energy: -32.851 bonds (distance) P-C4' energy: -27.603 flat angles C4'-P-C4' energy: -32.970 flat angles P-C4'-P energy: -23.798 tors. eta vs tors. theta energy: -51.195 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.706 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -587.210076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.210076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.510080 (E_RNA) where: Base-Base interactions energy: -426.886 where: short stacking energy: -162.444 Base-Backbone interact. energy: -0.001 local terms energy: -160.622317 where: bonds (distance) C4'-P energy: -27.815 bonds (distance) P-C4' energy: -26.294 flat angles C4'-P-C4' energy: -31.116 flat angles P-C4'-P energy: -23.353 tors. eta vs tors. theta energy: -52.044 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: 7 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -577.588213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.588213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.821859 (E_RNA) where: Base-Base interactions energy: -423.650 where: short stacking energy: -160.144 Base-Backbone interact. energy: -0.003 local terms energy: -154.168472 where: bonds (distance) C4'-P energy: -22.683 bonds (distance) P-C4' energy: -27.324 flat angles C4'-P-C4' energy: -32.114 flat angles P-C4'-P energy: -22.812 tors. eta vs tors. theta energy: -49.236 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: 329 Temperature: 1.050000 Total energy: -562.522224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.522224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.812980 (E_RNA) where: Base-Base interactions energy: -412.215 where: short stacking energy: -155.821 Base-Backbone interact. energy: -0.028 local terms energy: -150.570511 where: bonds (distance) C4'-P energy: -19.777 bonds (distance) P-C4' energy: -31.424 flat angles C4'-P-C4' energy: -29.917 flat angles P-C4'-P energy: -18.778 tors. eta vs tors. theta energy: -50.675 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: 3 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -571.368321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.368321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.624881 (E_RNA) where: Base-Base interactions energy: -415.164 where: short stacking energy: -160.076 Base-Backbone interact. energy: -0.001 local terms energy: -156.460514 where: bonds (distance) C4'-P energy: -25.031 bonds (distance) P-C4' energy: -28.368 flat angles C4'-P-C4' energy: -34.141 flat angles P-C4'-P energy: -20.928 tors. eta vs tors. theta energy: -47.994 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: 10 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -558.235313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.235313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.647195 (E_RNA) where: Base-Base interactions energy: -405.384 where: short stacking energy: -158.375 Base-Backbone interact. energy: -0.003 local terms energy: -153.260455 where: bonds (distance) C4'-P energy: -29.183 bonds (distance) P-C4' energy: -21.401 flat angles C4'-P-C4' energy: -29.355 flat angles P-C4'-P energy: -24.163 tors. eta vs tors. theta energy: -49.159 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: 7, replica: 8 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -530.173464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.173464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.312600 (E_RNA) where: Base-Base interactions energy: -386.858 where: short stacking energy: -149.693 Base-Backbone interact. energy: -0.001 local terms energy: -143.453708 where: bonds (distance) C4'-P energy: -17.901 bonds (distance) P-C4' energy: -28.171 flat angles C4'-P-C4' energy: -31.867 flat angles P-C4'-P energy: -16.441 tors. eta vs tors. theta energy: -49.074 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: 9 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -543.606975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.606975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.923883 (E_RNA) where: Base-Base interactions energy: -410.814 where: short stacking energy: -158.226 Base-Backbone interact. energy: -0.002 local terms energy: -133.556542 where: bonds (distance) C4'-P energy: -8.863 bonds (distance) P-C4' energy: -24.347 flat angles C4'-P-C4' energy: -29.620 flat angles P-C4'-P energy: -22.966 tors. eta vs tors. theta energy: -47.760 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.448 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -525.265859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.265859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.042334 (E_RNA) where: Base-Base interactions energy: -386.239 where: short stacking energy: -143.969 Base-Backbone interact. energy: -0.292 local terms energy: -139.510956 where: bonds (distance) C4'-P energy: -18.205 bonds (distance) P-C4' energy: -24.252 flat angles C4'-P-C4' energy: -30.781 flat angles P-C4'-P energy: -17.252 tors. eta vs tors. theta energy: -49.021 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: 10, replica: 6 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -519.621778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.621778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.166171 (E_RNA) where: Base-Base interactions energy: -390.998 where: short stacking energy: -151.214 Base-Backbone interact. energy: 1.145 local terms energy: -130.313509 where: bonds (distance) C4'-P energy: -23.974 bonds (distance) P-C4' energy: -29.034 flat angles C4'-P-C4' energy: -23.277 flat angles P-C4'-P energy: -14.861 tors. eta vs tors. theta energy: -39.166 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: 1, replica: 4 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -589.247840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.247840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.675752 (E_RNA) where: Base-Base interactions energy: -423.967 where: short stacking energy: -161.214 Base-Backbone interact. energy: -0.002 local terms energy: -165.707092 where: bonds (distance) C4'-P energy: -29.971 bonds (distance) P-C4' energy: -24.477 flat angles C4'-P-C4' energy: -31.694 flat angles P-C4'-P energy: -28.208 tors. eta vs tors. theta energy: -51.357 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: 5 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -584.468391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.468391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.752606 (E_RNA) where: Base-Base interactions energy: -422.375 where: short stacking energy: -159.966 Base-Backbone interact. energy: -0.003 local terms energy: -162.374523 where: bonds (distance) C4'-P energy: -28.659 bonds (distance) P-C4' energy: -26.316 flat angles C4'-P-C4' energy: -33.159 flat angles P-C4'-P energy: -24.394 tors. eta vs tors. theta energy: -49.846 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: 7 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -578.020219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.020219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.265165 (E_RNA) where: Base-Base interactions energy: -420.553 where: short stacking energy: -161.507 Base-Backbone interact. energy: -0.003 local terms energy: -157.708470 where: bonds (distance) C4'-P energy: -25.602 bonds (distance) P-C4' energy: -27.116 flat angles C4'-P-C4' energy: -31.769 flat angles P-C4'-P energy: -23.943 tors. eta vs tors. theta energy: -49.278 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: 4, replica: 2 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -563.334855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.334855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.705591 (E_RNA) where: Base-Base interactions energy: -415.569 where: short stacking energy: -164.172 Base-Backbone interact. energy: -0.008 local terms energy: -148.129296 where: bonds (distance) C4'-P energy: -24.942 bonds (distance) P-C4' energy: -26.456 flat angles C4'-P-C4' energy: -26.066 flat angles P-C4'-P energy: -21.174 tors. eta vs tors. theta energy: -49.491 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: 10 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -566.092067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.092067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.550202 (E_RNA) where: Base-Base interactions energy: -416.933 where: short stacking energy: -155.372 Base-Backbone interact. energy: -0.006 local terms energy: -149.611045 where: bonds (distance) C4'-P energy: -21.726 bonds (distance) P-C4' energy: -26.447 flat angles C4'-P-C4' energy: -33.736 flat angles P-C4'-P energy: -16.868 tors. eta vs tors. theta energy: -50.834 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: 6, replica: 3 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -563.537906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.537906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.588175 (E_RNA) where: Base-Base interactions energy: -399.300 where: short stacking energy: -144.663 Base-Backbone interact. energy: -0.280 local terms energy: -164.008413 where: bonds (distance) C4'-P energy: -24.222 bonds (distance) P-C4' energy: -31.259 flat angles C4'-P-C4' energy: -32.718 flat angles P-C4'-P energy: -24.073 tors. eta vs tors. theta energy: -51.736 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: 7, replica: 9 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -544.258348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.258348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.995454 (E_RNA) where: Base-Base interactions energy: -399.001 where: short stacking energy: -156.189 Base-Backbone interact. energy: -0.090 local terms energy: -145.904762 where: bonds (distance) C4'-P energy: -20.173 bonds (distance) P-C4' energy: -24.500 flat angles C4'-P-C4' energy: -29.940 flat angles P-C4'-P energy: -20.724 tors. eta vs tors. theta energy: -50.568 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -542.627747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.627747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.019245 (E_RNA) where: Base-Base interactions energy: -410.982 where: short stacking energy: -151.562 Base-Backbone interact. energy: -0.014 local terms energy: -132.023319 where: bonds (distance) C4'-P energy: -21.418 bonds (distance) P-C4' energy: -17.222 flat angles C4'-P-C4' energy: -32.253 flat angles P-C4'-P energy: -11.711 tors. eta vs tors. theta energy: -49.420 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: 330 Temperature: 1.300000 Total energy: -524.178147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.178147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.385020 (E_RNA) where: Base-Base interactions energy: -387.176 where: short stacking energy: -140.127 Base-Backbone interact. energy: -0.013 local terms energy: -137.196415 where: bonds (distance) C4'-P energy: -17.478 bonds (distance) P-C4' energy: -21.791 flat angles C4'-P-C4' energy: -31.100 flat angles P-C4'-P energy: -18.102 tors. eta vs tors. theta energy: -48.726 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: 10, replica: 1 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -539.921065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.921065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.437144 (E_RNA) where: Base-Base interactions energy: -394.472 where: short stacking energy: -151.540 Base-Backbone interact. energy: -0.193 local terms energy: -145.772897 where: bonds (distance) C4'-P energy: -22.785 bonds (distance) P-C4' energy: -26.545 flat angles C4'-P-C4' energy: -28.201 flat angles P-C4'-P energy: -19.678 tors. eta vs tors. theta energy: -48.563 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: 4 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -591.042102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.042102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.383633 (E_RNA) where: Base-Base interactions energy: -429.898 where: short stacking energy: -166.890 Base-Backbone interact. energy: -0.003 local terms energy: -161.483424 where: bonds (distance) C4'-P energy: -28.206 bonds (distance) P-C4' energy: -25.799 flat angles C4'-P-C4' energy: -32.281 flat angles P-C4'-P energy: -23.009 tors. eta vs tors. theta energy: -52.189 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: 2, replica: 7 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -591.630874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.630874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.878430 (E_RNA) where: Base-Base interactions energy: -425.306 where: short stacking energy: -157.815 Base-Backbone interact. energy: -0.239 local terms energy: -166.333902 where: bonds (distance) C4'-P energy: -26.423 bonds (distance) P-C4' energy: -31.922 flat angles C4'-P-C4' energy: -28.840 flat angles P-C4'-P energy: -27.990 tors. eta vs tors. theta energy: -51.159 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: 5 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -578.449635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.449635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.623181 (E_RNA) where: Base-Base interactions energy: -421.884 where: short stacking energy: -159.965 Base-Backbone interact. energy: -0.124 local terms energy: -156.614356 where: bonds (distance) C4'-P energy: -22.466 bonds (distance) P-C4' energy: -28.434 flat angles C4'-P-C4' energy: -33.125 flat angles P-C4'-P energy: -22.831 tors. eta vs tors. theta energy: -49.758 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -569.063403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.063403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.456181 (E_RNA) where: Base-Base interactions energy: -419.770 where: short stacking energy: -160.308 Base-Backbone interact. energy: 1.526 local terms energy: -151.212088 where: bonds (distance) C4'-P energy: -20.691 bonds (distance) P-C4' energy: -26.467 flat angles C4'-P-C4' energy: -31.998 flat angles P-C4'-P energy: -23.997 tors. eta vs tors. theta energy: -48.059 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -560.588463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.588463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.916809 (E_RNA) where: Base-Base interactions energy: -412.771 where: short stacking energy: -154.109 Base-Backbone interact. energy: -0.001 local terms energy: -148.144588 where: bonds (distance) C4'-P energy: -29.141 bonds (distance) P-C4' energy: -23.163 flat angles C4'-P-C4' energy: -31.913 flat angles P-C4'-P energy: -16.349 tors. eta vs tors. theta energy: -47.578 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: 331 Temperature: 1.150000 Total energy: -560.510839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.510839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.952831 (E_RNA) where: Base-Base interactions energy: -407.601 where: short stacking energy: -158.723 Base-Backbone interact. energy: -0.009 local terms energy: -153.343208 where: bonds (distance) C4'-P energy: -29.726 bonds (distance) P-C4' energy: -22.943 flat angles C4'-P-C4' energy: -30.071 flat angles P-C4'-P energy: -22.261 tors. eta vs tors. theta energy: -48.343 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -548.303089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.303089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.685737 (E_RNA) where: Base-Base interactions energy: -401.436 where: short stacking energy: -157.041 Base-Backbone interact. energy: -0.011 local terms energy: -147.238350 where: bonds (distance) C4'-P energy: -24.789 bonds (distance) P-C4' energy: -24.070 flat angles C4'-P-C4' energy: -28.765 flat angles P-C4'-P energy: -22.391 tors. eta vs tors. theta energy: -47.224 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: 6 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -536.841588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.841588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.478188 (E_RNA) where: Base-Base interactions energy: -391.929 where: short stacking energy: -146.866 Base-Backbone interact. energy: -0.032 local terms energy: -145.516520 where: bonds (distance) C4'-P energy: -22.365 bonds (distance) P-C4' energy: -27.468 flat angles C4'-P-C4' energy: -26.307 flat angles P-C4'-P energy: -19.993 tors. eta vs tors. theta energy: -49.383 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: 331 Temperature: 1.300000 Total energy: -530.030880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.030880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.427273 (E_RNA) where: Base-Base interactions energy: -390.052 where: short stacking energy: -147.161 Base-Backbone interact. energy: -0.224 local terms energy: -140.151182 where: bonds (distance) C4'-P energy: -22.907 bonds (distance) P-C4' energy: -18.492 flat angles C4'-P-C4' energy: -29.934 flat angles P-C4'-P energy: -22.263 tors. eta vs tors. theta energy: -46.555 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: 1 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -524.808813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.808813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.001734 (E_RNA) where: Base-Base interactions energy: -392.835 where: short stacking energy: -151.508 Base-Backbone interact. energy: -0.003 local terms energy: -133.163633 where: bonds (distance) C4'-P energy: -16.829 bonds (distance) P-C4' energy: -28.366 flat angles C4'-P-C4' energy: -24.927 flat angles P-C4'-P energy: -16.750 tors. eta vs tors. theta energy: -46.292 Dist. restrs. and SS energy: 1.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -593.687960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.687960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.988442 (E_RNA) where: Base-Base interactions energy: -427.752 where: short stacking energy: -163.278 Base-Backbone interact. energy: -0.002 local terms energy: -166.612332 where: bonds (distance) C4'-P energy: -33.985 bonds (distance) P-C4' energy: -26.034 flat angles C4'-P-C4' energy: -32.251 flat angles P-C4'-P energy: -25.124 tors. eta vs tors. theta energy: -49.218 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.378 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -580.387193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.387193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.940571 (E_RNA) where: Base-Base interactions energy: -421.734 where: short stacking energy: -165.416 Base-Backbone interact. energy: -0.003 local terms energy: -159.203200 where: bonds (distance) C4'-P energy: -25.460 bonds (distance) P-C4' energy: -28.651 flat angles C4'-P-C4' energy: -31.120 flat angles P-C4'-P energy: -26.073 tors. eta vs tors. theta energy: -47.899 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: 5 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -585.333509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.333509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.549945 (E_RNA) where: Base-Base interactions energy: -417.357 where: short stacking energy: -161.241 Base-Backbone interact. energy: -0.000 local terms energy: -168.192989 where: bonds (distance) C4'-P energy: -30.011 bonds (distance) P-C4' energy: -28.389 flat angles C4'-P-C4' energy: -32.158 flat angles P-C4'-P energy: -25.603 tors. eta vs tors. theta energy: -52.033 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: 10 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -567.719298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.719298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.339232 (E_RNA) where: Base-Base interactions energy: -414.063 where: short stacking energy: -159.700 Base-Backbone interact. energy: -0.001 local terms energy: -154.275357 where: bonds (distance) C4'-P energy: -27.973 bonds (distance) P-C4' energy: -21.456 flat angles C4'-P-C4' energy: -30.150 flat angles P-C4'-P energy: -25.013 tors. eta vs tors. theta energy: -49.683 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: 5, replica: 9 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -564.505490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.505490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.767345 (E_RNA) where: Base-Base interactions energy: -413.650 where: short stacking energy: -153.598 Base-Backbone interact. energy: -0.002 local terms energy: -151.115651 where: bonds (distance) C4'-P energy: -16.848 bonds (distance) P-C4' energy: -27.524 flat angles C4'-P-C4' energy: -33.858 flat angles P-C4'-P energy: -22.611 tors. eta vs tors. theta energy: -50.274 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -549.361621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.361621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.683726 (E_RNA) where: Base-Base interactions energy: -395.151 where: short stacking energy: -152.275 Base-Backbone interact. energy: -0.002 local terms energy: -154.530764 where: bonds (distance) C4'-P energy: -26.913 bonds (distance) P-C4' energy: -27.825 flat angles C4'-P-C4' energy: -30.381 flat angles P-C4'-P energy: -19.148 tors. eta vs tors. theta energy: -50.264 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: 6 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -530.184582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.184582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.526325 (E_RNA) where: Base-Base interactions energy: -385.586 where: short stacking energy: -140.983 Base-Backbone interact. energy: -0.725 local terms energy: -144.215480 where: bonds (distance) C4'-P energy: -23.369 bonds (distance) P-C4' energy: -21.292 flat angles C4'-P-C4' energy: -31.959 flat angles P-C4'-P energy: -19.378 tors. eta vs tors. theta energy: -48.218 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: 3 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -550.107175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.107175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.423428 (E_RNA) where: Base-Base interactions energy: -401.938 where: short stacking energy: -153.453 Base-Backbone interact. energy: -0.241 local terms energy: -148.244674 where: bonds (distance) C4'-P energy: -21.993 bonds (distance) P-C4' energy: -28.744 flat angles C4'-P-C4' energy: -26.433 flat angles P-C4'-P energy: -21.172 tors. eta vs tors. theta energy: -49.903 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: 1 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -550.113939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.113939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.761200 (E_RNA) where: Base-Base interactions energy: -395.237 where: short stacking energy: -151.476 Base-Backbone interact. energy: -0.000 local terms energy: -155.523585 where: bonds (distance) C4'-P energy: -29.326 bonds (distance) P-C4' energy: -29.797 flat angles C4'-P-C4' energy: -29.375 flat angles P-C4'-P energy: -20.109 tors. eta vs tors. theta energy: -46.917 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -515.023546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.023546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.404101 (E_RNA) where: Base-Base interactions energy: -383.394 where: short stacking energy: -146.808 Base-Backbone interact. energy: 0.827 local terms energy: -135.087593 where: bonds (distance) C4'-P energy: -23.009 bonds (distance) P-C4' energy: -23.566 flat angles C4'-P-C4' energy: -23.268 flat angles P-C4'-P energy: -19.936 tors. eta vs tors. theta energy: -45.309 Dist. restrs. and SS energy: 2.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -591.508077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.508077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.088000 (E_RNA) where: Base-Base interactions energy: -422.511 where: short stacking energy: -165.924 Base-Backbone interact. energy: -0.008 local terms energy: -170.264821 where: bonds (distance) C4'-P energy: -31.857 bonds (distance) P-C4' energy: -29.580 flat angles C4'-P-C4' energy: -31.128 flat angles P-C4'-P energy: -26.588 tors. eta vs tors. theta energy: -51.113 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.696 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -582.487330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.487330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.185819 (E_RNA) where: Base-Base interactions energy: -424.224 where: short stacking energy: -165.050 Base-Backbone interact. energy: -0.239 local terms energy: -158.722742 where: bonds (distance) C4'-P energy: -29.630 bonds (distance) P-C4' energy: -24.096 flat angles C4'-P-C4' energy: -30.882 flat angles P-C4'-P energy: -24.054 tors. eta vs tors. theta energy: -50.062 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -574.503371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.503371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.569370 (E_RNA) where: Base-Base interactions energy: -408.996 where: short stacking energy: -153.290 Base-Backbone interact. energy: -0.004 local terms energy: -165.570006 where: bonds (distance) C4'-P energy: -31.018 bonds (distance) P-C4' energy: -29.410 flat angles C4'-P-C4' energy: -34.645 flat angles P-C4'-P energy: -21.930 tors. eta vs tors. theta energy: -48.567 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -569.025050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.025050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.321949 (E_RNA) where: Base-Base interactions energy: -409.031 where: short stacking energy: -152.062 Base-Backbone interact. energy: -0.010 local terms energy: -160.280976 where: bonds (distance) C4'-P energy: -29.618 bonds (distance) P-C4' energy: -30.143 flat angles C4'-P-C4' energy: -32.215 flat angles P-C4'-P energy: -21.094 tors. eta vs tors. theta energy: -47.211 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: 10 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -562.752822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.752822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.014300 (E_RNA) where: Base-Base interactions energy: -412.092 where: short stacking energy: -152.701 Base-Backbone interact. energy: -0.159 local terms energy: -150.763267 where: bonds (distance) C4'-P energy: -27.227 bonds (distance) P-C4' energy: -19.747 flat angles C4'-P-C4' energy: -29.876 flat angles P-C4'-P energy: -23.647 tors. eta vs tors. theta energy: -50.266 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: 6, replica: 6 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -551.880849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.880849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.187099 (E_RNA) where: Base-Base interactions energy: -407.046 where: short stacking energy: -156.986 Base-Backbone interact. energy: -0.001 local terms energy: -145.140011 where: bonds (distance) C4'-P energy: -21.520 bonds (distance) P-C4' energy: -22.846 flat angles C4'-P-C4' energy: -31.169 flat angles P-C4'-P energy: -22.306 tors. eta vs tors. theta energy: -47.299 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: 7, replica: 2 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -553.566634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.566634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.921623 (E_RNA) where: Base-Base interactions energy: -395.898 where: short stacking energy: -152.065 Base-Backbone interact. energy: -0.622 local terms energy: -157.401924 where: bonds (distance) C4'-P energy: -24.551 bonds (distance) P-C4' energy: -25.181 flat angles C4'-P-C4' energy: -32.089 flat angles P-C4'-P energy: -27.214 tors. eta vs tors. theta energy: -48.367 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: 3 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -551.210882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.210882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.901387 (E_RNA) where: Base-Base interactions energy: -406.902 where: short stacking energy: -154.875 Base-Backbone interact. energy: -0.004 local terms energy: -144.995372 where: bonds (distance) C4'-P energy: -26.080 bonds (distance) P-C4' energy: -19.073 flat angles C4'-P-C4' energy: -29.410 flat angles P-C4'-P energy: -22.361 tors. eta vs tors. theta energy: -48.072 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -536.033812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.033812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.754186 (E_RNA) where: Base-Base interactions energy: -392.690 where: short stacking energy: -151.320 Base-Backbone interact. energy: -0.144 local terms energy: -143.919723 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -21.587 flat angles C4'-P-C4' energy: -27.160 flat angles P-C4'-P energy: -22.579 tors. eta vs tors. theta energy: -46.848 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: 333 Temperature: 1.350000 Total energy: -530.523215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.523215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.021408 (E_RNA) where: Base-Base interactions energy: -407.199 where: short stacking energy: -154.717 Base-Backbone interact. energy: -0.004 local terms energy: -123.819196 where: bonds (distance) C4'-P energy: -15.490 bonds (distance) P-C4' energy: -16.229 flat angles C4'-P-C4' energy: -29.700 flat angles P-C4'-P energy: -13.724 tors. eta vs tors. theta energy: -48.676 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: 4 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -588.316638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.316638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.739043 (E_RNA) where: Base-Base interactions energy: -434.179 where: short stacking energy: -161.220 Base-Backbone interact. energy: -0.002 local terms energy: -155.294271 where: bonds (distance) C4'-P energy: -25.236 bonds (distance) P-C4' energy: -25.465 flat angles C4'-P-C4' energy: -29.687 flat angles P-C4'-P energy: -23.919 tors. eta vs tors. theta energy: -50.988 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.736 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -584.587579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.587579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.825712 (E_RNA) where: Base-Base interactions energy: -418.166 where: short stacking energy: -158.693 Base-Backbone interact. energy: -0.003 local terms energy: -166.656779 where: bonds (distance) C4'-P energy: -29.331 bonds (distance) P-C4' energy: -27.325 flat angles C4'-P-C4' energy: -33.802 flat angles P-C4'-P energy: -25.555 tors. eta vs tors. theta energy: -50.643 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: 9 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -583.847686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.847686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.973645 (E_RNA) where: Base-Base interactions energy: -423.608 where: short stacking energy: -164.725 Base-Backbone interact. energy: 1.628 local terms energy: -161.993768 where: bonds (distance) C4'-P energy: -30.101 bonds (distance) P-C4' energy: -29.337 flat angles C4'-P-C4' energy: -31.284 flat angles P-C4'-P energy: -21.866 tors. eta vs tors. theta energy: -49.405 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: 7 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -569.616918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.616918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.991806 (E_RNA) where: Base-Base interactions energy: -413.450 where: short stacking energy: -158.043 Base-Backbone interact. energy: 0.023 local terms energy: -156.564986 where: bonds (distance) C4'-P energy: -22.562 bonds (distance) P-C4' energy: -25.271 flat angles C4'-P-C4' energy: -34.714 flat angles P-C4'-P energy: -23.245 tors. eta vs tors. theta energy: -50.773 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: 5, replica: 6 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -565.302355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.302355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.515360 (E_RNA) where: Base-Base interactions energy: -409.709 where: short stacking energy: -153.654 Base-Backbone interact. energy: -0.004 local terms energy: -155.802379 where: bonds (distance) C4'-P energy: -23.546 bonds (distance) P-C4' energy: -24.056 flat angles C4'-P-C4' energy: -32.472 flat angles P-C4'-P energy: -26.572 tors. eta vs tors. theta energy: -49.157 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: 10 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -551.212112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.212112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.423546 (E_RNA) where: Base-Base interactions energy: -402.184 where: short stacking energy: -146.697 Base-Backbone interact. energy: -0.006 local terms energy: -149.233419 where: bonds (distance) C4'-P energy: -19.341 bonds (distance) P-C4' energy: -27.096 flat angles C4'-P-C4' energy: -30.787 flat angles P-C4'-P energy: -24.355 tors. eta vs tors. theta energy: -47.654 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -555.202341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.202341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.657370 (E_RNA) where: Base-Base interactions energy: -404.145 where: short stacking energy: -151.507 Base-Backbone interact. energy: -0.000 local terms energy: -151.511969 where: bonds (distance) C4'-P energy: -24.506 bonds (distance) P-C4' energy: -25.544 flat angles C4'-P-C4' energy: -27.491 flat angles P-C4'-P energy: -24.384 tors. eta vs tors. theta energy: -49.588 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: 8, replica: 2 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -542.242441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.242441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.282207 (E_RNA) where: Base-Base interactions energy: -393.216 where: short stacking energy: -148.179 Base-Backbone interact. energy: -0.097 local terms energy: -149.969748 where: bonds (distance) C4'-P energy: -25.027 bonds (distance) P-C4' energy: -28.223 flat angles C4'-P-C4' energy: -28.298 flat angles P-C4'-P energy: -19.362 tors. eta vs tors. theta energy: -49.060 Dist. restrs. and SS energy: 1.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -534.031907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.031907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.514191 (E_RNA) where: Base-Base interactions energy: -386.141 where: short stacking energy: -149.104 Base-Backbone interact. energy: -0.002 local terms energy: -148.371306 where: bonds (distance) C4'-P energy: -21.710 bonds (distance) P-C4' energy: -31.341 flat angles C4'-P-C4' energy: -30.163 flat angles P-C4'-P energy: -19.212 tors. eta vs tors. theta energy: -45.945 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: 10, replica: 8 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -524.406917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.406917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.633916 (E_RNA) where: Base-Base interactions energy: -391.046 where: short stacking energy: -149.883 Base-Backbone interact. energy: -0.169 local terms energy: -134.264527 where: bonds (distance) C4'-P energy: -18.810 bonds (distance) P-C4' energy: -23.469 flat angles C4'-P-C4' energy: -25.687 flat angles P-C4'-P energy: -16.769 tors. eta vs tors. theta energy: -49.530 Dist. restrs. and SS energy: 0.227 (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: 4 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -593.574647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.574647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.807107 (E_RNA) where: Base-Base interactions energy: -430.408 where: short stacking energy: -165.421 Base-Backbone interact. energy: -0.006 local terms energy: -163.894884 where: bonds (distance) C4'-P energy: -21.411 bonds (distance) P-C4' energy: -33.605 flat angles C4'-P-C4' energy: -31.779 flat angles P-C4'-P energy: -25.911 tors. eta vs tors. theta energy: -51.188 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.502 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -569.806553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.806553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.937285 (E_RNA) where: Base-Base interactions energy: -415.002 where: short stacking energy: -154.785 Base-Backbone interact. energy: -0.004 local terms energy: -154.930632 where: bonds (distance) C4'-P energy: -28.934 bonds (distance) P-C4' energy: -22.102 flat angles C4'-P-C4' energy: -32.867 flat angles P-C4'-P energy: -22.735 tors. eta vs tors. theta energy: -48.293 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: 9 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -569.703959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.703959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.378106 (E_RNA) where: Base-Base interactions energy: -416.172 where: short stacking energy: -160.019 Base-Backbone interact. energy: -0.001 local terms energy: -156.359402 where: bonds (distance) C4'-P energy: -26.119 bonds (distance) P-C4' energy: -22.734 flat angles C4'-P-C4' energy: -31.743 flat angles P-C4'-P energy: -25.113 tors. eta vs tors. theta energy: -50.650 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.154 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -583.302016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.302016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.386339 (E_RNA) where: Base-Base interactions energy: -421.504 where: short stacking energy: -162.430 Base-Backbone interact. energy: -0.001 local terms energy: -162.033433 where: bonds (distance) C4'-P energy: -30.781 bonds (distance) P-C4' energy: -25.325 flat angles C4'-P-C4' energy: -31.537 flat angles P-C4'-P energy: -22.729 tors. eta vs tors. theta energy: -51.661 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -564.929444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.929444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.204131 (E_RNA) where: Base-Base interactions energy: -403.368 where: short stacking energy: -152.586 Base-Backbone interact. energy: -0.001 local terms energy: -161.834976 where: bonds (distance) C4'-P energy: -27.119 bonds (distance) P-C4' energy: -29.327 flat angles C4'-P-C4' energy: -34.446 flat angles P-C4'-P energy: -19.824 tors. eta vs tors. theta energy: -51.119 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -565.351377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.351377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.663212 (E_RNA) where: Base-Base interactions energy: -411.272 where: short stacking energy: -152.229 Base-Backbone interact. energy: -0.001 local terms energy: -154.390135 where: bonds (distance) C4'-P energy: -22.815 bonds (distance) P-C4' energy: -23.321 flat angles C4'-P-C4' energy: -33.324 flat angles P-C4'-P energy: -22.092 tors. eta vs tors. theta energy: -52.838 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: 7, replica: 10 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -544.581949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.581949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.210172 (E_RNA) where: Base-Base interactions energy: -401.720 where: short stacking energy: -157.691 Base-Backbone interact. energy: -0.049 local terms energy: -143.441229 where: bonds (distance) C4'-P energy: -26.326 bonds (distance) P-C4' energy: -20.782 flat angles C4'-P-C4' energy: -31.711 flat angles P-C4'-P energy: -16.631 tors. eta vs tors. theta energy: -47.992 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: 8, replica: 1 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -544.600835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.600835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.427478 (E_RNA) where: Base-Base interactions energy: -392.317 where: short stacking energy: -148.838 Base-Backbone interact. energy: -0.002 local terms energy: -153.108365 where: bonds (distance) C4'-P energy: -26.139 bonds (distance) P-C4' energy: -26.217 flat angles C4'-P-C4' energy: -27.540 flat angles P-C4'-P energy: -23.601 tors. eta vs tors. theta energy: -49.612 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: 335 Temperature: 1.300000 Total energy: -535.848073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.848073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.817527 (E_RNA) where: Base-Base interactions energy: -389.261 where: short stacking energy: -147.668 Base-Backbone interact. energy: -0.577 local terms energy: -146.979762 where: bonds (distance) C4'-P energy: -21.818 bonds (distance) P-C4' energy: -25.045 flat angles C4'-P-C4' energy: -32.277 flat angles P-C4'-P energy: -18.074 tors. eta vs tors. theta energy: -49.766 Dist. restrs. and SS energy: 0.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -531.043302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.043302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.389316 (E_RNA) where: Base-Base interactions energy: -392.302 where: short stacking energy: -148.590 Base-Backbone interact. energy: -0.001 local terms energy: -140.967972 where: bonds (distance) C4'-P energy: -20.095 bonds (distance) P-C4' energy: -27.760 flat angles C4'-P-C4' energy: -27.334 flat angles P-C4'-P energy: -20.466 tors. eta vs tors. theta energy: -45.312 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.882 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -590.461863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.461863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.751241 (E_RNA) where: Base-Base interactions energy: -428.111 where: short stacking energy: -163.858 Base-Backbone interact. energy: -0.002 local terms energy: -162.868358 where: bonds (distance) C4'-P energy: -28.446 bonds (distance) P-C4' energy: -28.022 flat angles C4'-P-C4' energy: -29.240 flat angles P-C4'-P energy: -27.188 tors. eta vs tors. theta energy: -49.972 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.231 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -580.221403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.221403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.609289 (E_RNA) where: Base-Base interactions energy: -425.798 where: short stacking energy: -162.100 Base-Backbone interact. energy: -0.004 local terms energy: -154.807066 where: bonds (distance) C4'-P energy: -26.289 bonds (distance) P-C4' energy: -26.617 flat angles C4'-P-C4' energy: -30.695 flat angles P-C4'-P energy: -22.531 tors. eta vs tors. theta energy: -48.674 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -579.015207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.015207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.253257 (E_RNA) where: Base-Base interactions energy: -417.831 where: short stacking energy: -161.328 Base-Backbone interact. energy: -0.001 local terms energy: -161.420976 where: bonds (distance) C4'-P energy: -27.346 bonds (distance) P-C4' energy: -31.652 flat angles C4'-P-C4' energy: -29.100 flat angles P-C4'-P energy: -24.496 tors. eta vs tors. theta energy: -48.827 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: 9 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -566.569989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.569989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.694314 (E_RNA) where: Base-Base interactions energy: -420.998 where: short stacking energy: -163.026 Base-Backbone interact. energy: -0.010 local terms energy: -145.686205 where: bonds (distance) C4'-P energy: -25.050 bonds (distance) P-C4' energy: -27.290 flat angles C4'-P-C4' energy: -29.453 flat angles P-C4'-P energy: -17.568 tors. eta vs tors. theta energy: -46.324 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -567.931284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.931284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.298173 (E_RNA) where: Base-Base interactions energy: -409.340 where: short stacking energy: -159.781 Base-Backbone interact. energy: -0.001 local terms energy: -158.957817 where: bonds (distance) C4'-P energy: -29.559 bonds (distance) P-C4' energy: -20.829 flat angles C4'-P-C4' energy: -35.881 flat angles P-C4'-P energy: -19.993 tors. eta vs tors. theta energy: -52.696 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: 6, replica: 3 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -578.781825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.781825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.841065 (E_RNA) where: Base-Base interactions energy: -412.417 where: short stacking energy: -155.313 Base-Backbone interact. energy: -0.011 local terms energy: -166.413171 where: bonds (distance) C4'-P energy: -25.959 bonds (distance) P-C4' energy: -31.717 flat angles C4'-P-C4' energy: -33.987 flat angles P-C4'-P energy: -23.288 tors. eta vs tors. theta energy: -51.462 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: 7, replica: 1 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -554.034193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.034193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.230850 (E_RNA) where: Base-Base interactions energy: -420.095 where: short stacking energy: -161.058 Base-Backbone interact. energy: -0.002 local terms energy: -134.133919 where: bonds (distance) C4'-P energy: -14.764 bonds (distance) P-C4' energy: -26.237 flat angles C4'-P-C4' energy: -27.273 flat angles P-C4'-P energy: -19.517 tors. eta vs tors. theta energy: -46.343 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: 8, replica: 10 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -537.852413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.852413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.504680 (E_RNA) where: Base-Base interactions energy: -396.297 where: short stacking energy: -152.133 Base-Backbone interact. energy: -0.003 local terms energy: -142.204177 where: bonds (distance) C4'-P energy: -15.591 bonds (distance) P-C4' energy: -22.641 flat angles C4'-P-C4' energy: -33.070 flat angles P-C4'-P energy: -23.077 tors. eta vs tors. theta energy: -47.826 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: 9, replica: 8 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -531.010979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.010979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.694750 (E_RNA) where: Base-Base interactions energy: -397.455 where: short stacking energy: -154.447 Base-Backbone interact. energy: -0.003 local terms energy: -134.236726 where: bonds (distance) C4'-P energy: -21.376 bonds (distance) P-C4' energy: -22.003 flat angles C4'-P-C4' energy: -29.534 flat angles P-C4'-P energy: -13.739 tors. eta vs tors. theta energy: -47.584 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: 10, replica: 2 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -542.350755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.350755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.740005 (E_RNA) where: Base-Base interactions energy: -396.586 where: short stacking energy: -151.690 Base-Backbone interact. energy: -0.012 local terms energy: -146.142142 where: bonds (distance) C4'-P energy: -23.788 bonds (distance) P-C4' energy: -22.561 flat angles C4'-P-C4' energy: -33.431 flat angles P-C4'-P energy: -20.677 tors. eta vs tors. theta energy: -45.686 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: 4 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -593.945856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.945856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.188203 (E_RNA) where: Base-Base interactions energy: -430.152 where: short stacking energy: -168.177 Base-Backbone interact. energy: -0.042 local terms energy: -163.995009 where: bonds (distance) C4'-P energy: -28.568 bonds (distance) P-C4' energy: -28.617 flat angles C4'-P-C4' energy: -32.083 flat angles P-C4'-P energy: -24.989 tors. eta vs tors. theta energy: -49.738 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -586.176180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.176180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.255589 (E_RNA) where: Base-Base interactions energy: -424.971 where: short stacking energy: -160.450 Base-Backbone interact. energy: -0.014 local terms energy: -161.270913 where: bonds (distance) C4'-P energy: -28.768 bonds (distance) P-C4' energy: -27.346 flat angles C4'-P-C4' energy: -31.744 flat angles P-C4'-P energy: -22.860 tors. eta vs tors. theta energy: -50.553 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: 5 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -575.130164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.130164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.545683 (E_RNA) where: Base-Base interactions energy: -417.538 where: short stacking energy: -157.818 Base-Backbone interact. energy: -0.003 local terms energy: -158.004598 where: bonds (distance) C4'-P energy: -26.873 bonds (distance) P-C4' energy: -25.244 flat angles C4'-P-C4' energy: -28.228 flat angles P-C4'-P energy: -25.783 tors. eta vs tors. theta energy: -51.878 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: 4, replica: 7 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -566.498390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.498390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.893617 (E_RNA) where: Base-Base interactions energy: -405.331 where: short stacking energy: -158.158 Base-Backbone interact. energy: -0.211 local terms energy: -161.351077 where: bonds (distance) C4'-P energy: -28.045 bonds (distance) P-C4' energy: -27.435 flat angles C4'-P-C4' energy: -34.535 flat angles P-C4'-P energy: -22.229 tors. eta vs tors. theta energy: -49.107 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: 5, replica: 9 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -556.245644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.245644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.772824 (E_RNA) where: Base-Base interactions energy: -403.035 where: short stacking energy: -148.028 Base-Backbone interact. energy: -0.576 local terms energy: -153.162295 where: bonds (distance) C4'-P energy: -28.215 bonds (distance) P-C4' energy: -29.378 flat angles C4'-P-C4' energy: -25.398 flat angles P-C4'-P energy: -24.251 tors. eta vs tors. theta energy: -45.921 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -560.193927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.193927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.454124 (E_RNA) where: Base-Base interactions energy: -410.368 where: short stacking energy: -158.247 Base-Backbone interact. energy: -0.001 local terms energy: -150.084644 where: bonds (distance) C4'-P energy: -25.537 bonds (distance) P-C4' energy: -22.294 flat angles C4'-P-C4' energy: -31.006 flat angles P-C4'-P energy: -24.701 tors. eta vs tors. theta energy: -46.546 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: 1 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -538.549717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.549717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.757410 (E_RNA) where: Base-Base interactions energy: -390.223 where: short stacking energy: -137.556 Base-Backbone interact. energy: -0.006 local terms energy: -148.528091 where: bonds (distance) C4'-P energy: -21.362 bonds (distance) P-C4' energy: -29.690 flat angles C4'-P-C4' energy: -30.924 flat angles P-C4'-P energy: -18.274 tors. eta vs tors. theta energy: -48.278 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -542.025109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.025109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.475758 (E_RNA) where: Base-Base interactions energy: -391.846 where: short stacking energy: -144.808 Base-Backbone interact. energy: -0.005 local terms energy: -151.455683 where: bonds (distance) C4'-P energy: -28.712 bonds (distance) P-C4' energy: -23.601 flat angles C4'-P-C4' energy: -26.600 flat angles P-C4'-P energy: -23.170 tors. eta vs tors. theta energy: -49.373 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.831 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -524.234623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.234623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.301404 (E_RNA) where: Base-Base interactions energy: -394.065 where: short stacking energy: -143.853 Base-Backbone interact. energy: -0.030 local terms energy: -130.206991 where: bonds (distance) C4'-P energy: -19.041 bonds (distance) P-C4' energy: -22.376 flat angles C4'-P-C4' energy: -24.568 flat angles P-C4'-P energy: -18.467 tors. eta vs tors. theta energy: -45.754 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: 10, replica: 2 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -520.865629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.865629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.280304 (E_RNA) where: Base-Base interactions energy: -390.363 where: short stacking energy: -143.901 Base-Backbone interact. energy: -0.003 local terms energy: -130.914074 where: bonds (distance) C4'-P energy: -13.968 bonds (distance) P-C4' energy: -22.104 flat angles C4'-P-C4' energy: -27.302 flat angles P-C4'-P energy: -20.511 tors. eta vs tors. theta energy: -47.029 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -585.860317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.860317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.286647 (E_RNA) where: Base-Base interactions energy: -423.819 where: short stacking energy: -166.039 Base-Backbone interact. energy: -0.002 local terms energy: -162.858246 where: bonds (distance) C4'-P energy: -31.859 bonds (distance) P-C4' energy: -27.034 flat angles C4'-P-C4' energy: -29.356 flat angles P-C4'-P energy: -23.532 tors. eta vs tors. theta energy: -51.077 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.393 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -583.797281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.797281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.941584 (E_RNA) where: Base-Base interactions energy: -418.541 where: short stacking energy: -159.383 Base-Backbone interact. energy: -0.015 local terms energy: -165.385293 where: bonds (distance) C4'-P energy: -25.970 bonds (distance) P-C4' energy: -33.726 flat angles C4'-P-C4' energy: -31.811 flat angles P-C4'-P energy: -26.251 tors. eta vs tors. theta energy: -47.628 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: 7 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -575.754646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.754646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.925850 (E_RNA) where: Base-Base interactions energy: -419.776 where: short stacking energy: -156.467 Base-Backbone interact. energy: -0.001 local terms energy: -156.149569 where: bonds (distance) C4'-P energy: -27.190 bonds (distance) P-C4' energy: -24.796 flat angles C4'-P-C4' energy: -29.757 flat angles P-C4'-P energy: -23.987 tors. eta vs tors. theta energy: -50.419 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: 5 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -562.611558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.611558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.724640 (E_RNA) where: Base-Base interactions energy: -417.673 where: short stacking energy: -158.098 Base-Backbone interact. energy: 0.676 local terms energy: -145.727333 where: bonds (distance) C4'-P energy: -24.206 bonds (distance) P-C4' energy: -20.319 flat angles C4'-P-C4' energy: -33.522 flat angles P-C4'-P energy: -18.534 tors. eta vs tors. theta energy: -49.146 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: 9 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -566.240832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.240832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.444039 (E_RNA) where: Base-Base interactions energy: -416.459 where: short stacking energy: -151.495 Base-Backbone interact. energy: -0.003 local terms energy: -149.982250 where: bonds (distance) C4'-P energy: -22.681 bonds (distance) P-C4' energy: -25.289 flat angles C4'-P-C4' energy: -30.913 flat angles P-C4'-P energy: -21.875 tors. eta vs tors. theta energy: -49.225 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: 3 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -564.280742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.280742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.452674 (E_RNA) where: Base-Base interactions energy: -415.026 where: short stacking energy: -166.852 Base-Backbone interact. energy: -0.003 local terms energy: -149.423569 where: bonds (distance) C4'-P energy: -21.664 bonds (distance) P-C4' energy: -30.347 flat angles C4'-P-C4' energy: -27.322 flat angles P-C4'-P energy: -20.564 tors. eta vs tors. theta energy: -49.527 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: 8 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -550.992617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.992617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.421481 (E_RNA) where: Base-Base interactions energy: -409.122 where: short stacking energy: -154.924 Base-Backbone interact. energy: -0.008 local terms energy: -142.291453 where: bonds (distance) C4'-P energy: -24.267 bonds (distance) P-C4' energy: -26.317 flat angles C4'-P-C4' energy: -23.081 flat angles P-C4'-P energy: -18.956 tors. eta vs tors. theta energy: -49.670 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -552.549827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.549827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.629557 (E_RNA) where: Base-Base interactions energy: -408.229 where: short stacking energy: -155.703 Base-Backbone interact. energy: -0.003 local terms energy: -144.398158 where: bonds (distance) C4'-P energy: -22.720 bonds (distance) P-C4' energy: -21.453 flat angles C4'-P-C4' energy: -29.263 flat angles P-C4'-P energy: -20.924 tors. eta vs tors. theta energy: -50.038 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: 9, replica: 2 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -529.064409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.064409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.202591 (E_RNA) where: Base-Base interactions energy: -389.610 where: short stacking energy: -150.729 Base-Backbone interact. energy: -0.026 local terms energy: -140.370973 where: bonds (distance) C4'-P energy: -27.860 bonds (distance) P-C4' energy: -25.560 flat angles C4'-P-C4' energy: -24.972 flat angles P-C4'-P energy: -16.224 tors. eta vs tors. theta energy: -45.755 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.805 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -528.279249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.279249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.849652 (E_RNA) where: Base-Base interactions energy: -399.575 where: short stacking energy: -148.788 Base-Backbone interact. energy: -0.009 local terms energy: -129.265933 where: bonds (distance) C4'-P energy: -23.051 bonds (distance) P-C4' energy: -10.553 flat angles C4'-P-C4' energy: -26.318 flat angles P-C4'-P energy: -24.613 tors. eta vs tors. theta energy: -44.731 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -585.012463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.012463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.170066 (E_RNA) where: Base-Base interactions energy: -424.275 where: short stacking energy: -164.571 Base-Backbone interact. energy: -0.001 local terms energy: -160.894165 where: bonds (distance) C4'-P energy: -27.335 bonds (distance) P-C4' energy: -28.722 flat angles C4'-P-C4' energy: -31.372 flat angles P-C4'-P energy: -21.804 tors. eta vs tors. theta energy: -51.662 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -590.343657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.343657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.500714 (E_RNA) where: Base-Base interactions energy: -417.152 where: short stacking energy: -162.441 Base-Backbone interact. energy: -0.001 local terms energy: -173.347559 where: bonds (distance) C4'-P energy: -29.400 bonds (distance) P-C4' energy: -31.903 flat angles C4'-P-C4' energy: -36.562 flat angles P-C4'-P energy: -25.584 tors. eta vs tors. theta energy: -49.898 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -576.737534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.737534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.983835 (E_RNA) where: Base-Base interactions energy: -414.920 where: short stacking energy: -155.373 Base-Backbone interact. energy: -0.002 local terms energy: -162.061646 where: bonds (distance) C4'-P energy: -23.184 bonds (distance) P-C4' energy: -33.253 flat angles C4'-P-C4' energy: -31.840 flat angles P-C4'-P energy: -23.805 tors. eta vs tors. theta energy: -49.981 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -569.332349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.332349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.370302 (E_RNA) where: Base-Base interactions energy: -420.175 where: short stacking energy: -162.103 Base-Backbone interact. energy: -0.013 local terms energy: -149.181863 where: bonds (distance) C4'-P energy: -26.069 bonds (distance) P-C4' energy: -26.250 flat angles C4'-P-C4' energy: -31.017 flat angles P-C4'-P energy: -17.169 tors. eta vs tors. theta energy: -48.676 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: 5, replica: 5 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -567.871375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.871375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.053095 (E_RNA) where: Base-Base interactions energy: -410.549 where: short stacking energy: -158.059 Base-Backbone interact. energy: -0.001 local terms energy: -159.660940 where: bonds (distance) C4'-P energy: -25.728 bonds (distance) P-C4' energy: -33.776 flat angles C4'-P-C4' energy: -28.800 flat angles P-C4'-P energy: -22.227 tors. eta vs tors. theta energy: -49.129 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.158 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -554.994686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.994686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.378530 (E_RNA) where: Base-Base interactions energy: -402.907 where: short stacking energy: -154.848 Base-Backbone interact. energy: -0.001 local terms energy: -152.470442 where: bonds (distance) C4'-P energy: -30.139 bonds (distance) P-C4' energy: -22.651 flat angles C4'-P-C4' energy: -27.684 flat angles P-C4'-P energy: -25.012 tors. eta vs tors. theta energy: -46.985 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: 8 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -544.523335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.523335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.053075 (E_RNA) where: Base-Base interactions energy: -403.933 where: short stacking energy: -152.413 Base-Backbone interact. energy: -0.002 local terms energy: -141.118031 where: bonds (distance) C4'-P energy: -23.830 bonds (distance) P-C4' energy: -17.963 flat angles C4'-P-C4' energy: -32.123 flat angles P-C4'-P energy: -19.926 tors. eta vs tors. theta energy: -47.275 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: 8, replica: 2 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -539.815607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.815607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.587099 (E_RNA) where: Base-Base interactions energy: -386.633 where: short stacking energy: -146.755 Base-Backbone interact. energy: -0.197 local terms energy: -153.757803 where: bonds (distance) C4'-P energy: -28.924 bonds (distance) P-C4' energy: -27.967 flat angles C4'-P-C4' energy: -27.628 flat angles P-C4'-P energy: -22.550 tors. eta vs tors. theta energy: -46.689 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -527.929212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.929212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.177135 (E_RNA) where: Base-Base interactions energy: -395.204 where: short stacking energy: -150.505 Base-Backbone interact. energy: -0.014 local terms energy: -132.959346 where: bonds (distance) C4'-P energy: -24.516 bonds (distance) P-C4' energy: -20.306 flat angles C4'-P-C4' energy: -20.506 flat angles P-C4'-P energy: -18.555 tors. eta vs tors. theta energy: -49.076 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: 10 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -516.312054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.312054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.718704 (E_RNA) where: Base-Base interactions energy: -384.975 where: short stacking energy: -144.698 Base-Backbone interact. energy: -0.002 local terms energy: -131.741917 where: bonds (distance) C4'-P energy: -21.510 bonds (distance) P-C4' energy: -18.692 flat angles C4'-P-C4' energy: -21.727 flat angles P-C4'-P energy: -20.741 tors. eta vs tors. theta energy: -49.072 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -600.677737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.677737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.762308 (E_RNA) where: Base-Base interactions energy: -432.653 where: short stacking energy: -169.751 Base-Backbone interact. energy: -0.002 local terms energy: -168.107090 where: bonds (distance) C4'-P energy: -30.977 bonds (distance) P-C4' energy: -28.999 flat angles C4'-P-C4' energy: -33.198 flat angles P-C4'-P energy: -23.843 tors. eta vs tors. theta energy: -51.089 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: 4 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -576.988309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.988309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.304694 (E_RNA) where: Base-Base interactions energy: -413.172 where: short stacking energy: -158.718 Base-Backbone interact. energy: -0.005 local terms energy: -164.772926 where: bonds (distance) C4'-P energy: -28.679 bonds (distance) P-C4' energy: -26.710 flat angles C4'-P-C4' energy: -33.831 flat angles P-C4'-P energy: -25.329 tors. eta vs tors. theta energy: -50.224 Dist. restrs. and SS energy: 0.316 (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: 9 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -564.086462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.086462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.131521 (E_RNA) where: Base-Base interactions energy: -421.187 where: short stacking energy: -159.738 Base-Backbone interact. energy: -0.001 local terms energy: -142.942725 where: bonds (distance) C4'-P energy: -22.541 bonds (distance) P-C4' energy: -22.532 flat angles C4'-P-C4' energy: -31.359 flat angles P-C4'-P energy: -18.176 tors. eta vs tors. theta energy: -48.335 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -573.350658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.350658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.837759 (E_RNA) where: Base-Base interactions energy: -422.063 where: short stacking energy: -159.867 Base-Backbone interact. energy: -0.002 local terms energy: -151.772899 where: bonds (distance) C4'-P energy: -24.654 bonds (distance) P-C4' energy: -26.832 flat angles C4'-P-C4' energy: -28.616 flat angles P-C4'-P energy: -20.914 tors. eta vs tors. theta energy: -50.758 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: 5, replica: 3 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -566.317886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.317886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.533597 (E_RNA) where: Base-Base interactions energy: -412.713 where: short stacking energy: -159.925 Base-Backbone interact. energy: -0.001 local terms energy: -153.818836 where: bonds (distance) C4'-P energy: -25.490 bonds (distance) P-C4' energy: -26.881 flat angles C4'-P-C4' energy: -32.652 flat angles P-C4'-P energy: -17.796 tors. eta vs tors. theta energy: -51.000 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: 5 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -557.908059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.908059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.141955 (E_RNA) where: Base-Base interactions energy: -410.099 where: short stacking energy: -155.345 Base-Backbone interact. energy: -0.002 local terms energy: -148.485504 where: bonds (distance) C4'-P energy: -19.969 bonds (distance) P-C4' energy: -31.636 flat angles C4'-P-C4' energy: -29.108 flat angles P-C4'-P energy: -19.162 tors. eta vs tors. theta energy: -48.611 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.445 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -540.953098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.953098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.371158 (E_RNA) where: Base-Base interactions energy: -394.000 where: short stacking energy: -146.133 Base-Backbone interact. energy: -0.007 local terms energy: -147.364007 where: bonds (distance) C4'-P energy: -25.663 bonds (distance) P-C4' energy: -20.337 flat angles C4'-P-C4' energy: -30.973 flat angles P-C4'-P energy: -22.682 tors. eta vs tors. theta energy: -47.708 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: 8 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -548.623572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.623572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.248693 (E_RNA) where: Base-Base interactions energy: -405.953 where: short stacking energy: -157.534 Base-Backbone interact. energy: -0.004 local terms energy: -144.654535 where: bonds (distance) C4'-P energy: -19.424 bonds (distance) P-C4' energy: -27.698 flat angles C4'-P-C4' energy: -31.707 flat angles P-C4'-P energy: -16.392 tors. eta vs tors. theta energy: -49.433 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.363 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -529.433473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.433473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.652987 (E_RNA) where: Base-Base interactions energy: -396.033 where: short stacking energy: -151.635 Base-Backbone interact. energy: -0.042 local terms energy: -134.578158 where: bonds (distance) C4'-P energy: -20.753 bonds (distance) P-C4' energy: -22.128 flat angles C4'-P-C4' energy: -27.805 flat angles P-C4'-P energy: -17.990 tors. eta vs tors. theta energy: -45.902 Dist. restrs. and SS energy: 1.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -530.058802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.058802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.598942 (E_RNA) where: Base-Base interactions energy: -392.389 where: short stacking energy: -151.146 Base-Backbone interact. energy: 0.388 local terms energy: -138.597990 where: bonds (distance) C4'-P energy: -16.494 bonds (distance) P-C4' energy: -21.800 flat angles C4'-P-C4' energy: -33.519 flat angles P-C4'-P energy: -18.276 tors. eta vs tors. theta energy: -48.509 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: 341 Temperature: 0.900000 Total energy: -597.216182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.216182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.353535 (E_RNA) where: Base-Base interactions energy: -435.542 where: short stacking energy: -165.200 Base-Backbone interact. energy: -0.000 local terms energy: -161.810907 where: bonds (distance) C4'-P energy: -24.124 bonds (distance) P-C4' energy: -32.349 flat angles C4'-P-C4' energy: -31.561 flat angles P-C4'-P energy: -25.844 tors. eta vs tors. theta energy: -47.933 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: 4 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -576.108704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.108704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.241518 (E_RNA) where: Base-Base interactions energy: -419.300 where: short stacking energy: -157.864 Base-Backbone interact. energy: -0.003 local terms energy: -157.559876 where: bonds (distance) C4'-P energy: -27.634 bonds (distance) P-C4' energy: -28.134 flat angles C4'-P-C4' energy: -29.308 flat angles P-C4'-P energy: -24.237 tors. eta vs tors. theta energy: -48.246 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.621 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -561.149086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.149086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.612938 (E_RNA) where: Base-Base interactions energy: -410.860 where: short stacking energy: -152.863 Base-Backbone interact. energy: -0.122 local terms energy: -150.630946 where: bonds (distance) C4'-P energy: -23.705 bonds (distance) P-C4' energy: -30.068 flat angles C4'-P-C4' energy: -31.181 flat angles P-C4'-P energy: -21.485 tors. eta vs tors. theta energy: -44.191 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -576.923091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.923091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.090359 (E_RNA) where: Base-Base interactions energy: -426.907 where: short stacking energy: -159.596 Base-Backbone interact. energy: -0.001 local terms energy: -150.182921 where: bonds (distance) C4'-P energy: -31.014 bonds (distance) P-C4' energy: -22.709 flat angles C4'-P-C4' energy: -25.322 flat angles P-C4'-P energy: -21.842 tors. eta vs tors. theta energy: -49.296 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: 5, replica: 7 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -561.661426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.661426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.934409 (E_RNA) where: Base-Base interactions energy: -408.869 where: short stacking energy: -158.086 Base-Backbone interact. energy: -0.643 local terms energy: -152.422386 where: bonds (distance) C4'-P energy: -20.935 bonds (distance) P-C4' energy: -23.446 flat angles C4'-P-C4' energy: -30.827 flat angles P-C4'-P energy: -26.884 tors. eta vs tors. theta energy: -50.330 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: 341 Temperature: 1.150000 Total energy: -568.383928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.383928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.654059 (E_RNA) where: Base-Base interactions energy: -403.924 where: short stacking energy: -152.335 Base-Backbone interact. energy: -0.000 local terms energy: -164.729339 where: bonds (distance) C4'-P energy: -24.573 bonds (distance) P-C4' energy: -33.092 flat angles C4'-P-C4' energy: -33.013 flat angles P-C4'-P energy: -23.497 tors. eta vs tors. theta energy: -50.554 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -543.907991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.907991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.503844 (E_RNA) where: Base-Base interactions energy: -395.104 where: short stacking energy: -149.362 Base-Backbone interact. energy: -0.014 local terms energy: -149.385697 where: bonds (distance) C4'-P energy: -22.458 bonds (distance) P-C4' energy: -26.814 flat angles C4'-P-C4' energy: -28.562 flat angles P-C4'-P energy: -21.637 tors. eta vs tors. theta energy: -49.915 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: 10 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -547.730349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.730349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.205399 (E_RNA) where: Base-Base interactions energy: -395.628 where: short stacking energy: -152.314 Base-Backbone interact. energy: -0.002 local terms energy: -152.574556 where: bonds (distance) C4'-P energy: -27.416 bonds (distance) P-C4' energy: -32.327 flat angles C4'-P-C4' energy: -25.776 flat angles P-C4'-P energy: -19.113 tors. eta vs tors. theta energy: -47.942 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: 9, replica: 8 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -519.237199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.237199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.872348 (E_RNA) where: Base-Base interactions energy: -381.021 where: short stacking energy: -145.277 Base-Backbone interact. energy: -0.011 local terms energy: -138.840880 where: bonds (distance) C4'-P energy: -20.787 bonds (distance) P-C4' energy: -26.159 flat angles C4'-P-C4' energy: -32.008 flat angles P-C4'-P energy: -11.290 tors. eta vs tors. theta energy: -48.597 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: 10, replica: 1 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -528.721180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.721180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.190227 (E_RNA) where: Base-Base interactions energy: -393.295 where: short stacking energy: -148.284 Base-Backbone interact. energy: -0.029 local terms energy: -135.865644 where: bonds (distance) C4'-P energy: -21.780 bonds (distance) P-C4' energy: -20.680 flat angles C4'-P-C4' energy: -26.434 flat angles P-C4'-P energy: -17.931 tors. eta vs tors. theta energy: -49.041 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -588.838061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.838061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.316344 (E_RNA) where: Base-Base interactions energy: -425.015 where: short stacking energy: -162.004 Base-Backbone interact. energy: -0.000 local terms energy: -164.300554 where: bonds (distance) C4'-P energy: -25.794 bonds (distance) P-C4' energy: -34.189 flat angles C4'-P-C4' energy: -31.909 flat angles P-C4'-P energy: -23.042 tors. eta vs tors. theta energy: -49.367 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -580.583362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.583362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.008507 (E_RNA) where: Base-Base interactions energy: -428.648 where: short stacking energy: -167.909 Base-Backbone interact. energy: -0.001 local terms energy: -152.554842 where: bonds (distance) C4'-P energy: -22.220 bonds (distance) P-C4' energy: -27.461 flat angles C4'-P-C4' energy: -28.662 flat angles P-C4'-P energy: -24.910 tors. eta vs tors. theta energy: -49.301 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -580.420825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.420825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.564404 (E_RNA) where: Base-Base interactions energy: -423.792 where: short stacking energy: -161.631 Base-Backbone interact. energy: -0.001 local terms energy: -156.771078 where: bonds (distance) C4'-P energy: -28.385 bonds (distance) P-C4' energy: -24.741 flat angles C4'-P-C4' energy: -28.592 flat angles P-C4'-P energy: -26.073 tors. eta vs tors. theta energy: -48.980 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: 9 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -564.434843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.434843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.542725 (E_RNA) where: Base-Base interactions energy: -411.116 where: short stacking energy: -154.268 Base-Backbone interact. energy: -0.021 local terms energy: -153.405585 where: bonds (distance) C4'-P energy: -23.284 bonds (distance) P-C4' energy: -32.788 flat angles C4'-P-C4' energy: -29.183 flat angles P-C4'-P energy: -20.498 tors. eta vs tors. theta energy: -47.653 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -575.275264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.275264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.495656 (E_RNA) where: Base-Base interactions energy: -416.420 where: short stacking energy: -162.476 Base-Backbone interact. energy: -0.025 local terms energy: -159.049931 where: bonds (distance) C4'-P energy: -19.387 bonds (distance) P-C4' energy: -33.338 flat angles C4'-P-C4' energy: -31.150 flat angles P-C4'-P energy: -23.733 tors. eta vs tors. theta energy: -51.441 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: 6, replica: 5 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -566.826605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.826605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.400527 (E_RNA) where: Base-Base interactions energy: -422.480 where: short stacking energy: -160.470 Base-Backbone interact. energy: -0.001 local terms energy: -145.272472 where: bonds (distance) C4'-P energy: -19.624 bonds (distance) P-C4' energy: -22.982 flat angles C4'-P-C4' energy: -30.841 flat angles P-C4'-P energy: -21.482 tors. eta vs tors. theta energy: -50.344 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.353 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -542.446190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.446190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.424637 (E_RNA) where: Base-Base interactions energy: -398.936 where: short stacking energy: -154.855 Base-Backbone interact. energy: -0.590 local terms energy: -143.898350 where: bonds (distance) C4'-P energy: -26.361 bonds (distance) P-C4' energy: -20.162 flat angles C4'-P-C4' energy: -25.139 flat angles P-C4'-P energy: -23.853 tors. eta vs tors. theta energy: -48.383 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -544.844462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.844462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.520070 (E_RNA) where: Base-Base interactions energy: -396.586 where: short stacking energy: -148.325 Base-Backbone interact. energy: -0.072 local terms energy: -148.862001 where: bonds (distance) C4'-P energy: -22.686 bonds (distance) P-C4' energy: -28.466 flat angles C4'-P-C4' energy: -28.248 flat angles P-C4'-P energy: -20.903 tors. eta vs tors. theta energy: -48.559 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -543.043596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.043596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.379711 (E_RNA) where: Base-Base interactions energy: -400.456 where: short stacking energy: -151.195 Base-Backbone interact. energy: -0.023 local terms energy: -142.900800 where: bonds (distance) C4'-P energy: -22.700 bonds (distance) P-C4' energy: -27.494 flat angles C4'-P-C4' energy: -26.935 flat angles P-C4'-P energy: -17.325 tors. eta vs tors. theta energy: -48.446 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: 10, replica: 8 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -519.980531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.980531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.506484 (E_RNA) where: Base-Base interactions energy: -390.899 where: short stacking energy: -149.145 Base-Backbone interact. energy: -0.594 local terms energy: -129.105585 where: bonds (distance) C4'-P energy: -20.834 bonds (distance) P-C4' energy: -20.053 flat angles C4'-P-C4' energy: -24.722 flat angles P-C4'-P energy: -17.477 tors. eta vs tors. theta energy: -46.019 Dist. restrs. and SS energy: 0.526 (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: 6 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -589.862594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.862594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.128853 (E_RNA) where: Base-Base interactions energy: -428.628 where: short stacking energy: -163.439 Base-Backbone interact. energy: -0.004 local terms energy: -161.496982 where: bonds (distance) C4'-P energy: -34.553 bonds (distance) P-C4' energy: -27.300 flat angles C4'-P-C4' energy: -31.071 flat angles P-C4'-P energy: -20.066 tors. eta vs tors. theta energy: -48.508 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: 3 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -590.592935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.592935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.753212 (E_RNA) where: Base-Base interactions energy: -428.146 where: short stacking energy: -166.324 Base-Backbone interact. energy: -0.136 local terms energy: -162.471322 where: bonds (distance) C4'-P energy: -27.457 bonds (distance) P-C4' energy: -29.887 flat angles C4'-P-C4' energy: -31.329 flat angles P-C4'-P energy: -21.795 tors. eta vs tors. theta energy: -52.003 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: 4 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -578.708816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.708816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.817707 (E_RNA) where: Base-Base interactions energy: -420.782 where: short stacking energy: -155.211 Base-Backbone interact. energy: -0.004 local terms energy: -158.032226 where: bonds (distance) C4'-P energy: -17.951 bonds (distance) P-C4' energy: -34.066 flat angles C4'-P-C4' energy: -33.524 flat angles P-C4'-P energy: -23.451 tors. eta vs tors. theta energy: -49.041 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: 7 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -581.247142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.247142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.323777 (E_RNA) where: Base-Base interactions energy: -422.666 where: short stacking energy: -161.404 Base-Backbone interact. energy: -0.002 local terms energy: -158.681926 where: bonds (distance) C4'-P energy: -31.015 bonds (distance) P-C4' energy: -25.905 flat angles C4'-P-C4' energy: -29.381 flat angles P-C4'-P energy: -21.511 tors. eta vs tors. theta energy: -50.870 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -565.052811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.052811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.647596 (E_RNA) where: Base-Base interactions energy: -414.029 where: short stacking energy: -156.990 Base-Backbone interact. energy: -0.002 local terms energy: -152.597098 where: bonds (distance) C4'-P energy: -21.661 bonds (distance) P-C4' energy: -24.642 flat angles C4'-P-C4' energy: -34.250 flat angles P-C4'-P energy: -23.156 tors. eta vs tors. theta energy: -48.889 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.980 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -554.313934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.313934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.858499 (E_RNA) where: Base-Base interactions energy: -407.512 where: short stacking energy: -155.293 Base-Backbone interact. energy: -0.001 local terms energy: -147.345779 where: bonds (distance) C4'-P energy: -26.502 bonds (distance) P-C4' energy: -18.453 flat angles C4'-P-C4' energy: -29.881 flat angles P-C4'-P energy: -24.687 tors. eta vs tors. theta energy: -47.823 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: 5 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -562.401088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.401088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.765743 (E_RNA) where: Base-Base interactions energy: -404.698 where: short stacking energy: -153.668 Base-Backbone interact. energy: -0.045 local terms energy: -158.023156 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -32.046 flat angles C4'-P-C4' energy: -32.610 flat angles P-C4'-P energy: -20.003 tors. eta vs tors. theta energy: -48.835 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -555.434732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.434732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.783350 (E_RNA) where: Base-Base interactions energy: -407.631 where: short stacking energy: -157.908 Base-Backbone interact. energy: -0.001 local terms energy: -148.151451 where: bonds (distance) C4'-P energy: -26.342 bonds (distance) P-C4' energy: -14.746 flat angles C4'-P-C4' energy: -32.547 flat angles P-C4'-P energy: -22.972 tors. eta vs tors. theta energy: -51.544 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: 9, replica: 2 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -534.723136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.723136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.256898 (E_RNA) where: Base-Base interactions energy: -398.571 where: short stacking energy: -149.777 Base-Backbone interact. energy: -0.012 local terms energy: -136.674391 where: bonds (distance) C4'-P energy: -19.603 bonds (distance) P-C4' energy: -20.622 flat angles C4'-P-C4' energy: -31.350 flat angles P-C4'-P energy: -16.811 tors. eta vs tors. theta energy: -48.288 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: 8 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -530.932020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.932020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.835353 (E_RNA) where: Base-Base interactions energy: -386.882 where: short stacking energy: -150.457 Base-Backbone interact. energy: -0.317 local terms energy: -145.841894 where: bonds (distance) C4'-P energy: -23.570 bonds (distance) P-C4' energy: -24.934 flat angles C4'-P-C4' energy: -32.373 flat angles P-C4'-P energy: -15.030 tors. eta vs tors. theta energy: -49.934 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.205 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -585.844564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.844564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.100890 (E_RNA) where: Base-Base interactions energy: -425.410 where: short stacking energy: -160.683 Base-Backbone interact. energy: -0.008 local terms energy: -160.682833 where: bonds (distance) C4'-P energy: -27.883 bonds (distance) P-C4' energy: -23.100 flat angles C4'-P-C4' energy: -30.491 flat angles P-C4'-P energy: -27.639 tors. eta vs tors. theta energy: -51.569 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -585.223682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.223682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.450435 (E_RNA) where: Base-Base interactions energy: -425.270 where: short stacking energy: -161.396 Base-Backbone interact. energy: -0.002 local terms energy: -160.179087 where: bonds (distance) C4'-P energy: -25.078 bonds (distance) P-C4' energy: -30.756 flat angles C4'-P-C4' energy: -32.107 flat angles P-C4'-P energy: -21.398 tors. eta vs tors. theta energy: -50.840 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: 3, replica: 4 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -585.470724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.470724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.598633 (E_RNA) where: Base-Base interactions energy: -422.752 where: short stacking energy: -163.623 Base-Backbone interact. energy: -0.124 local terms energy: -162.722432 where: bonds (distance) C4'-P energy: -28.102 bonds (distance) P-C4' energy: -26.319 flat angles C4'-P-C4' energy: -31.411 flat angles P-C4'-P energy: -27.256 tors. eta vs tors. theta energy: -49.634 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: 7 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -579.017107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.017107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.157417 (E_RNA) where: Base-Base interactions energy: -420.808 where: short stacking energy: -159.435 Base-Backbone interact. energy: -0.021 local terms energy: -158.328655 where: bonds (distance) C4'-P energy: -30.217 bonds (distance) P-C4' energy: -28.426 flat angles C4'-P-C4' energy: -27.527 flat angles P-C4'-P energy: -24.713 tors. eta vs tors. theta energy: -47.446 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: 10 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -569.101129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.101129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.597932 (E_RNA) where: Base-Base interactions energy: -419.919 where: short stacking energy: -157.667 Base-Backbone interact. energy: -0.003 local terms energy: -149.675216 where: bonds (distance) C4'-P energy: -23.328 bonds (distance) P-C4' energy: -24.104 flat angles C4'-P-C4' energy: -28.886 flat angles P-C4'-P energy: -22.832 tors. eta vs tors. theta energy: -50.525 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -559.228901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.228901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.627704 (E_RNA) where: Base-Base interactions energy: -398.566 where: short stacking energy: -157.109 Base-Backbone interact. energy: -0.000 local terms energy: -161.061726 where: bonds (distance) C4'-P energy: -26.585 bonds (distance) P-C4' energy: -24.009 flat angles C4'-P-C4' energy: -36.321 flat angles P-C4'-P energy: -24.509 tors. eta vs tors. theta energy: -49.637 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: 5 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -550.731063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.731063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.553055 (E_RNA) where: Base-Base interactions energy: -403.511 where: short stacking energy: -156.068 Base-Backbone interact. energy: -0.009 local terms energy: -148.768130 where: bonds (distance) C4'-P energy: -27.179 bonds (distance) P-C4' energy: -20.935 flat angles C4'-P-C4' energy: -28.838 flat angles P-C4'-P energy: -21.411 tors. eta vs tors. theta energy: -50.405 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.735 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -536.521836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.521836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.822331 (E_RNA) where: Base-Base interactions energy: -398.561 where: short stacking energy: -150.386 Base-Backbone interact. energy: -0.002 local terms energy: -138.259299 where: bonds (distance) C4'-P energy: -23.453 bonds (distance) P-C4' energy: -22.691 flat angles C4'-P-C4' energy: -24.600 flat angles P-C4'-P energy: -19.060 tors. eta vs tors. theta energy: -48.456 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -535.573604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.573604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.873210 (E_RNA) where: Base-Base interactions energy: -402.211 where: short stacking energy: -158.444 Base-Backbone interact. energy: -0.002 local terms energy: -133.660376 where: bonds (distance) C4'-P energy: -14.963 bonds (distance) P-C4' energy: -20.604 flat angles C4'-P-C4' energy: -30.933 flat angles P-C4'-P energy: -18.740 tors. eta vs tors. theta energy: -48.421 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -530.664571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.664571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.927094 (E_RNA) where: Base-Base interactions energy: -395.825 where: short stacking energy: -144.711 Base-Backbone interact. energy: -0.146 local terms energy: -135.999788 where: bonds (distance) C4'-P energy: -19.110 bonds (distance) P-C4' energy: -18.227 flat angles C4'-P-C4' energy: -32.626 flat angles P-C4'-P energy: -16.464 tors. eta vs tors. theta energy: -49.572 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.044 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -602.904988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.904988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.159033 (E_RNA) where: Base-Base interactions energy: -440.543 where: short stacking energy: -170.887 Base-Backbone interact. energy: -0.004 local terms energy: -162.612264 where: bonds (distance) C4'-P energy: -30.264 bonds (distance) P-C4' energy: -30.315 flat angles C4'-P-C4' energy: -30.871 flat angles P-C4'-P energy: -20.943 tors. eta vs tors. theta energy: -50.219 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: 4 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -587.619944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.619944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.763096 (E_RNA) where: Base-Base interactions energy: -425.900 where: short stacking energy: -165.604 Base-Backbone interact. energy: -0.000 local terms energy: -161.863042 where: bonds (distance) C4'-P energy: -26.329 bonds (distance) P-C4' energy: -27.233 flat angles C4'-P-C4' energy: -35.163 flat angles P-C4'-P energy: -23.097 tors. eta vs tors. theta energy: -50.041 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: 3 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -580.228102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.228102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.272987 (E_RNA) where: Base-Base interactions energy: -424.998 where: short stacking energy: -161.993 Base-Backbone interact. energy: 0.089 local terms energy: -155.364080 where: bonds (distance) C4'-P energy: -17.432 bonds (distance) P-C4' energy: -27.362 flat angles C4'-P-C4' energy: -32.715 flat angles P-C4'-P energy: -26.973 tors. eta vs tors. theta energy: -50.882 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -573.021674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.021674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.021674 (E_RNA) where: Base-Base interactions energy: -426.332 where: short stacking energy: -163.201 Base-Backbone interact. energy: -0.001 local terms energy: -146.688639 where: bonds (distance) C4'-P energy: -24.595 bonds (distance) P-C4' energy: -30.667 flat angles C4'-P-C4' energy: -24.805 flat angles P-C4'-P energy: -18.852 tors. eta vs tors. theta energy: -47.770 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -564.476763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.476763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.890048 (E_RNA) where: Base-Base interactions energy: -411.022 where: short stacking energy: -157.360 Base-Backbone interact. energy: -0.006 local terms energy: -153.862005 where: bonds (distance) C4'-P energy: -28.972 bonds (distance) P-C4' energy: -25.847 flat angles C4'-P-C4' energy: -30.531 flat angles P-C4'-P energy: -20.065 tors. eta vs tors. theta energy: -48.447 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: 5 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -547.171545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.171545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.427243 (E_RNA) where: Base-Base interactions energy: -404.991 where: short stacking energy: -152.954 Base-Backbone interact. energy: -0.003 local terms energy: -142.812369 where: bonds (distance) C4'-P energy: -13.950 bonds (distance) P-C4' energy: -25.206 flat angles C4'-P-C4' energy: -32.582 flat angles P-C4'-P energy: -21.073 tors. eta vs tors. theta energy: -50.002 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.379 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -546.968071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.968071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.107169 (E_RNA) where: Base-Base interactions energy: -394.913 where: short stacking energy: -147.252 Base-Backbone interact. energy: -0.003 local terms energy: -152.191512 where: bonds (distance) C4'-P energy: -21.351 bonds (distance) P-C4' energy: -32.130 flat angles C4'-P-C4' energy: -32.094 flat angles P-C4'-P energy: -18.512 tors. eta vs tors. theta energy: -48.104 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: 345 Temperature: 1.250000 Total energy: -538.950822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.950822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.350630 (E_RNA) where: Base-Base interactions energy: -397.188 where: short stacking energy: -152.641 Base-Backbone interact. energy: 0.611 local terms energy: -142.773585 where: bonds (distance) C4'-P energy: -19.222 bonds (distance) P-C4' energy: -26.340 flat angles C4'-P-C4' energy: -29.300 flat angles P-C4'-P energy: -18.635 tors. eta vs tors. theta energy: -49.276 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: 1 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -530.524850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.524850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.084432 (E_RNA) where: Base-Base interactions energy: -393.124 where: short stacking energy: -154.182 Base-Backbone interact. energy: -0.001 local terms energy: -137.958998 where: bonds (distance) C4'-P energy: -18.787 bonds (distance) P-C4' energy: -27.579 flat angles C4'-P-C4' energy: -28.839 flat angles P-C4'-P energy: -14.792 tors. eta vs tors. theta energy: -47.962 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -527.114119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.114119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.391518 (E_RNA) where: Base-Base interactions energy: -386.988 where: short stacking energy: -146.514 Base-Backbone interact. energy: -0.004 local terms energy: -142.814752 where: bonds (distance) C4'-P energy: -24.168 bonds (distance) P-C4' energy: -23.083 flat angles C4'-P-C4' energy: -25.609 flat angles P-C4'-P energy: -21.583 tors. eta vs tors. theta energy: -48.371 Dist. restrs. and SS energy: 1.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.415 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -590.961175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.961175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.212191 (E_RNA) where: Base-Base interactions energy: -425.397 where: short stacking energy: -162.601 Base-Backbone interact. energy: -0.041 local terms energy: -166.283786 where: bonds (distance) C4'-P energy: -26.583 bonds (distance) P-C4' energy: -30.716 flat angles C4'-P-C4' energy: -32.418 flat angles P-C4'-P energy: -25.236 tors. eta vs tors. theta energy: -51.331 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.510 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -593.903772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.903772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.143414 (E_RNA) where: Base-Base interactions energy: -427.504 where: short stacking energy: -166.662 Base-Backbone interact. energy: -0.000 local terms energy: -166.669946 where: bonds (distance) C4'-P energy: -32.143 bonds (distance) P-C4' energy: -25.233 flat angles C4'-P-C4' energy: -32.267 flat angles P-C4'-P energy: -26.743 tors. eta vs tors. theta energy: -50.284 Dist. restrs. and SS energy: 0.240 (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: 7 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -568.532298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.532298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.876428 (E_RNA) where: Base-Base interactions energy: -421.483 where: short stacking energy: -160.712 Base-Backbone interact. energy: -0.002 local terms energy: -147.391206 where: bonds (distance) C4'-P energy: -21.449 bonds (distance) P-C4' energy: -25.229 flat angles C4'-P-C4' energy: -30.118 flat angles P-C4'-P energy: -21.599 tors. eta vs tors. theta energy: -48.996 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: 3 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -572.028178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.028178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.093702 (E_RNA) where: Base-Base interactions energy: -420.670 where: short stacking energy: -157.535 Base-Backbone interact. energy: -0.008 local terms energy: -151.415192 where: bonds (distance) C4'-P energy: -16.335 bonds (distance) P-C4' energy: -33.426 flat angles C4'-P-C4' energy: -32.549 flat angles P-C4'-P energy: -19.440 tors. eta vs tors. theta energy: -49.666 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -562.891558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.891558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.299927 (E_RNA) where: Base-Base interactions energy: -418.714 where: short stacking energy: -164.197 Base-Backbone interact. energy: -0.025 local terms energy: -150.179186 where: bonds (distance) C4'-P energy: -27.075 bonds (distance) P-C4' energy: -23.934 flat angles C4'-P-C4' energy: -32.909 flat angles P-C4'-P energy: -19.203 tors. eta vs tors. theta energy: -47.058 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.618 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -560.545045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.545045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.782994 (E_RNA) where: Base-Base interactions energy: -421.187 where: short stacking energy: -164.304 Base-Backbone interact. energy: -0.239 local terms energy: -139.357137 where: bonds (distance) C4'-P energy: -17.894 bonds (distance) P-C4' energy: -21.361 flat angles C4'-P-C4' energy: -29.068 flat angles P-C4'-P energy: -21.984 tors. eta vs tors. theta energy: -49.050 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: 2 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -549.767048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.767048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.086153 (E_RNA) where: Base-Base interactions energy: -408.457 where: short stacking energy: -150.943 Base-Backbone interact. energy: -0.001 local terms energy: -141.627446 where: bonds (distance) C4'-P energy: -25.581 bonds (distance) P-C4' energy: -27.187 flat angles C4'-P-C4' energy: -28.330 flat angles P-C4'-P energy: -15.641 tors. eta vs tors. theta energy: -44.889 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -533.340412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.340412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.569470 (E_RNA) where: Base-Base interactions energy: -391.349 where: short stacking energy: -151.868 Base-Backbone interact. energy: 0.208 local terms energy: -142.428027 where: bonds (distance) C4'-P energy: -22.575 bonds (distance) P-C4' energy: -21.459 flat angles C4'-P-C4' energy: -31.162 flat angles P-C4'-P energy: -21.647 tors. eta vs tors. theta energy: -45.586 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: 8 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -535.552027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.552027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.865874 (E_RNA) where: Base-Base interactions energy: -405.798 where: short stacking energy: -150.985 Base-Backbone interact. energy: -0.047 local terms energy: -130.021624 where: bonds (distance) C4'-P energy: -14.378 bonds (distance) P-C4' energy: -23.819 flat angles C4'-P-C4' energy: -29.535 flat angles P-C4'-P energy: -17.121 tors. eta vs tors. theta energy: -45.169 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: 10, replica: 1 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -526.141178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.141178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.822918 (E_RNA) where: Base-Base interactions energy: -385.356 where: short stacking energy: -154.467 Base-Backbone interact. energy: -0.005 local terms energy: -141.461862 where: bonds (distance) C4'-P energy: -16.306 bonds (distance) P-C4' energy: -22.979 flat angles C4'-P-C4' energy: -31.019 flat angles P-C4'-P energy: -21.342 tors. eta vs tors. theta energy: -49.815 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: 1, replica: 6 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -601.053915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.053915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.310869 (E_RNA) where: Base-Base interactions energy: -428.901 where: short stacking energy: -166.032 Base-Backbone interact. energy: -0.003 local terms energy: -172.406662 where: bonds (distance) C4'-P energy: -28.455 bonds (distance) P-C4' energy: -30.729 flat angles C4'-P-C4' energy: -34.244 flat angles P-C4'-P energy: -26.445 tors. eta vs tors. theta energy: -52.533 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -584.352212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.352212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.763894 (E_RNA) where: Base-Base interactions energy: -429.102 where: short stacking energy: -167.465 Base-Backbone interact. energy: -0.000 local terms energy: -155.661755 where: bonds (distance) C4'-P energy: -24.228 bonds (distance) P-C4' energy: -22.222 flat angles C4'-P-C4' energy: -32.169 flat angles P-C4'-P energy: -25.362 tors. eta vs tors. theta energy: -51.681 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: 7 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -574.901740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.901740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.301191 (E_RNA) where: Base-Base interactions energy: -408.407 where: short stacking energy: -156.174 Base-Backbone interact. energy: -0.123 local terms energy: -166.771547 where: bonds (distance) C4'-P energy: -29.749 bonds (distance) P-C4' energy: -26.364 flat angles C4'-P-C4' energy: -34.761 flat angles P-C4'-P energy: -24.726 tors. eta vs tors. theta energy: -51.172 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: 5 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -576.560220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.560220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.705619 (E_RNA) where: Base-Base interactions energy: -419.359 where: short stacking energy: -162.172 Base-Backbone interact. energy: -0.001 local terms energy: -157.345942 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -27.430 flat angles C4'-P-C4' energy: -34.292 flat angles P-C4'-P energy: -22.710 tors. eta vs tors. theta energy: -49.085 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -575.616768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.616768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.858378 (E_RNA) where: Base-Base interactions energy: -418.655 where: short stacking energy: -157.262 Base-Backbone interact. energy: -0.361 local terms energy: -156.841890 where: bonds (distance) C4'-P energy: -27.296 bonds (distance) P-C4' energy: -25.821 flat angles C4'-P-C4' energy: -34.158 flat angles P-C4'-P energy: -19.387 tors. eta vs tors. theta energy: -50.180 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: 2 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -556.490696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.490696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.041199 (E_RNA) where: Base-Base interactions energy: -402.516 where: short stacking energy: -147.991 Base-Backbone interact. energy: -0.003 local terms energy: -155.244422 where: bonds (distance) C4'-P energy: -27.675 bonds (distance) P-C4' energy: -27.006 flat angles C4'-P-C4' energy: -29.142 flat angles P-C4'-P energy: -24.932 tors. eta vs tors. theta energy: -46.490 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.722 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -553.096420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.096420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.501102 (E_RNA) where: Base-Base interactions energy: -395.249 where: short stacking energy: -149.697 Base-Backbone interact. energy: -0.059 local terms energy: -158.192960 where: bonds (distance) C4'-P energy: -29.244 bonds (distance) P-C4' energy: -28.504 flat angles C4'-P-C4' energy: -28.135 flat angles P-C4'-P energy: -21.295 tors. eta vs tors. theta energy: -51.014 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: 8 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -551.431029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.431029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.867732 (E_RNA) where: Base-Base interactions energy: -392.945 where: short stacking energy: -149.778 Base-Backbone interact. energy: -0.004 local terms energy: -158.918091 where: bonds (distance) C4'-P energy: -22.252 bonds (distance) P-C4' energy: -30.392 flat angles C4'-P-C4' energy: -32.511 flat angles P-C4'-P energy: -25.237 tors. eta vs tors. theta energy: -48.526 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -520.812088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.812088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.809421 (E_RNA) where: Base-Base interactions energy: -386.089 where: short stacking energy: -144.600 Base-Backbone interact. energy: -0.006 local terms energy: -135.714301 where: bonds (distance) C4'-P energy: -15.347 bonds (distance) P-C4' energy: -26.441 flat angles C4'-P-C4' energy: -31.264 flat angles P-C4'-P energy: -17.441 tors. eta vs tors. theta energy: -45.221 Dist. restrs. and SS energy: 0.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -521.208338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.208338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.833298 (E_RNA) where: Base-Base interactions energy: -386.620 where: short stacking energy: -149.347 Base-Backbone interact. energy: -0.002 local terms energy: -135.211179 where: bonds (distance) C4'-P energy: -13.897 bonds (distance) P-C4' energy: -17.525 flat angles C4'-P-C4' energy: -28.877 flat angles P-C4'-P energy: -26.337 tors. eta vs tors. theta energy: -48.575 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: 1, replica: 4 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -596.077795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.077795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.797041 (E_RNA) where: Base-Base interactions energy: -429.389 where: short stacking energy: -170.139 Base-Backbone interact. energy: -0.025 local terms energy: -167.383622 where: bonds (distance) C4'-P energy: -33.985 bonds (distance) P-C4' energy: -29.844 flat angles C4'-P-C4' energy: -33.698 flat angles P-C4'-P energy: -20.199 tors. eta vs tors. theta energy: -49.659 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: 2, replica: 6 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -585.519040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.519040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.867927 (E_RNA) where: Base-Base interactions energy: -430.009 where: short stacking energy: -161.913 Base-Backbone interact. energy: -0.360 local terms energy: -155.499317 where: bonds (distance) C4'-P energy: -27.069 bonds (distance) P-C4' energy: -23.272 flat angles C4'-P-C4' energy: -33.858 flat angles P-C4'-P energy: -21.022 tors. eta vs tors. theta energy: -50.279 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -586.650860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.650860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.791343 (E_RNA) where: Base-Base interactions energy: -422.329 where: short stacking energy: -163.213 Base-Backbone interact. energy: -0.042 local terms energy: -164.421140 where: bonds (distance) C4'-P energy: -27.157 bonds (distance) P-C4' energy: -25.543 flat angles C4'-P-C4' energy: -35.089 flat angles P-C4'-P energy: -26.841 tors. eta vs tors. theta energy: -49.792 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -574.818048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.818048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.020437 (E_RNA) where: Base-Base interactions energy: -413.816 where: short stacking energy: -159.725 Base-Backbone interact. energy: -0.000 local terms energy: -161.204394 where: bonds (distance) C4'-P energy: -28.110 bonds (distance) P-C4' energy: -26.309 flat angles C4'-P-C4' energy: -31.921 flat angles P-C4'-P energy: -22.663 tors. eta vs tors. theta energy: -52.201 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: 2 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -568.382886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.382886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.608620 (E_RNA) where: Base-Base interactions energy: -422.836 where: short stacking energy: -164.925 Base-Backbone interact. energy: -0.042 local terms energy: -145.730445 where: bonds (distance) C4'-P energy: -18.688 bonds (distance) P-C4' energy: -20.723 flat angles C4'-P-C4' energy: -32.054 flat angles P-C4'-P energy: -24.113 tors. eta vs tors. theta energy: -50.153 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: 3 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -553.863928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.863928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.368513 (E_RNA) where: Base-Base interactions energy: -400.180 where: short stacking energy: -152.085 Base-Backbone interact. energy: -0.007 local terms energy: -154.181116 where: bonds (distance) C4'-P energy: -26.856 bonds (distance) P-C4' energy: -26.402 flat angles C4'-P-C4' energy: -33.483 flat angles P-C4'-P energy: -20.316 tors. eta vs tors. theta energy: -47.125 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: 7, replica: 8 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -553.061353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.061353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.206911 (E_RNA) where: Base-Base interactions energy: -405.521 where: short stacking energy: -155.701 Base-Backbone interact. energy: -0.004 local terms energy: -148.466239 where: bonds (distance) C4'-P energy: -24.954 bonds (distance) P-C4' energy: -25.926 flat angles C4'-P-C4' energy: -28.123 flat angles P-C4'-P energy: -20.382 tors. eta vs tors. theta energy: -49.081 Dist. restrs. and SS energy: 0.146 (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: 10 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -542.841562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.841562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.110158 (E_RNA) where: Base-Base interactions energy: -384.531 where: short stacking energy: -144.366 Base-Backbone interact. energy: -0.012 local terms energy: -158.567883 where: bonds (distance) C4'-P energy: -26.082 bonds (distance) P-C4' energy: -28.787 flat angles C4'-P-C4' energy: -32.214 flat angles P-C4'-P energy: -22.257 tors. eta vs tors. theta energy: -49.228 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -516.034829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.034829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.852677 (E_RNA) where: Base-Base interactions energy: -386.070 where: short stacking energy: -147.844 Base-Backbone interact. energy: -0.037 local terms energy: -130.745224 where: bonds (distance) C4'-P energy: -17.281 bonds (distance) P-C4' energy: -21.672 flat angles C4'-P-C4' energy: -27.745 flat angles P-C4'-P energy: -17.842 tors. eta vs tors. theta energy: -46.206 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -526.126291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.126291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.632034 (E_RNA) where: Base-Base interactions energy: -382.554 where: short stacking energy: -149.951 Base-Backbone interact. energy: 0.292 local terms energy: -144.369441 where: bonds (distance) C4'-P energy: -22.404 bonds (distance) P-C4' energy: -26.616 flat angles C4'-P-C4' energy: -25.300 flat angles P-C4'-P energy: -21.578 tors. eta vs tors. theta energy: -48.472 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: 4 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -596.944548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.944548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.081098 (E_RNA) where: Base-Base interactions energy: -426.663 where: short stacking energy: -165.189 Base-Backbone interact. energy: -0.009 local terms energy: -170.408974 where: bonds (distance) C4'-P energy: -29.997 bonds (distance) P-C4' energy: -31.862 flat angles C4'-P-C4' energy: -31.530 flat angles P-C4'-P energy: -26.250 tors. eta vs tors. theta energy: -50.770 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: 5 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -597.537070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.537070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.668759 (E_RNA) where: Base-Base interactions energy: -432.042 where: short stacking energy: -171.240 Base-Backbone interact. energy: -0.004 local terms energy: -165.623123 where: bonds (distance) C4'-P energy: -22.256 bonds (distance) P-C4' energy: -31.156 flat angles C4'-P-C4' energy: -34.505 flat angles P-C4'-P energy: -25.628 tors. eta vs tors. theta energy: -52.079 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: 349 Temperature: 1.000000 Total energy: -573.892424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.892424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.178802 (E_RNA) where: Base-Base interactions energy: -419.211 where: short stacking energy: -163.104 Base-Backbone interact. energy: -0.031 local terms energy: -154.936900 where: bonds (distance) C4'-P energy: -21.961 bonds (distance) P-C4' energy: -28.301 flat angles C4'-P-C4' energy: -30.815 flat angles P-C4'-P energy: -23.832 tors. eta vs tors. theta energy: -50.026 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: 4, replica: 7 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -573.363281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.363281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.574904 (E_RNA) where: Base-Base interactions energy: -417.761 where: short stacking energy: -164.011 Base-Backbone interact. energy: -0.156 local terms energy: -155.657768 where: bonds (distance) C4'-P energy: -24.951 bonds (distance) P-C4' energy: -25.242 flat angles C4'-P-C4' energy: -31.679 flat angles P-C4'-P energy: -22.828 tors. eta vs tors. theta energy: -50.958 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: 2 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -574.534214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.534214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.801634 (E_RNA) where: Base-Base interactions energy: -419.718 where: short stacking energy: -162.681 Base-Backbone interact. energy: -0.044 local terms energy: -155.038863 where: bonds (distance) C4'-P energy: -23.323 bonds (distance) P-C4' energy: -28.687 flat angles C4'-P-C4' energy: -31.589 flat angles P-C4'-P energy: -20.397 tors. eta vs tors. theta energy: -51.043 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: 6, replica: 8 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -552.217266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.217266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.753906 (E_RNA) where: Base-Base interactions energy: -405.895 where: short stacking energy: -152.456 Base-Backbone interact. energy: -0.006 local terms energy: -146.853686 where: bonds (distance) C4'-P energy: -21.330 bonds (distance) P-C4' energy: -30.765 flat angles C4'-P-C4' energy: -30.148 flat angles P-C4'-P energy: -15.955 tors. eta vs tors. theta energy: -48.657 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: 3 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -552.481951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.481951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.765729 (E_RNA) where: Base-Base interactions energy: -403.310 where: short stacking energy: -154.735 Base-Backbone interact. energy: -0.018 local terms energy: -149.437596 where: bonds (distance) C4'-P energy: -28.797 bonds (distance) P-C4' energy: -22.836 flat angles C4'-P-C4' energy: -28.505 flat angles P-C4'-P energy: -20.589 tors. eta vs tors. theta energy: -48.711 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: 349 Temperature: 1.250000 Total energy: -523.550820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.550820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.253879 (E_RNA) where: Base-Base interactions energy: -382.268 where: short stacking energy: -139.877 Base-Backbone interact. energy: -0.001 local terms energy: -141.985379 where: bonds (distance) C4'-P energy: -22.037 bonds (distance) P-C4' energy: -25.803 flat angles C4'-P-C4' energy: -28.085 flat angles P-C4'-P energy: -19.080 tors. eta vs tors. theta energy: -46.980 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: 9, replica: 10 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -529.794582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.794582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.349042 (E_RNA) where: Base-Base interactions energy: -402.446 where: short stacking energy: -153.432 Base-Backbone interact. energy: -0.002 local terms energy: -127.901498 where: bonds (distance) C4'-P energy: -24.333 bonds (distance) P-C4' energy: -15.814 flat angles C4'-P-C4' energy: -27.649 flat angles P-C4'-P energy: -15.033 tors. eta vs tors. theta energy: -45.073 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: 349 Temperature: 1.350000 Total energy: -529.109000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.109000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.447310 (E_RNA) where: Base-Base interactions energy: -397.601 where: short stacking energy: -153.734 Base-Backbone interact. energy: -0.003 local terms energy: -131.843130 where: bonds (distance) C4'-P energy: -19.080 bonds (distance) P-C4' energy: -15.269 flat angles C4'-P-C4' energy: -28.423 flat angles P-C4'-P energy: -19.761 tors. eta vs tors. theta energy: -49.311 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: 1, replica: 5 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -594.529733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.529733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.692916 (E_RNA) where: Base-Base interactions energy: -434.584 where: short stacking energy: -172.903 Base-Backbone interact. energy: -0.005 local terms energy: -160.564813 where: bonds (distance) C4'-P energy: -23.459 bonds (distance) P-C4' energy: -27.254 flat angles C4'-P-C4' energy: -33.300 flat angles P-C4'-P energy: -25.654 tors. eta vs tors. theta energy: -50.898 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.461 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -596.513123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.513123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.597580 (E_RNA) where: Base-Base interactions energy: -427.885 where: short stacking energy: -162.612 Base-Backbone interact. energy: -0.002 local terms energy: -168.710664 where: bonds (distance) C4'-P energy: -28.736 bonds (distance) P-C4' energy: -35.131 flat angles C4'-P-C4' energy: -27.247 flat angles P-C4'-P energy: -26.800 tors. eta vs tors. theta energy: -50.796 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -579.968333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.968333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.189742 (E_RNA) where: Base-Base interactions energy: -415.018 where: short stacking energy: -162.763 Base-Backbone interact. energy: -0.001 local terms energy: -165.170653 where: bonds (distance) C4'-P energy: -26.549 bonds (distance) P-C4' energy: -25.332 flat angles C4'-P-C4' energy: -34.585 flat angles P-C4'-P energy: -26.472 tors. eta vs tors. theta energy: -52.233 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: 4, replica: 6 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -571.213104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.213104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.535759 (E_RNA) where: Base-Base interactions energy: -423.399 where: short stacking energy: -161.530 Base-Backbone interact. energy: -0.008 local terms energy: -148.130251 where: bonds (distance) C4'-P energy: -21.016 bonds (distance) P-C4' energy: -24.300 flat angles C4'-P-C4' energy: -31.467 flat angles P-C4'-P energy: -22.013 tors. eta vs tors. theta energy: -49.335 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -571.158425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.158425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.306335 (E_RNA) where: Base-Base interactions energy: -405.268 where: short stacking energy: -151.808 Base-Backbone interact. energy: -0.002 local terms energy: -166.036394 where: bonds (distance) C4'-P energy: -27.161 bonds (distance) P-C4' energy: -25.607 flat angles C4'-P-C4' energy: -36.099 flat angles P-C4'-P energy: -27.634 tors. eta vs tors. theta energy: -49.535 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -552.852520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.852520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.264289 (E_RNA) where: Base-Base interactions energy: -398.741 where: short stacking energy: -148.248 Base-Backbone interact. energy: -0.004 local terms energy: -154.560432 where: bonds (distance) C4'-P energy: -23.535 bonds (distance) P-C4' energy: -27.825 flat angles C4'-P-C4' energy: -31.363 flat angles P-C4'-P energy: -22.419 tors. eta vs tors. theta energy: -49.418 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -557.182809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.182809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.555200 (E_RNA) where: Base-Base interactions energy: -413.765 where: short stacking energy: -160.158 Base-Backbone interact. energy: 2.701 local terms energy: -146.491028 where: bonds (distance) C4'-P energy: -21.498 bonds (distance) P-C4' energy: -23.064 flat angles C4'-P-C4' energy: -31.365 flat angles P-C4'-P energy: -20.020 tors. eta vs tors. theta energy: -50.544 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: 1 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -535.565113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.565113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.081043 (E_RNA) where: Base-Base interactions energy: -375.818 where: short stacking energy: -150.016 Base-Backbone interact. energy: -0.000 local terms energy: -160.262542 where: bonds (distance) C4'-P energy: -29.432 bonds (distance) P-C4' energy: -28.050 flat angles C4'-P-C4' energy: -31.548 flat angles P-C4'-P energy: -24.008 tors. eta vs tors. theta energy: -47.225 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: 9 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -540.088620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.088620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.369007 (E_RNA) where: Base-Base interactions energy: -389.573 where: short stacking energy: -142.090 Base-Backbone interact. energy: -0.006 local terms energy: -150.789790 where: bonds (distance) C4'-P energy: -30.225 bonds (distance) P-C4' energy: -21.440 flat angles C4'-P-C4' energy: -31.002 flat angles P-C4'-P energy: -18.001 tors. eta vs tors. theta energy: -50.122 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -515.859209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.859209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.540618 (E_RNA) where: Base-Base interactions energy: -383.127 where: short stacking energy: -141.005 Base-Backbone interact. energy: 2.108 local terms energy: -135.521013 where: bonds (distance) C4'-P energy: -26.496 bonds (distance) P-C4' energy: -15.264 flat angles C4'-P-C4' energy: -24.979 flat angles P-C4'-P energy: -20.098 tors. eta vs tors. theta energy: -48.684 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: 1, replica: 5 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -595.377397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.377397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.724950 (E_RNA) where: Base-Base interactions energy: -429.471 where: short stacking energy: -165.277 Base-Backbone interact. energy: -0.001 local terms energy: -166.252580 where: bonds (distance) C4'-P energy: -25.649 bonds (distance) P-C4' energy: -28.943 flat angles C4'-P-C4' energy: -35.137 flat angles P-C4'-P energy: -26.609 tors. eta vs tors. theta energy: -49.915 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -585.357054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.357054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.488757 (E_RNA) where: Base-Base interactions energy: -421.199 where: short stacking energy: -165.879 Base-Backbone interact. energy: -0.001 local terms energy: -164.289261 where: bonds (distance) C4'-P energy: -31.339 bonds (distance) P-C4' energy: -34.121 flat angles C4'-P-C4' energy: -27.901 flat angles P-C4'-P energy: -22.914 tors. eta vs tors. theta energy: -48.013 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: 4 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -580.053887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.053887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.185755 (E_RNA) where: Base-Base interactions energy: -425.029 where: short stacking energy: -162.264 Base-Backbone interact. energy: -0.000 local terms energy: -155.156337 where: bonds (distance) C4'-P energy: -25.821 bonds (distance) P-C4' energy: -21.215 flat angles C4'-P-C4' energy: -34.249 flat angles P-C4'-P energy: -25.008 tors. eta vs tors. theta energy: -48.864 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: 4, replica: 2 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -580.552071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.552071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.914372 (E_RNA) where: Base-Base interactions energy: -421.063 where: short stacking energy: -161.343 Base-Backbone interact. energy: -0.007 local terms energy: -159.843774 where: bonds (distance) C4'-P energy: -26.408 bonds (distance) P-C4' energy: -26.745 flat angles C4'-P-C4' energy: -32.765 flat angles P-C4'-P energy: -23.713 tors. eta vs tors. theta energy: -50.213 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: 6 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -564.335787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.335787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.900700 (E_RNA) where: Base-Base interactions energy: -406.212 where: short stacking energy: -159.888 Base-Backbone interact. energy: -0.021 local terms energy: -158.667122 where: bonds (distance) C4'-P energy: -31.296 bonds (distance) P-C4' energy: -22.068 flat angles C4'-P-C4' energy: -33.043 flat angles P-C4'-P energy: -21.834 tors. eta vs tors. theta energy: -50.425 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: 6, replica: 3 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -567.035941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.035941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.472819 (E_RNA) where: Base-Base interactions energy: -406.521 where: short stacking energy: -158.550 Base-Backbone interact. energy: -0.001 local terms energy: -160.950733 where: bonds (distance) C4'-P energy: -25.405 bonds (distance) P-C4' energy: -28.010 flat angles C4'-P-C4' energy: -34.120 flat angles P-C4'-P energy: -22.991 tors. eta vs tors. theta energy: -50.425 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: 8 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -546.687685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.687685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.365286 (E_RNA) where: Base-Base interactions energy: -395.669 where: short stacking energy: -152.812 Base-Backbone interact. energy: -0.280 local terms energy: -151.416617 where: bonds (distance) C4'-P energy: -23.038 bonds (distance) P-C4' energy: -28.815 flat angles C4'-P-C4' energy: -30.166 flat angles P-C4'-P energy: -18.283 tors. eta vs tors. theta energy: -51.115 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: 8, replica: 9 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -531.374737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.374737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.814427 (E_RNA) where: Base-Base interactions energy: -389.034 where: short stacking energy: -144.871 Base-Backbone interact. energy: -0.135 local terms energy: -142.645366 where: bonds (distance) C4'-P energy: -27.526 bonds (distance) P-C4' energy: -25.613 flat angles C4'-P-C4' energy: -25.222 flat angles P-C4'-P energy: -16.057 tors. eta vs tors. theta energy: -48.227 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -524.342909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.342909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.216679 (E_RNA) where: Base-Base interactions energy: -376.405 where: short stacking energy: -140.429 Base-Backbone interact. energy: -0.123 local terms energy: -148.688224 where: bonds (distance) C4'-P energy: -29.944 bonds (distance) P-C4' energy: -26.279 flat angles C4'-P-C4' energy: -27.817 flat angles P-C4'-P energy: -19.459 tors. eta vs tors. theta energy: -45.188 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: 10 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -521.960864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.960864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.917844 (E_RNA) where: Base-Base interactions energy: -393.525 where: short stacking energy: -147.732 Base-Backbone interact. energy: -0.141 local terms energy: -129.251805 where: bonds (distance) C4'-P energy: -21.063 bonds (distance) P-C4' energy: -20.640 flat angles C4'-P-C4' energy: -27.891 flat angles P-C4'-P energy: -12.971 tors. eta vs tors. theta energy: -46.688 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: 5 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -593.131834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.131834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.610782 (E_RNA) where: Base-Base interactions energy: -429.368 where: short stacking energy: -167.028 Base-Backbone interact. energy: -0.000 local terms energy: -164.242706 where: bonds (distance) C4'-P energy: -29.340 bonds (distance) P-C4' energy: -24.165 flat angles C4'-P-C4' energy: -33.739 flat angles P-C4'-P energy: -26.795 tors. eta vs tors. theta energy: -50.203 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -579.440118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.440118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.617610 (E_RNA) where: Base-Base interactions energy: -411.816 where: short stacking energy: -159.227 Base-Backbone interact. energy: -0.000 local terms energy: -167.800813 where: bonds (distance) C4'-P energy: -30.325 bonds (distance) P-C4' energy: -31.432 flat angles C4'-P-C4' energy: -32.282 flat angles P-C4'-P energy: -24.804 tors. eta vs tors. theta energy: -48.958 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: 3, replica: 4 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -577.215541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.215541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.415875 (E_RNA) where: Base-Base interactions energy: -426.003 where: short stacking energy: -163.261 Base-Backbone interact. energy: -0.005 local terms energy: -151.408040 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -28.536 flat angles C4'-P-C4' energy: -28.796 flat angles P-C4'-P energy: -21.050 tors. eta vs tors. theta energy: -48.497 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: 2 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -580.116906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.116906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.303564 (E_RNA) where: Base-Base interactions energy: -418.872 where: short stacking energy: -164.866 Base-Backbone interact. energy: 1.703 local terms energy: -163.601768 where: bonds (distance) C4'-P energy: -26.863 bonds (distance) P-C4' energy: -28.337 flat angles C4'-P-C4' energy: -32.656 flat angles P-C4'-P energy: -25.755 tors. eta vs tors. theta energy: -49.990 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.467 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -573.761210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.761210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.246313 (E_RNA) where: Base-Base interactions energy: -416.185 where: short stacking energy: -157.799 Base-Backbone interact. energy: -0.010 local terms energy: -158.051370 where: bonds (distance) C4'-P energy: -19.907 bonds (distance) P-C4' energy: -29.473 flat angles C4'-P-C4' energy: -35.258 flat angles P-C4'-P energy: -23.156 tors. eta vs tors. theta energy: -50.257 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: 6 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -558.454295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.454295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.610089 (E_RNA) where: Base-Base interactions energy: -409.096 where: short stacking energy: -154.427 Base-Backbone interact. energy: -0.004 local terms energy: -149.999984 where: bonds (distance) C4'-P energy: -24.426 bonds (distance) P-C4' energy: -28.259 flat angles C4'-P-C4' energy: -25.375 flat angles P-C4'-P energy: -23.107 tors. eta vs tors. theta energy: -48.834 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.490 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -545.499022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.499022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.951017 (E_RNA) where: Base-Base interactions energy: -398.532 where: short stacking energy: -149.999 Base-Backbone interact. energy: -0.003 local terms energy: -147.415866 where: bonds (distance) C4'-P energy: -22.648 bonds (distance) P-C4' energy: -29.270 flat angles C4'-P-C4' energy: -29.841 flat angles P-C4'-P energy: -18.359 tors. eta vs tors. theta energy: -47.298 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: 8, replica: 8 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -543.924605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.924605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.505696 (E_RNA) where: Base-Base interactions energy: -395.856 where: short stacking energy: -153.807 Base-Backbone interact. energy: -0.050 local terms energy: -148.600365 where: bonds (distance) C4'-P energy: -18.459 bonds (distance) P-C4' energy: -26.737 flat angles C4'-P-C4' energy: -33.077 flat angles P-C4'-P energy: -20.949 tors. eta vs tors. theta energy: -49.378 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -533.374372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.374372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.852288 (E_RNA) where: Base-Base interactions energy: -401.172 where: short stacking energy: -154.940 Base-Backbone interact. energy: -0.007 local terms energy: -132.672828 where: bonds (distance) C4'-P energy: -17.337 bonds (distance) P-C4' energy: -23.466 flat angles C4'-P-C4' energy: -28.101 flat angles P-C4'-P energy: -17.914 tors. eta vs tors. theta energy: -45.855 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: 10, replica: 1 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -545.932573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.932573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.376025 (E_RNA) where: Base-Base interactions energy: -403.306 where: short stacking energy: -150.793 Base-Backbone interact. energy: -0.297 local terms energy: -142.773663 where: bonds (distance) C4'-P energy: -21.350 bonds (distance) P-C4' energy: -21.322 flat angles C4'-P-C4' energy: -30.036 flat angles P-C4'-P energy: -19.472 tors. eta vs tors. theta energy: -50.595 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: 5 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -584.339314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.339314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.438720 (E_RNA) where: Base-Base interactions energy: -421.762 where: short stacking energy: -160.730 Base-Backbone interact. energy: -0.041 local terms energy: -162.635938 where: bonds (distance) C4'-P energy: -28.178 bonds (distance) P-C4' energy: -28.150 flat angles C4'-P-C4' energy: -31.503 flat angles P-C4'-P energy: -25.769 tors. eta vs tors. theta energy: -49.036 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: 4 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -586.329461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.329461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.537338 (E_RNA) where: Base-Base interactions energy: -418.389 where: short stacking energy: -162.296 Base-Backbone interact. energy: -0.001 local terms energy: -168.147121 where: bonds (distance) C4'-P energy: -30.354 bonds (distance) P-C4' energy: -31.550 flat angles C4'-P-C4' energy: -32.001 flat angles P-C4'-P energy: -24.879 tors. eta vs tors. theta energy: -49.364 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: 7 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -579.765151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.765151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.072230 (E_RNA) where: Base-Base interactions energy: -417.064 where: short stacking energy: -162.073 Base-Backbone interact. energy: -0.001 local terms energy: -163.007455 where: bonds (distance) C4'-P energy: -29.842 bonds (distance) P-C4' energy: -28.394 flat angles C4'-P-C4' energy: -30.486 flat angles P-C4'-P energy: -23.839 tors. eta vs tors. theta energy: -50.446 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -571.277813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.277813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.495794 (E_RNA) where: Base-Base interactions energy: -413.719 where: short stacking energy: -158.870 Base-Backbone interact. energy: -0.001 local terms energy: -157.776031 where: bonds (distance) C4'-P energy: -20.676 bonds (distance) P-C4' energy: -25.785 flat angles C4'-P-C4' energy: -34.020 flat angles P-C4'-P energy: -27.409 tors. eta vs tors. theta energy: -49.886 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: 5, replica: 2 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -574.962474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.962474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.065284 (E_RNA) where: Base-Base interactions energy: -415.856 where: short stacking energy: -158.719 Base-Backbone interact. energy: -0.000 local terms energy: -159.600788 where: bonds (distance) C4'-P energy: -23.706 bonds (distance) P-C4' energy: -29.140 flat angles C4'-P-C4' energy: -32.750 flat angles P-C4'-P energy: -23.435 tors. eta vs tors. theta energy: -50.570 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.392 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -541.854058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.854058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.523666 (E_RNA) where: Base-Base interactions energy: -396.432 where: short stacking energy: -147.685 Base-Backbone interact. energy: -0.005 local terms energy: -146.086116 where: bonds (distance) C4'-P energy: -22.234 bonds (distance) P-C4' energy: -25.253 flat angles C4'-P-C4' energy: -28.076 flat angles P-C4'-P energy: -21.672 tors. eta vs tors. theta energy: -48.851 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -537.980869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.980869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.318076 (E_RNA) where: Base-Base interactions energy: -405.610 where: short stacking energy: -158.024 Base-Backbone interact. energy: -0.090 local terms energy: -132.617758 where: bonds (distance) C4'-P energy: -16.442 bonds (distance) P-C4' energy: -18.587 flat angles C4'-P-C4' energy: -28.869 flat angles P-C4'-P energy: -19.902 tors. eta vs tors. theta energy: -48.817 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: 10 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -528.866045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.866045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.416197 (E_RNA) where: Base-Base interactions energy: -384.827 where: short stacking energy: -140.707 Base-Backbone interact. energy: -0.009 local terms energy: -144.579915 where: bonds (distance) C4'-P energy: -24.279 bonds (distance) P-C4' energy: -32.232 flat angles C4'-P-C4' energy: -27.401 flat angles P-C4'-P energy: -14.120 tors. eta vs tors. theta energy: -46.547 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: 8 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -537.826512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.826512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.204582 (E_RNA) where: Base-Base interactions energy: -384.754 where: short stacking energy: -145.186 Base-Backbone interact. energy: -0.020 local terms energy: -154.429918 where: bonds (distance) C4'-P energy: -29.323 bonds (distance) P-C4' energy: -28.888 flat angles C4'-P-C4' energy: -28.576 flat angles P-C4'-P energy: -19.516 tors. eta vs tors. theta energy: -48.127 Dist. restrs. and SS energy: 1.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -535.768219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.768219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.236064 (E_RNA) where: Base-Base interactions energy: -403.443 where: short stacking energy: -151.142 Base-Backbone interact. energy: 2.644 local terms energy: -135.437365 where: bonds (distance) C4'-P energy: -18.993 bonds (distance) P-C4' energy: -20.958 flat angles C4'-P-C4' energy: -28.236 flat angles P-C4'-P energy: -20.442 tors. eta vs tors. theta energy: -46.809 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: 1, replica: 4 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -594.082533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.082533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.301934 (E_RNA) where: Base-Base interactions energy: -431.708 where: short stacking energy: -163.088 Base-Backbone interact. energy: -0.002 local terms energy: -162.592646 where: bonds (distance) C4'-P energy: -25.443 bonds (distance) P-C4' energy: -30.962 flat angles C4'-P-C4' energy: -31.222 flat angles P-C4'-P energy: -24.423 tors. eta vs tors. theta energy: -50.542 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: 354 Temperature: 0.950000 Total energy: -581.921611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.921611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.324682 (E_RNA) where: Base-Base interactions energy: -422.191 where: short stacking energy: -164.696 Base-Backbone interact. energy: -0.012 local terms energy: -160.122012 where: bonds (distance) C4'-P energy: -29.596 bonds (distance) P-C4' energy: -23.918 flat angles C4'-P-C4' energy: -34.944 flat angles P-C4'-P energy: -19.814 tors. eta vs tors. theta energy: -51.851 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: 3 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -573.397102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.397102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.754471 (E_RNA) where: Base-Base interactions energy: -412.000 where: short stacking energy: -153.558 Base-Backbone interact. energy: -0.001 local terms energy: -161.753260 where: bonds (distance) C4'-P energy: -31.057 bonds (distance) P-C4' energy: -26.497 flat angles C4'-P-C4' energy: -31.558 flat angles P-C4'-P energy: -22.828 tors. eta vs tors. theta energy: -49.812 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: 4, replica: 7 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -572.410079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.410079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.769797 (E_RNA) where: Base-Base interactions energy: -415.720 where: short stacking energy: -163.926 Base-Backbone interact. energy: -0.001 local terms energy: -157.049053 where: bonds (distance) C4'-P energy: -23.282 bonds (distance) P-C4' energy: -29.390 flat angles C4'-P-C4' energy: -33.503 flat angles P-C4'-P energy: -21.724 tors. eta vs tors. theta energy: -49.151 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: 9 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -545.399490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.399490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.800129 (E_RNA) where: Base-Base interactions energy: -406.564 where: short stacking energy: -150.900 Base-Backbone interact. energy: -0.003 local terms energy: -139.445968 where: bonds (distance) C4'-P energy: -26.757 bonds (distance) P-C4' energy: -18.466 flat angles C4'-P-C4' energy: -29.133 flat angles P-C4'-P energy: -20.245 tors. eta vs tors. theta energy: -44.845 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -550.264903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.264903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.504575 (E_RNA) where: Base-Base interactions energy: -396.276 where: short stacking energy: -147.685 Base-Backbone interact. energy: -0.041 local terms energy: -154.187033 where: bonds (distance) C4'-P energy: -22.992 bonds (distance) P-C4' energy: -30.816 flat angles C4'-P-C4' energy: -30.176 flat angles P-C4'-P energy: -21.808 tors. eta vs tors. theta energy: -48.395 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: 6 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -546.005407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.005407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.625811 (E_RNA) where: Base-Base interactions energy: -395.812 where: short stacking energy: -149.354 Base-Backbone interact. energy: 0.068 local terms energy: -150.881603 where: bonds (distance) C4'-P energy: -21.918 bonds (distance) P-C4' energy: -28.708 flat angles C4'-P-C4' energy: -32.018 flat angles P-C4'-P energy: -18.953 tors. eta vs tors. theta energy: -49.285 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -540.738116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.738116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.455379 (E_RNA) where: Base-Base interactions energy: -397.388 where: short stacking energy: -154.179 Base-Backbone interact. energy: 0.168 local terms energy: -144.235660 where: bonds (distance) C4'-P energy: -21.616 bonds (distance) P-C4' energy: -25.723 flat angles C4'-P-C4' energy: -25.267 flat angles P-C4'-P energy: -21.368 tors. eta vs tors. theta energy: -50.262 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: 9, replica: 1 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -517.214263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.214263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.896396 (E_RNA) where: Base-Base interactions energy: -396.326 where: short stacking energy: -149.693 Base-Backbone interact. energy: 1.116 local terms energy: -127.686458 where: bonds (distance) C4'-P energy: -25.413 bonds (distance) P-C4' energy: -14.146 flat angles C4'-P-C4' energy: -26.369 flat angles P-C4'-P energy: -17.841 tors. eta vs tors. theta energy: -43.918 Dist. restrs. and SS energy: 5.682 (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: 8 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -520.892185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.892185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.313291 (E_RNA) where: Base-Base interactions energy: -399.565 where: short stacking energy: -150.548 Base-Backbone interact. energy: -0.004 local terms energy: -122.721321 where: bonds (distance) C4'-P energy: -14.837 bonds (distance) P-C4' energy: -16.874 flat angles C4'-P-C4' energy: -26.937 flat angles P-C4'-P energy: -18.456 tors. eta vs tors. theta energy: -45.617 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.977 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -595.081010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.081010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.183831 (E_RNA) where: Base-Base interactions energy: -425.225 where: short stacking energy: -161.783 Base-Backbone interact. energy: -0.015 local terms energy: -169.943941 where: bonds (distance) C4'-P energy: -27.887 bonds (distance) P-C4' energy: -30.201 flat angles C4'-P-C4' energy: -35.126 flat angles P-C4'-P energy: -24.904 tors. eta vs tors. theta energy: -51.826 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: 3 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -594.136430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.136430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.431661 (E_RNA) where: Base-Base interactions energy: -427.748 where: short stacking energy: -161.634 Base-Backbone interact. energy: -0.001 local terms energy: -166.682277 where: bonds (distance) C4'-P energy: -22.948 bonds (distance) P-C4' energy: -28.942 flat angles C4'-P-C4' energy: -34.981 flat angles P-C4'-P energy: -28.621 tors. eta vs tors. theta energy: -51.191 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: 5 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -584.767279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.767279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.844540 (E_RNA) where: Base-Base interactions energy: -429.288 where: short stacking energy: -160.953 Base-Backbone interact. energy: -0.003 local terms energy: -157.034345 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -28.305 flat angles C4'-P-C4' energy: -34.797 flat angles P-C4'-P energy: -17.790 tors. eta vs tors. theta energy: -50.885 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.482 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -559.866672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.866672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.408262 (E_RNA) where: Base-Base interactions energy: -413.757 where: short stacking energy: -159.550 Base-Backbone interact. energy: -0.198 local terms energy: -146.558117 where: bonds (distance) C4'-P energy: -27.415 bonds (distance) P-C4' energy: -20.929 flat angles C4'-P-C4' energy: -29.596 flat angles P-C4'-P energy: -24.503 tors. eta vs tors. theta energy: -44.115 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -552.946346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.946346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.289577 (E_RNA) where: Base-Base interactions energy: -401.956 where: short stacking energy: -154.093 Base-Backbone interact. energy: -0.002 local terms energy: -151.332005 where: bonds (distance) C4'-P energy: -23.055 bonds (distance) P-C4' energy: -24.210 flat angles C4'-P-C4' energy: -29.014 flat angles P-C4'-P energy: -25.011 tors. eta vs tors. theta energy: -50.043 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: 6 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -553.840898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.840898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.149888 (E_RNA) where: Base-Base interactions energy: -404.613 where: short stacking energy: -155.928 Base-Backbone interact. energy: 0.722 local terms energy: -150.258579 where: bonds (distance) C4'-P energy: -22.132 bonds (distance) P-C4' energy: -27.707 flat angles C4'-P-C4' energy: -30.728 flat angles P-C4'-P energy: -21.844 tors. eta vs tors. theta energy: -47.847 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: 2 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -557.606283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.606283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.025143 (E_RNA) where: Base-Base interactions energy: -413.946 where: short stacking energy: -157.533 Base-Backbone interact. energy: -0.004 local terms energy: -144.074988 where: bonds (distance) C4'-P energy: -23.664 bonds (distance) P-C4' energy: -27.614 flat angles C4'-P-C4' energy: -27.827 flat angles P-C4'-P energy: -17.762 tors. eta vs tors. theta energy: -47.207 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: 8, replica: 1 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -532.433907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.433907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.704963 (E_RNA) where: Base-Base interactions energy: -390.433 where: short stacking energy: -147.305 Base-Backbone interact. energy: -0.001 local terms energy: -142.270714 where: bonds (distance) C4'-P energy: -22.463 bonds (distance) P-C4' energy: -21.651 flat angles C4'-P-C4' energy: -28.536 flat angles P-C4'-P energy: -21.122 tors. eta vs tors. theta energy: -48.499 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -530.164961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.164961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.910439 (E_RNA) where: Base-Base interactions energy: -384.003 where: short stacking energy: -148.084 Base-Backbone interact. energy: -0.004 local terms energy: -146.903250 where: bonds (distance) C4'-P energy: -26.062 bonds (distance) P-C4' energy: -15.798 flat angles C4'-P-C4' energy: -32.906 flat angles P-C4'-P energy: -21.866 tors. eta vs tors. theta energy: -50.270 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -512.635064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.635064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.207654 (E_RNA) where: Base-Base interactions energy: -384.758 where: short stacking energy: -148.651 Base-Backbone interact. energy: -0.013 local terms energy: -130.165605 where: bonds (distance) C4'-P energy: -18.458 bonds (distance) P-C4' energy: -19.792 flat angles C4'-P-C4' energy: -27.939 flat angles P-C4'-P energy: -16.716 tors. eta vs tors. theta energy: -47.261 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.729 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -605.060223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.060223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.178088 (E_RNA) where: Base-Base interactions energy: -434.236 where: short stacking energy: -169.235 Base-Backbone interact. energy: -0.001 local terms energy: -170.940815 where: bonds (distance) C4'-P energy: -28.904 bonds (distance) P-C4' energy: -32.804 flat angles C4'-P-C4' energy: -34.287 flat angles P-C4'-P energy: -23.960 tors. eta vs tors. theta energy: -50.986 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: 4 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -578.640427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.640427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.939517 (E_RNA) where: Base-Base interactions energy: -422.857 where: short stacking energy: -165.212 Base-Backbone interact. energy: -0.001 local terms energy: -156.081516 where: bonds (distance) C4'-P energy: -28.014 bonds (distance) P-C4' energy: -25.340 flat angles C4'-P-C4' energy: -32.676 flat angles P-C4'-P energy: -23.333 tors. eta vs tors. theta energy: -46.719 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -568.351734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.351734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.640473 (E_RNA) where: Base-Base interactions energy: -412.094 where: short stacking energy: -161.264 Base-Backbone interact. energy: -0.002 local terms energy: -159.487579 where: bonds (distance) C4'-P energy: -28.901 bonds (distance) P-C4' energy: -25.536 flat angles C4'-P-C4' energy: -30.464 flat angles P-C4'-P energy: -24.618 tors. eta vs tors. theta energy: -49.968 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.943 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -575.051115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.051115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.070912 (E_RNA) where: Base-Base interactions energy: -429.655 where: short stacking energy: -165.625 Base-Backbone interact. energy: -0.248 local terms energy: -145.167488 where: bonds (distance) C4'-P energy: -17.898 bonds (distance) P-C4' energy: -23.562 flat angles C4'-P-C4' energy: -32.701 flat angles P-C4'-P energy: -21.435 tors. eta vs tors. theta energy: -49.571 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -553.688808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.688808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.920804 (E_RNA) where: Base-Base interactions energy: -405.329 where: short stacking energy: -157.480 Base-Backbone interact. energy: -0.621 local terms energy: -147.971120 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -27.400 flat angles C4'-P-C4' energy: -29.591 flat angles P-C4'-P energy: -17.516 tors. eta vs tors. theta energy: -48.872 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: 7 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -551.058934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.058934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.071859 (E_RNA) where: Base-Base interactions energy: -406.571 where: short stacking energy: -152.797 Base-Backbone interact. energy: -0.003 local terms energy: -145.498183 where: bonds (distance) C4'-P energy: -20.306 bonds (distance) P-C4' energy: -26.076 flat angles C4'-P-C4' energy: -28.648 flat angles P-C4'-P energy: -24.547 tors. eta vs tors. theta energy: -45.921 Dist. restrs. and SS energy: 1.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -551.812890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.812890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.094400 (E_RNA) where: Base-Base interactions energy: -402.371 where: short stacking energy: -146.632 Base-Backbone interact. energy: -0.002 local terms energy: -149.721724 where: bonds (distance) C4'-P energy: -24.019 bonds (distance) P-C4' energy: -29.309 flat angles C4'-P-C4' energy: -26.597 flat angles P-C4'-P energy: -20.792 tors. eta vs tors. theta energy: -49.005 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -540.839412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.839412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.967389 (E_RNA) where: Base-Base interactions energy: -398.390 where: short stacking energy: -153.857 Base-Backbone interact. energy: -0.003 local terms energy: -143.574315 where: bonds (distance) C4'-P energy: -21.263 bonds (distance) P-C4' energy: -23.400 flat angles C4'-P-C4' energy: -29.322 flat angles P-C4'-P energy: -20.444 tors. eta vs tors. theta energy: -49.145 Dist. restrs. and SS energy: 1.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -531.869366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.869366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.588975 (E_RNA) where: Base-Base interactions energy: -388.834 where: short stacking energy: -152.905 Base-Backbone interact. energy: -0.002 local terms energy: -144.530111 where: bonds (distance) C4'-P energy: -18.699 bonds (distance) P-C4' energy: -28.402 flat angles C4'-P-C4' energy: -23.312 flat angles P-C4'-P energy: -27.238 tors. eta vs tors. theta energy: -46.880 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.777 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -523.300097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.300097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.421087 (E_RNA) where: Base-Base interactions energy: -377.447 where: short stacking energy: -147.382 Base-Backbone interact. energy: 0.292 local terms energy: -146.266384 where: bonds (distance) C4'-P energy: -14.291 bonds (distance) P-C4' energy: -26.739 flat angles C4'-P-C4' energy: -31.725 flat angles P-C4'-P energy: -22.736 tors. eta vs tors. theta energy: -50.775 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: 1, replica: 3 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -597.930118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.930118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.959460 (E_RNA) where: Base-Base interactions energy: -434.281 where: short stacking energy: -165.967 Base-Backbone interact. energy: -0.002 local terms energy: -163.676983 where: bonds (distance) C4'-P energy: -27.762 bonds (distance) P-C4' energy: -22.810 flat angles C4'-P-C4' energy: -36.031 flat angles P-C4'-P energy: -25.806 tors. eta vs tors. theta energy: -51.267 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: 357 Temperature: 0.950000 Total energy: -580.996704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.996704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.104949 (E_RNA) where: Base-Base interactions energy: -423.611 where: short stacking energy: -160.376 Base-Backbone interact. energy: -0.001 local terms energy: -163.602903 where: bonds (distance) C4'-P energy: -28.056 bonds (distance) P-C4' energy: -33.504 flat angles C4'-P-C4' energy: -28.732 flat angles P-C4'-P energy: -22.817 tors. eta vs tors. theta energy: -50.494 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.111 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -571.386686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.386686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.632517 (E_RNA) where: Base-Base interactions energy: -423.971 where: short stacking energy: -163.483 Base-Backbone interact. energy: -0.003 local terms energy: -147.994610 where: bonds (distance) C4'-P energy: -22.674 bonds (distance) P-C4' energy: -28.285 flat angles C4'-P-C4' energy: -30.257 flat angles P-C4'-P energy: -17.334 tors. eta vs tors. theta energy: -49.444 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -573.175636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.175636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.484197 (E_RNA) where: Base-Base interactions energy: -421.994 where: short stacking energy: -161.617 Base-Backbone interact. energy: -0.006 local terms energy: -151.484788 where: bonds (distance) C4'-P energy: -23.834 bonds (distance) P-C4' energy: -22.061 flat angles C4'-P-C4' energy: -33.961 flat angles P-C4'-P energy: -22.635 tors. eta vs tors. theta energy: -48.993 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: 5 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -555.701430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.701430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.450520 (E_RNA) where: Base-Base interactions energy: -408.179 where: short stacking energy: -154.092 Base-Backbone interact. energy: -0.095 local terms energy: -148.176823 where: bonds (distance) C4'-P energy: -23.694 bonds (distance) P-C4' energy: -24.394 flat angles C4'-P-C4' energy: -30.904 flat angles P-C4'-P energy: -20.722 tors. eta vs tors. theta energy: -48.463 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: 6, replica: 1 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -566.632013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.632013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.739672 (E_RNA) where: Base-Base interactions energy: -409.539 where: short stacking energy: -154.020 Base-Backbone interact. energy: -0.000 local terms energy: -157.199874 where: bonds (distance) C4'-P energy: -26.768 bonds (distance) P-C4' energy: -23.659 flat angles C4'-P-C4' energy: -32.229 flat angles P-C4'-P energy: -24.198 tors. eta vs tors. theta energy: -50.345 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -536.794305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.794305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.206484 (E_RNA) where: Base-Base interactions energy: -391.674 where: short stacking energy: -145.752 Base-Backbone interact. energy: -0.004 local terms energy: -145.529287 where: bonds (distance) C4'-P energy: -12.927 bonds (distance) P-C4' energy: -29.420 flat angles C4'-P-C4' energy: -30.650 flat angles P-C4'-P energy: -25.029 tors. eta vs tors. theta energy: -47.502 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: 8, replica: 2 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -542.848823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.848823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.875459 (E_RNA) where: Base-Base interactions energy: -400.246 where: short stacking energy: -151.990 Base-Backbone interact. energy: -0.001 local terms energy: -142.629120 where: bonds (distance) C4'-P energy: -21.175 bonds (distance) P-C4' energy: -24.181 flat angles C4'-P-C4' energy: -27.155 flat angles P-C4'-P energy: -24.345 tors. eta vs tors. theta energy: -45.774 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: 9, replica: 8 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -549.895314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.895314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.395286 (E_RNA) where: Base-Base interactions energy: -405.231 where: short stacking energy: -150.459 Base-Backbone interact. energy: -0.009 local terms energy: -145.513044 where: bonds (distance) C4'-P energy: -23.684 bonds (distance) P-C4' energy: -27.200 flat angles C4'-P-C4' energy: -31.124 flat angles P-C4'-P energy: -16.024 tors. eta vs tors. theta energy: -47.482 Dist. restrs. and SS energy: 0.500 (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: 10 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -519.487560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.487560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.063556 (E_RNA) where: Base-Base interactions energy: -387.079 where: short stacking energy: -147.289 Base-Backbone interact. energy: -0.162 local terms energy: -132.822428 where: bonds (distance) C4'-P energy: -11.982 bonds (distance) P-C4' energy: -18.990 flat angles C4'-P-C4' energy: -32.412 flat angles P-C4'-P energy: -20.394 tors. eta vs tors. theta energy: -49.045 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: 358 Temperature: 0.900000 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: -587.222276 (E_RNA) where: Base-Base interactions energy: -426.426 where: short stacking energy: -164.882 Base-Backbone interact. energy: -0.004 local terms energy: -160.792166 where: bonds (distance) C4'-P energy: -21.957 bonds (distance) P-C4' energy: -30.905 flat angles C4'-P-C4' energy: -32.128 flat angles P-C4'-P energy: -26.293 tors. eta vs tors. theta energy: -49.509 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: 9 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -583.799738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.799738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.955979 (E_RNA) where: Base-Base interactions energy: -431.566 where: short stacking energy: -168.592 Base-Backbone interact. energy: -0.001 local terms energy: -153.458658 where: bonds (distance) C4'-P energy: -20.728 bonds (distance) P-C4' energy: -27.462 flat angles C4'-P-C4' energy: -30.569 flat angles P-C4'-P energy: -22.908 tors. eta vs tors. theta energy: -51.792 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.070 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -573.358474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.358474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.581826 (E_RNA) where: Base-Base interactions energy: -416.596 where: short stacking energy: -160.876 Base-Backbone interact. energy: -0.240 local terms energy: -156.799115 where: bonds (distance) C4'-P energy: -27.197 bonds (distance) P-C4' energy: -21.819 flat angles C4'-P-C4' energy: -31.957 flat angles P-C4'-P energy: -23.871 tors. eta vs tors. theta energy: -51.954 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -572.244014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.244014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.424012 (E_RNA) where: Base-Base interactions energy: -418.569 where: short stacking energy: -159.971 Base-Backbone interact. energy: -0.001 local terms energy: -153.853541 where: bonds (distance) C4'-P energy: -25.549 bonds (distance) P-C4' energy: -31.088 flat angles C4'-P-C4' energy: -28.020 flat angles P-C4'-P energy: -24.368 tors. eta vs tors. theta energy: -44.828 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: 1 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -571.978396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.978396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.354443 (E_RNA) where: Base-Base interactions energy: -415.004 where: short stacking energy: -160.042 Base-Backbone interact. energy: -0.001 local terms energy: -157.349260 where: bonds (distance) C4'-P energy: -25.084 bonds (distance) P-C4' energy: -24.336 flat angles C4'-P-C4' energy: -30.041 flat angles P-C4'-P energy: -27.136 tors. eta vs tors. theta energy: -50.752 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: 6, replica: 5 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -558.709930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.709930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.927174 (E_RNA) where: Base-Base interactions energy: -407.101 where: short stacking energy: -151.639 Base-Backbone interact. energy: -0.001 local terms energy: -152.017292 where: bonds (distance) C4'-P energy: -27.346 bonds (distance) P-C4' energy: -27.099 flat angles C4'-P-C4' energy: -30.618 flat angles P-C4'-P energy: -21.144 tors. eta vs tors. theta energy: -45.810 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -541.133575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.133575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.129906 (E_RNA) where: Base-Base interactions energy: -396.351 where: short stacking energy: -146.933 Base-Backbone interact. energy: -0.001 local terms energy: -146.677353 where: bonds (distance) C4'-P energy: -20.962 bonds (distance) P-C4' energy: -25.993 flat angles C4'-P-C4' energy: -29.630 flat angles P-C4'-P energy: -22.799 tors. eta vs tors. theta energy: -47.294 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.899 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -551.621409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.621409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.143128 (E_RNA) where: Base-Base interactions energy: -412.881 where: short stacking energy: -156.574 Base-Backbone interact. energy: -0.000 local terms energy: -139.261343 where: bonds (distance) C4'-P energy: -17.287 bonds (distance) P-C4' energy: -19.339 flat angles C4'-P-C4' energy: -28.649 flat angles P-C4'-P energy: -25.389 tors. eta vs tors. theta energy: -48.598 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: 10 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -528.357727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.357727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.056619 (E_RNA) where: Base-Base interactions energy: -394.898 where: short stacking energy: -153.083 Base-Backbone interact. energy: -0.531 local terms energy: -133.627767 where: bonds (distance) C4'-P energy: -20.575 bonds (distance) P-C4' energy: -13.899 flat angles C4'-P-C4' energy: -29.778 flat angles P-C4'-P energy: -20.268 tors. eta vs tors. theta energy: -49.107 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: 10, replica: 8 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -538.901150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.901150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.175449 (E_RNA) where: Base-Base interactions energy: -398.091 where: short stacking energy: -148.989 Base-Backbone interact. energy: -0.030 local terms energy: -141.054783 where: bonds (distance) C4'-P energy: -20.334 bonds (distance) P-C4' energy: -16.289 flat angles C4'-P-C4' energy: -32.792 flat angles P-C4'-P energy: -22.324 tors. eta vs tors. theta energy: -49.315 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: 3 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -592.953436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.953436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.994344 (E_RNA) where: Base-Base interactions energy: -426.303 where: short stacking energy: -163.094 Base-Backbone interact. energy: -0.000 local terms energy: -166.690807 where: bonds (distance) C4'-P energy: -28.584 bonds (distance) P-C4' energy: -32.764 flat angles C4'-P-C4' energy: -30.210 flat angles P-C4'-P energy: -25.177 tors. eta vs tors. theta energy: -49.956 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: 4 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -583.536654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.536654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.943515 (E_RNA) where: Base-Base interactions energy: -421.718 where: short stacking energy: -164.404 Base-Backbone interact. energy: 0.792 local terms energy: -163.062651 where: bonds (distance) C4'-P energy: -26.446 bonds (distance) P-C4' energy: -29.431 flat angles C4'-P-C4' energy: -35.530 flat angles P-C4'-P energy: -20.547 tors. eta vs tors. theta energy: -51.109 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -582.715768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.715768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.100992 (E_RNA) where: Base-Base interactions energy: -417.427 where: short stacking energy: -163.421 Base-Backbone interact. energy: -0.043 local terms energy: -166.780046 where: bonds (distance) C4'-P energy: -29.585 bonds (distance) P-C4' energy: -30.803 flat angles C4'-P-C4' energy: -34.586 flat angles P-C4'-P energy: -22.584 tors. eta vs tors. theta energy: -49.222 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.149 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -570.740120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.740120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.995841 (E_RNA) where: Base-Base interactions energy: -420.151 where: short stacking energy: -160.975 Base-Backbone interact. energy: -0.013 local terms energy: -150.831274 where: bonds (distance) C4'-P energy: -23.129 bonds (distance) P-C4' energy: -26.066 flat angles C4'-P-C4' energy: -30.594 flat angles P-C4'-P energy: -22.360 tors. eta vs tors. theta energy: -48.683 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -561.958579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.958579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.526895 (E_RNA) where: Base-Base interactions energy: -422.061 where: short stacking energy: -158.532 Base-Backbone interact. energy: -0.006 local terms energy: -140.459825 where: bonds (distance) C4'-P energy: -25.250 bonds (distance) P-C4' energy: -28.813 flat angles C4'-P-C4' energy: -29.154 flat angles P-C4'-P energy: -10.446 tors. eta vs tors. theta energy: -46.797 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -543.373277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.373277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.022564 (E_RNA) where: Base-Base interactions energy: -384.020 where: short stacking energy: -136.354 Base-Backbone interact. energy: -0.030 local terms energy: -160.580684 where: bonds (distance) C4'-P energy: -25.461 bonds (distance) P-C4' energy: -29.537 flat angles C4'-P-C4' energy: -33.955 flat angles P-C4'-P energy: -22.136 tors. eta vs tors. theta energy: -49.492 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.608 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -548.968774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.968774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.139067 (E_RNA) where: Base-Base interactions energy: -407.389 where: short stacking energy: -153.278 Base-Backbone interact. energy: -0.016 local terms energy: -141.733842 where: bonds (distance) C4'-P energy: -21.444 bonds (distance) P-C4' energy: -28.337 flat angles C4'-P-C4' energy: -27.768 flat angles P-C4'-P energy: -15.449 tors. eta vs tors. theta energy: -48.736 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: 8, replica: 10 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -545.209293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.209293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.382675 (E_RNA) where: Base-Base interactions energy: -402.025 where: short stacking energy: -150.099 Base-Backbone interact. energy: -0.003 local terms energy: -143.355016 where: bonds (distance) C4'-P energy: -21.747 bonds (distance) P-C4' energy: -16.734 flat angles C4'-P-C4' energy: -31.188 flat angles P-C4'-P energy: -24.417 tors. eta vs tors. theta energy: -49.269 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -530.430639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.430639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.749799 (E_RNA) where: Base-Base interactions energy: -387.191 where: short stacking energy: -146.650 Base-Backbone interact. energy: -0.009 local terms energy: -143.549982 where: bonds (distance) C4'-P energy: -22.244 bonds (distance) P-C4' energy: -23.263 flat angles C4'-P-C4' energy: -28.189 flat angles P-C4'-P energy: -21.594 tors. eta vs tors. theta energy: -48.260 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: 10, replica: 8 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -524.900604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.900604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.386326 (E_RNA) where: Base-Base interactions energy: -390.255 where: short stacking energy: -147.883 Base-Backbone interact. energy: -0.060 local terms energy: -135.071022 where: bonds (distance) C4'-P energy: -24.227 bonds (distance) P-C4' energy: -20.774 flat angles C4'-P-C4' energy: -26.448 flat angles P-C4'-P energy: -16.345 tors. eta vs tors. theta energy: -47.278 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: 1, replica: 4 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -594.901728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.901728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.035681 (E_RNA) where: Base-Base interactions energy: -426.456 where: short stacking energy: -167.659 Base-Backbone interact. energy: -0.002 local terms energy: -168.577562 where: bonds (distance) C4'-P energy: -28.480 bonds (distance) P-C4' energy: -31.846 flat angles C4'-P-C4' energy: -33.317 flat angles P-C4'-P energy: -24.326 tors. eta vs tors. theta energy: -50.609 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -582.715418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.715418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.803933 (E_RNA) where: Base-Base interactions energy: -415.672 where: short stacking energy: -155.967 Base-Backbone interact. energy: -0.001 local terms energy: -167.131100 where: bonds (distance) C4'-P energy: -28.884 bonds (distance) P-C4' energy: -30.847 flat angles C4'-P-C4' energy: -30.508 flat angles P-C4'-P energy: -27.960 tors. eta vs tors. theta energy: -48.932 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: 360 Temperature: 1.000000 Total energy: -580.551899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.551899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.697319 (E_RNA) where: Base-Base interactions energy: -427.447 where: short stacking energy: -165.863 Base-Backbone interact. energy: -0.042 local terms energy: -153.209113 where: bonds (distance) C4'-P energy: -26.136 bonds (distance) P-C4' energy: -21.778 flat angles C4'-P-C4' energy: -31.067 flat angles P-C4'-P energy: -23.384 tors. eta vs tors. theta energy: -50.843 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: 9 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -574.782682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.782682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.001295 (E_RNA) where: Base-Base interactions energy: -423.596 where: short stacking energy: -159.089 Base-Backbone interact. energy: -0.004 local terms energy: -152.387771 where: bonds (distance) C4'-P energy: -25.627 bonds (distance) P-C4' energy: -18.328 flat angles C4'-P-C4' energy: -31.354 flat angles P-C4'-P energy: -27.894 tors. eta vs tors. theta energy: -49.184 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.986 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -561.118668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.118668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.357556 (E_RNA) where: Base-Base interactions energy: -407.698 where: short stacking energy: -150.668 Base-Backbone interact. energy: -0.003 local terms energy: -154.635880 where: bonds (distance) C4'-P energy: -22.768 bonds (distance) P-C4' energy: -29.079 flat angles C4'-P-C4' energy: -31.855 flat angles P-C4'-P energy: -22.673 tors. eta vs tors. theta energy: -48.260 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.979 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -559.139860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.139860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.794459 (E_RNA) where: Base-Base interactions energy: -396.943 where: short stacking energy: -154.600 Base-Backbone interact. energy: -0.005 local terms energy: -163.563992 where: bonds (distance) C4'-P energy: -28.712 bonds (distance) P-C4' energy: -29.823 flat angles C4'-P-C4' energy: -33.771 flat angles P-C4'-P energy: -20.338 tors. eta vs tors. theta energy: -50.920 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.717 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -537.066680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.066680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.741411 (E_RNA) where: Base-Base interactions energy: -407.602 where: short stacking energy: -151.580 Base-Backbone interact. energy: -0.004 local terms energy: -130.746878 where: bonds (distance) C4'-P energy: -13.902 bonds (distance) P-C4' energy: -29.368 flat angles C4'-P-C4' energy: -25.356 flat angles P-C4'-P energy: -17.542 tors. eta vs tors. theta energy: -44.579 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.611 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -539.959901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.959901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.590368 (E_RNA) where: Base-Base interactions energy: -394.703 where: short stacking energy: -157.703 Base-Backbone interact. energy: -0.003 local terms energy: -145.884545 where: bonds (distance) C4'-P energy: -24.391 bonds (distance) P-C4' energy: -24.266 flat angles C4'-P-C4' energy: -30.088 flat angles P-C4'-P energy: -17.374 tors. eta vs tors. theta energy: -49.766 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -535.244820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.244820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.664791 (E_RNA) where: Base-Base interactions energy: -390.560 where: short stacking energy: -148.306 Base-Backbone interact. energy: -0.314 local terms energy: -144.790022 where: bonds (distance) C4'-P energy: -17.436 bonds (distance) P-C4' energy: -30.993 flat angles C4'-P-C4' energy: -27.924 flat angles P-C4'-P energy: -19.208 tors. eta vs tors. theta energy: -49.230 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: 10, replica: 7 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -536.169653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.169653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.416375 (E_RNA) where: Base-Base interactions energy: -392.868 where: short stacking energy: -147.524 Base-Backbone interact. energy: -0.002 local terms energy: -143.546389 where: bonds (distance) C4'-P energy: -13.679 bonds (distance) P-C4' energy: -31.664 flat angles C4'-P-C4' energy: -25.811 flat angles P-C4'-P energy: -25.145 tors. eta vs tors. theta energy: -47.247 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -594.114802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.114802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.192336 (E_RNA) where: Base-Base interactions energy: -427.102 where: short stacking energy: -166.371 Base-Backbone interact. energy: -0.001 local terms energy: -167.089512 where: bonds (distance) C4'-P energy: -28.160 bonds (distance) P-C4' energy: -32.335 flat angles C4'-P-C4' energy: -31.156 flat angles P-C4'-P energy: -23.296 tors. eta vs tors. theta energy: -52.142 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: 1 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -584.716563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.716563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.986398 (E_RNA) where: Base-Base interactions energy: -416.179 where: short stacking energy: -158.602 Base-Backbone interact. energy: -0.041 local terms energy: -168.765850 where: bonds (distance) C4'-P energy: -30.312 bonds (distance) P-C4' energy: -28.904 flat angles C4'-P-C4' energy: -34.202 flat angles P-C4'-P energy: -23.818 tors. eta vs tors. theta energy: -51.530 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: 3 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -577.730611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.730611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.853598 (E_RNA) where: Base-Base interactions energy: -418.988 where: short stacking energy: -160.832 Base-Backbone interact. energy: -0.122 local terms energy: -158.743041 where: bonds (distance) C4'-P energy: -24.866 bonds (distance) P-C4' energy: -31.706 flat angles C4'-P-C4' energy: -25.595 flat angles P-C4'-P energy: -24.595 tors. eta vs tors. theta energy: -51.981 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: 361 Temperature: 1.050000 Total energy: -572.578283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.578283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.185619 (E_RNA) where: Base-Base interactions energy: -415.517 where: short stacking energy: -155.085 Base-Backbone interact. energy: -0.041 local terms energy: -158.009176 where: bonds (distance) C4'-P energy: -30.246 bonds (distance) P-C4' energy: -24.616 flat angles C4'-P-C4' energy: -30.928 flat angles P-C4'-P energy: -21.650 tors. eta vs tors. theta energy: -50.569 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.382 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -557.060925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.060925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.578418 (E_RNA) where: Base-Base interactions energy: -407.501 where: short stacking energy: -152.046 Base-Backbone interact. energy: -0.001 local terms energy: -152.551916 where: bonds (distance) C4'-P energy: -23.882 bonds (distance) P-C4' energy: -23.820 flat angles C4'-P-C4' energy: -31.020 flat angles P-C4'-P energy: -21.826 tors. eta vs tors. theta energy: -52.004 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.475 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -547.823906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.823906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.506359 (E_RNA) where: Base-Base interactions energy: -399.087 where: short stacking energy: -151.114 Base-Backbone interact. energy: 2.451 local terms energy: -151.869900 where: bonds (distance) C4'-P energy: -21.213 bonds (distance) P-C4' energy: -27.617 flat angles C4'-P-C4' energy: -30.856 flat angles P-C4'-P energy: -24.299 tors. eta vs tors. theta energy: -47.885 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: 7, replica: 10 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -554.914373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.914373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.333423 (E_RNA) where: Base-Base interactions energy: -409.575 where: short stacking energy: -154.436 Base-Backbone interact. energy: -0.087 local terms energy: -145.671867 where: bonds (distance) C4'-P energy: -25.172 bonds (distance) P-C4' energy: -25.098 flat angles C4'-P-C4' energy: -26.037 flat angles P-C4'-P energy: -21.747 tors. eta vs tors. theta energy: -47.618 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: 8, replica: 8 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -542.134713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.134713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.371796 (E_RNA) where: Base-Base interactions energy: -391.682 where: short stacking energy: -141.749 Base-Backbone interact. energy: -0.042 local terms energy: -150.648507 where: bonds (distance) C4'-P energy: -27.304 bonds (distance) P-C4' energy: -25.318 flat angles C4'-P-C4' energy: -34.313 flat angles P-C4'-P energy: -18.759 tors. eta vs tors. theta energy: -44.956 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: 9, replica: 5 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -538.619840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.619840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.658857 (E_RNA) where: Base-Base interactions energy: -390.623 where: short stacking energy: -146.119 Base-Backbone interact. energy: -0.005 local terms energy: -148.179314 where: bonds (distance) C4'-P energy: -22.502 bonds (distance) P-C4' energy: -26.744 flat angles C4'-P-C4' energy: -28.147 flat angles P-C4'-P energy: -23.477 tors. eta vs tors. theta energy: -47.310 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -507.155822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.155822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.833866 (E_RNA) where: Base-Base interactions energy: -376.022 where: short stacking energy: -139.254 Base-Backbone interact. energy: -0.125 local terms energy: -131.686375 where: bonds (distance) C4'-P energy: -21.958 bonds (distance) P-C4' energy: -24.034 flat angles C4'-P-C4' energy: -27.156 flat angles P-C4'-P energy: -14.324 tors. eta vs tors. theta energy: -44.214 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: 1, replica: 1 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -584.113443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.113443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.385264 (E_RNA) where: Base-Base interactions energy: -420.670 where: short stacking energy: -160.542 Base-Backbone interact. energy: -0.002 local terms energy: -163.713475 where: bonds (distance) C4'-P energy: -29.071 bonds (distance) P-C4' energy: -29.901 flat angles C4'-P-C4' energy: -29.936 flat angles P-C4'-P energy: -25.524 tors. eta vs tors. theta energy: -49.281 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -578.439622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.439622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.753248 (E_RNA) where: Base-Base interactions energy: -424.241 where: short stacking energy: -164.580 Base-Backbone interact. energy: -0.002 local terms energy: -155.587383 where: bonds (distance) C4'-P energy: -26.784 bonds (distance) P-C4' energy: -26.171 flat angles C4'-P-C4' energy: -30.231 flat angles P-C4'-P energy: -22.252 tors. eta vs tors. theta energy: -50.149 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.077 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -575.582347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.582347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.948744 (E_RNA) where: Base-Base interactions energy: -406.848 where: short stacking energy: -157.370 Base-Backbone interact. energy: -0.001 local terms energy: -169.099541 where: bonds (distance) C4'-P energy: -32.423 bonds (distance) P-C4' energy: -33.268 flat angles C4'-P-C4' energy: -30.858 flat angles P-C4'-P energy: -23.359 tors. eta vs tors. theta energy: -49.191 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -570.242875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.242875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.393925 (E_RNA) where: Base-Base interactions energy: -415.826 where: short stacking energy: -160.210 Base-Backbone interact. energy: -0.004 local terms energy: -154.563679 where: bonds (distance) C4'-P energy: -30.797 bonds (distance) P-C4' energy: -24.676 flat angles C4'-P-C4' energy: -28.459 flat angles P-C4'-P energy: -19.714 tors. eta vs tors. theta energy: -50.919 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: 5, replica: 6 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -560.057076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.057076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.659028 (E_RNA) where: Base-Base interactions energy: -411.275 where: short stacking energy: -157.302 Base-Backbone interact. energy: -0.005 local terms energy: -149.975306 where: bonds (distance) C4'-P energy: -29.555 bonds (distance) P-C4' energy: -22.765 flat angles C4'-P-C4' energy: -23.746 flat angles P-C4'-P energy: -24.482 tors. eta vs tors. theta energy: -49.428 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.596 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -550.874901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.874901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.415768 (E_RNA) where: Base-Base interactions energy: -403.791 where: short stacking energy: -154.323 Base-Backbone interact. energy: -0.003 local terms energy: -148.187968 where: bonds (distance) C4'-P energy: -20.571 bonds (distance) P-C4' energy: -23.975 flat angles C4'-P-C4' energy: -31.493 flat angles P-C4'-P energy: -22.049 tors. eta vs tors. theta energy: -50.100 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.566 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -544.249213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.249213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.515537 (E_RNA) where: Base-Base interactions energy: -400.405 where: short stacking energy: -151.775 Base-Backbone interact. energy: 1.126 local terms energy: -145.236742 where: bonds (distance) C4'-P energy: -23.611 bonds (distance) P-C4' energy: -26.466 flat angles C4'-P-C4' energy: -30.203 flat angles P-C4'-P energy: -19.260 tors. eta vs tors. theta energy: -45.698 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: 10 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -544.921734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.921734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.081161 (E_RNA) where: Base-Base interactions energy: -398.221 where: short stacking energy: -147.955 Base-Backbone interact. energy: -0.001 local terms energy: -146.859517 where: bonds (distance) C4'-P energy: -17.776 bonds (distance) P-C4' energy: -30.325 flat angles C4'-P-C4' energy: -30.544 flat angles P-C4'-P energy: -20.650 tors. eta vs tors. theta energy: -47.565 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: 5 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -545.537316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.537316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.455816 (E_RNA) where: Base-Base interactions energy: -392.796 where: short stacking energy: -146.706 Base-Backbone interact. energy: -0.010 local terms energy: -153.649748 where: bonds (distance) C4'-P energy: -28.184 bonds (distance) P-C4' energy: -25.360 flat angles C4'-P-C4' energy: -27.675 flat angles P-C4'-P energy: -22.327 tors. eta vs tors. theta energy: -50.105 Dist. restrs. and SS energy: 0.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -508.894091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.894091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.266046 (E_RNA) where: Base-Base interactions energy: -379.798 where: short stacking energy: -143.585 Base-Backbone interact. energy: -0.178 local terms energy: -130.290162 where: bonds (distance) C4'-P energy: -18.299 bonds (distance) P-C4' energy: -20.268 flat angles C4'-P-C4' energy: -27.049 flat angles P-C4'-P energy: -18.465 tors. eta vs tors. theta energy: -46.209 Dist. restrs. and SS energy: 1.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -580.747604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.747604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.783612 (E_RNA) where: Base-Base interactions energy: -416.766 where: short stacking energy: -156.284 Base-Backbone interact. energy: -0.001 local terms energy: -164.016392 where: bonds (distance) C4'-P energy: -33.459 bonds (distance) P-C4' energy: -27.583 flat angles C4'-P-C4' energy: -30.974 flat angles P-C4'-P energy: -24.967 tors. eta vs tors. theta energy: -47.033 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: 3 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -586.055371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.055371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.168552 (E_RNA) where: Base-Base interactions energy: -428.163 where: short stacking energy: -167.743 Base-Backbone interact. energy: -0.003 local terms energy: -158.002748 where: bonds (distance) C4'-P energy: -22.719 bonds (distance) P-C4' energy: -25.400 flat angles C4'-P-C4' energy: -35.257 flat angles P-C4'-P energy: -22.816 tors. eta vs tors. theta energy: -51.811 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -575.331881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.331881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.612789 (E_RNA) where: Base-Base interactions energy: -416.848 where: short stacking energy: -161.145 Base-Backbone interact. energy: -0.005 local terms energy: -158.912540 where: bonds (distance) C4'-P energy: -26.658 bonds (distance) P-C4' energy: -30.431 flat angles C4'-P-C4' energy: -33.626 flat angles P-C4'-P energy: -18.450 tors. eta vs tors. theta energy: -49.747 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.153 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -574.289954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.289954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.483107 (E_RNA) where: Base-Base interactions energy: -420.810 where: short stacking energy: -161.482 Base-Backbone interact. energy: -0.001 local terms energy: -153.672379 where: bonds (distance) C4'-P energy: -29.518 bonds (distance) P-C4' energy: -26.776 flat angles C4'-P-C4' energy: -27.896 flat angles P-C4'-P energy: -20.452 tors. eta vs tors. theta energy: -49.031 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -577.819809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.819809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.490573 (E_RNA) where: Base-Base interactions energy: -415.918 where: short stacking energy: -157.072 Base-Backbone interact. energy: -0.005 local terms energy: -162.568247 where: bonds (distance) C4'-P energy: -30.047 bonds (distance) P-C4' energy: -25.488 flat angles C4'-P-C4' energy: -32.478 flat angles P-C4'-P energy: -23.038 tors. eta vs tors. theta energy: -51.518 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: 6, replica: 8 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -548.333148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.333148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.538821 (E_RNA) where: Base-Base interactions energy: -411.801 where: short stacking energy: -156.364 Base-Backbone interact. energy: -0.002 local terms energy: -137.308974 where: bonds (distance) C4'-P energy: -25.647 bonds (distance) P-C4' energy: -24.250 flat angles C4'-P-C4' energy: -27.399 flat angles P-C4'-P energy: -14.576 tors. eta vs tors. theta energy: -45.438 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.573 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -554.628542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.628542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.850291 (E_RNA) where: Base-Base interactions energy: -410.218 where: short stacking energy: -159.159 Base-Backbone interact. energy: -0.002 local terms energy: -145.584716 where: bonds (distance) C4'-P energy: -24.723 bonds (distance) P-C4' energy: -19.837 flat angles C4'-P-C4' energy: -32.113 flat angles P-C4'-P energy: -20.952 tors. eta vs tors. theta energy: -47.960 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.954 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -538.343159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.343159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.174000 (E_RNA) where: Base-Base interactions energy: -393.095 where: short stacking energy: -152.224 Base-Backbone interact. energy: -0.001 local terms energy: -146.077900 where: bonds (distance) C4'-P energy: -22.944 bonds (distance) P-C4' energy: -25.630 flat angles C4'-P-C4' energy: -25.693 flat angles P-C4'-P energy: -24.057 tors. eta vs tors. theta energy: -47.753 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: 9, replica: 5 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -535.989990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.989990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.616033 (E_RNA) where: Base-Base interactions energy: -393.710 where: short stacking energy: -157.718 Base-Backbone interact. energy: -0.006 local terms energy: -142.899781 where: bonds (distance) C4'-P energy: -10.912 bonds (distance) P-C4' energy: -30.502 flat angles C4'-P-C4' energy: -32.206 flat angles P-C4'-P energy: -21.167 tors. eta vs tors. theta energy: -48.112 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: 10, replica: 7 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -518.542844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.542844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.396520 (E_RNA) where: Base-Base interactions energy: -378.047 where: short stacking energy: -148.542 Base-Backbone interact. energy: -0.001 local terms energy: -142.043196 where: bonds (distance) C4'-P energy: -27.063 bonds (distance) P-C4' energy: -22.027 flat angles C4'-P-C4' energy: -30.987 flat angles P-C4'-P energy: -13.506 tors. eta vs tors. theta energy: -48.460 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.695 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -583.697405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.697405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.711243 (E_RNA) where: Base-Base interactions energy: -423.473 where: short stacking energy: -164.094 Base-Backbone interact. energy: -0.020 local terms energy: -160.217995 where: bonds (distance) C4'-P energy: -27.009 bonds (distance) P-C4' energy: -32.280 flat angles C4'-P-C4' energy: -27.640 flat angles P-C4'-P energy: -23.927 tors. eta vs tors. theta energy: -49.362 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: 3 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -580.429660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.429660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.638040 (E_RNA) where: Base-Base interactions energy: -417.834 where: short stacking energy: -157.969 Base-Backbone interact. energy: -0.001 local terms energy: -162.802849 where: bonds (distance) C4'-P energy: -31.034 bonds (distance) P-C4' energy: -29.079 flat angles C4'-P-C4' energy: -32.653 flat angles P-C4'-P energy: -20.083 tors. eta vs tors. theta energy: -49.953 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: 6 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -564.095995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.095995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.147673 (E_RNA) where: Base-Base interactions energy: -408.983 where: short stacking energy: -157.582 Base-Backbone interact. energy: -0.003 local terms energy: -155.555668 where: bonds (distance) C4'-P energy: -26.580 bonds (distance) P-C4' energy: -26.276 flat angles C4'-P-C4' energy: -32.419 flat angles P-C4'-P energy: -20.535 tors. eta vs tors. theta energy: -49.747 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.393 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -574.441136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.441136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.899241 (E_RNA) where: Base-Base interactions energy: -412.266 where: short stacking energy: -158.486 Base-Backbone interact. energy: -0.006 local terms energy: -162.627530 where: bonds (distance) C4'-P energy: -31.554 bonds (distance) P-C4' energy: -28.752 flat angles C4'-P-C4' energy: -29.150 flat angles P-C4'-P energy: -23.946 tors. eta vs tors. theta energy: -49.226 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: 9 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -569.916798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.916798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.329599 (E_RNA) where: Base-Base interactions energy: -409.681 where: short stacking energy: -156.459 Base-Backbone interact. energy: -0.010 local terms energy: -160.637803 where: bonds (distance) C4'-P energy: -28.357 bonds (distance) P-C4' energy: -29.188 flat angles C4'-P-C4' energy: -30.918 flat angles P-C4'-P energy: -20.291 tors. eta vs tors. theta energy: -51.884 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: 8 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -561.321928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.321928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.488653 (E_RNA) where: Base-Base interactions energy: -416.961 where: short stacking energy: -160.970 Base-Backbone interact. energy: -0.248 local terms energy: -144.279479 where: bonds (distance) C4'-P energy: -28.665 bonds (distance) P-C4' energy: -20.307 flat angles C4'-P-C4' energy: -26.701 flat angles P-C4'-P energy: -20.254 tors. eta vs tors. theta energy: -48.353 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: 7, replica: 10 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -552.172363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.172363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.380652 (E_RNA) where: Base-Base interactions energy: -413.192 where: short stacking energy: -153.398 Base-Backbone interact. energy: 0.109 local terms energy: -139.297206 where: bonds (distance) C4'-P energy: -18.863 bonds (distance) P-C4' energy: -16.940 flat angles C4'-P-C4' energy: -31.697 flat angles P-C4'-P energy: -22.197 tors. eta vs tors. theta energy: -49.599 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -540.438274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.438274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.114055 (E_RNA) where: Base-Base interactions energy: -397.657 where: short stacking energy: -148.396 Base-Backbone interact. energy: -0.009 local terms energy: -143.449146 where: bonds (distance) C4'-P energy: -24.200 bonds (distance) P-C4' energy: -21.146 flat angles C4'-P-C4' energy: -27.990 flat angles P-C4'-P energy: -19.668 tors. eta vs tors. theta energy: -50.446 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -508.999485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.999485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.344727 (E_RNA) where: Base-Base interactions energy: -376.662 where: short stacking energy: -138.269 Base-Backbone interact. energy: -0.490 local terms energy: -132.192767 where: bonds (distance) C4'-P energy: -24.882 bonds (distance) P-C4' energy: -17.395 flat angles C4'-P-C4' energy: -25.080 flat angles P-C4'-P energy: -15.992 tors. eta vs tors. theta energy: -48.843 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -534.619414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.619414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.159158 (E_RNA) where: Base-Base interactions energy: -379.058 where: short stacking energy: -140.497 Base-Backbone interact. energy: -0.001 local terms energy: -156.586477 where: bonds (distance) C4'-P energy: -28.677 bonds (distance) P-C4' energy: -28.029 flat angles C4'-P-C4' energy: -29.808 flat angles P-C4'-P energy: -22.295 tors. eta vs tors. theta energy: -47.778 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.487 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -597.977901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.977901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.535094 (E_RNA) where: Base-Base interactions energy: -420.021 where: short stacking energy: -161.044 Base-Backbone interact. energy: -0.002 local terms energy: -178.511997 where: bonds (distance) C4'-P energy: -32.514 bonds (distance) P-C4' energy: -32.422 flat angles C4'-P-C4' energy: -33.876 flat angles P-C4'-P energy: -27.118 tors. eta vs tors. theta energy: -52.581 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -588.611070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.611070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.171332 (E_RNA) where: Base-Base interactions energy: -425.059 where: short stacking energy: -164.059 Base-Backbone interact. energy: -0.002 local terms energy: -164.110190 where: bonds (distance) C4'-P energy: -29.707 bonds (distance) P-C4' energy: -24.013 flat angles C4'-P-C4' energy: -31.975 flat angles P-C4'-P energy: -26.231 tors. eta vs tors. theta energy: -52.184 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: 3, replica: 6 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -570.978208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.978208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.128997 (E_RNA) where: Base-Base interactions energy: -418.194 where: short stacking energy: -158.465 Base-Backbone interact. energy: 2.075 local terms energy: -155.834691 where: bonds (distance) C4'-P energy: -26.780 bonds (distance) P-C4' energy: -30.538 flat angles C4'-P-C4' energy: -25.610 flat angles P-C4'-P energy: -25.447 tors. eta vs tors. theta energy: -47.459 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.825 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -568.225866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.225866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.590009 (E_RNA) where: Base-Base interactions energy: -417.506 where: short stacking energy: -156.619 Base-Backbone interact. energy: -0.015 local terms energy: -151.707633 where: bonds (distance) C4'-P energy: -21.811 bonds (distance) P-C4' energy: -23.046 flat angles C4'-P-C4' energy: -32.165 flat angles P-C4'-P energy: -24.011 tors. eta vs tors. theta energy: -50.675 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.638 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -569.605487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.605487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.769081 (E_RNA) where: Base-Base interactions energy: -412.969 where: short stacking energy: -158.758 Base-Backbone interact. energy: -0.001 local terms energy: -156.944219 where: bonds (distance) C4'-P energy: -27.377 bonds (distance) P-C4' energy: -23.072 flat angles C4'-P-C4' energy: -29.811 flat angles P-C4'-P energy: -26.287 tors. eta vs tors. theta energy: -50.398 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -563.416657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.416657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.179893 (E_RNA) where: Base-Base interactions energy: -412.150 where: short stacking energy: -160.974 Base-Backbone interact. energy: -0.003 local terms energy: -152.026953 where: bonds (distance) C4'-P energy: -25.274 bonds (distance) P-C4' energy: -24.806 flat angles C4'-P-C4' energy: -27.695 flat angles P-C4'-P energy: -25.166 tors. eta vs tors. theta energy: -49.085 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -539.526474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.526474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.896219 (E_RNA) where: Base-Base interactions energy: -397.339 where: short stacking energy: -147.562 Base-Backbone interact. energy: -0.005 local terms energy: -142.552771 where: bonds (distance) C4'-P energy: -24.802 bonds (distance) P-C4' energy: -26.980 flat angles C4'-P-C4' energy: -22.114 flat angles P-C4'-P energy: -24.847 tors. eta vs tors. theta energy: -43.810 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: 2 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -541.063169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.063169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.402008 (E_RNA) where: Base-Base interactions energy: -397.177 where: short stacking energy: -150.539 Base-Backbone interact. energy: -0.002 local terms energy: -145.111022 where: bonds (distance) C4'-P energy: -15.547 bonds (distance) P-C4' energy: -25.118 flat angles C4'-P-C4' energy: -35.043 flat angles P-C4'-P energy: -18.048 tors. eta vs tors. theta energy: -51.354 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.888 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -524.282284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.282284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.254839 (E_RNA) where: Base-Base interactions energy: -386.341 where: short stacking energy: -147.473 Base-Backbone interact. energy: -0.003 local terms energy: -138.911518 where: bonds (distance) C4'-P energy: -20.978 bonds (distance) P-C4' energy: -18.980 flat angles C4'-P-C4' energy: -30.163 flat angles P-C4'-P energy: -22.301 tors. eta vs tors. theta energy: -46.490 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: 5 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -535.240980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.240980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.810660 (E_RNA) where: Base-Base interactions energy: -393.143 where: short stacking energy: -145.101 Base-Backbone interact. energy: -0.001 local terms energy: -142.666772 where: bonds (distance) C4'-P energy: -18.130 bonds (distance) P-C4' energy: -20.026 flat angles C4'-P-C4' energy: -32.869 flat angles P-C4'-P energy: -22.597 tors. eta vs tors. theta energy: -49.045 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -594.632963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.632963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.893993 (E_RNA) where: Base-Base interactions energy: -431.420 where: short stacking energy: -166.993 Base-Backbone interact. energy: -0.000 local terms energy: -163.473941 where: bonds (distance) C4'-P energy: -27.629 bonds (distance) P-C4' energy: -28.821 flat angles C4'-P-C4' energy: -34.143 flat angles P-C4'-P energy: -23.086 tors. eta vs tors. theta energy: -49.795 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: 1 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -582.351681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.351681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.708651 (E_RNA) where: Base-Base interactions energy: -421.227 where: short stacking energy: -165.914 Base-Backbone interact. energy: -0.002 local terms energy: -161.479266 where: bonds (distance) C4'-P energy: -26.775 bonds (distance) P-C4' energy: -25.147 flat angles C4'-P-C4' energy: -33.177 flat angles P-C4'-P energy: -26.109 tors. eta vs tors. theta energy: -50.272 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: 366 Temperature: 1.000000 Total energy: -563.530412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.530412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.619603 (E_RNA) where: Base-Base interactions energy: -409.892 where: short stacking energy: -156.392 Base-Backbone interact. energy: -0.008 local terms energy: -155.342875 where: bonds (distance) C4'-P energy: -30.243 bonds (distance) P-C4' energy: -18.396 flat angles C4'-P-C4' energy: -30.991 flat angles P-C4'-P energy: -23.774 tors. eta vs tors. theta energy: -51.939 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.623 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -565.657126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.657126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.958558 (E_RNA) where: Base-Base interactions energy: -413.166 where: short stacking energy: -150.405 Base-Backbone interact. energy: 1.206 local terms energy: -154.239531 where: bonds (distance) C4'-P energy: -24.773 bonds (distance) P-C4' energy: -28.043 flat angles C4'-P-C4' energy: -31.382 flat angles P-C4'-P energy: -21.299 tors. eta vs tors. theta energy: -48.743 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.241 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -554.466171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.466171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.852845 (E_RNA) where: Base-Base interactions energy: -417.150 where: short stacking energy: -161.874 Base-Backbone interact. energy: -0.000 local terms energy: -140.006254 where: bonds (distance) C4'-P energy: -26.585 bonds (distance) P-C4' energy: -16.089 flat angles C4'-P-C4' energy: -30.924 flat angles P-C4'-P energy: -20.419 tors. eta vs tors. theta energy: -45.988 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.304 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -549.956026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.956026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.262739 (E_RNA) where: Base-Base interactions energy: -401.218 where: short stacking energy: -154.773 Base-Backbone interact. energy: -0.004 local terms energy: -150.156558 where: bonds (distance) C4'-P energy: -22.282 bonds (distance) P-C4' energy: -22.316 flat angles C4'-P-C4' energy: -30.634 flat angles P-C4'-P energy: -24.913 tors. eta vs tors. theta energy: -50.012 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.116 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -533.384587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.384587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.080878 (E_RNA) where: Base-Base interactions energy: -393.172 where: short stacking energy: -146.009 Base-Backbone interact. energy: -0.307 local terms energy: -140.602198 where: bonds (distance) C4'-P energy: -24.297 bonds (distance) P-C4' energy: -20.935 flat angles C4'-P-C4' energy: -26.794 flat angles P-C4'-P energy: -21.618 tors. eta vs tors. theta energy: -46.958 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -548.042744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.042744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.281158 (E_RNA) where: Base-Base interactions energy: -403.672 where: short stacking energy: -152.031 Base-Backbone interact. energy: -0.001 local terms energy: -144.608268 where: bonds (distance) C4'-P energy: -18.963 bonds (distance) P-C4' energy: -30.402 flat angles C4'-P-C4' energy: -27.501 flat angles P-C4'-P energy: -17.877 tors. eta vs tors. theta energy: -49.866 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: 9, replica: 5 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -542.563167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.563167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.711038 (E_RNA) where: Base-Base interactions energy: -396.980 where: short stacking energy: -145.864 Base-Backbone interact. energy: 0.753 local terms energy: -146.483768 where: bonds (distance) C4'-P energy: -20.909 bonds (distance) P-C4' energy: -26.245 flat angles C4'-P-C4' energy: -32.759 flat angles P-C4'-P energy: -18.336 tors. eta vs tors. theta energy: -48.236 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: 7 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -535.149566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.149566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.658053 (E_RNA) where: Base-Base interactions energy: -394.675 where: short stacking energy: -155.202 Base-Backbone interact. energy: -0.001 local terms energy: -140.982260 where: bonds (distance) C4'-P energy: -23.693 bonds (distance) P-C4' energy: -18.058 flat angles C4'-P-C4' energy: -26.648 flat angles P-C4'-P energy: -23.198 tors. eta vs tors. theta energy: -49.385 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: 367 Temperature: 0.900000 Total energy: -591.876305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.876305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.217693 (E_RNA) where: Base-Base interactions energy: -429.465 where: short stacking energy: -163.768 Base-Backbone interact. energy: -0.003 local terms energy: -162.750297 where: bonds (distance) C4'-P energy: -31.737 bonds (distance) P-C4' energy: -32.079 flat angles C4'-P-C4' energy: -28.134 flat angles P-C4'-P energy: -20.373 tors. eta vs tors. theta energy: -50.427 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: 2, replica: 6 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -578.914694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.914694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.308959 (E_RNA) where: Base-Base interactions energy: -421.246 where: short stacking energy: -160.254 Base-Backbone interact. energy: -0.214 local terms energy: -157.849478 where: bonds (distance) C4'-P energy: -22.482 bonds (distance) P-C4' energy: -28.468 flat angles C4'-P-C4' energy: -33.782 flat angles P-C4'-P energy: -21.365 tors. eta vs tors. theta energy: -51.753 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: 3, replica: 1 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -573.149697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.149697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.502361 (E_RNA) where: Base-Base interactions energy: -414.201 where: short stacking energy: -160.159 Base-Backbone interact. energy: -0.003 local terms energy: -159.793342 where: bonds (distance) C4'-P energy: -26.047 bonds (distance) P-C4' energy: -29.663 flat angles C4'-P-C4' energy: -32.043 flat angles P-C4'-P energy: -24.454 tors. eta vs tors. theta energy: -47.587 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.494 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -577.787172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.787172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.151506 (E_RNA) where: Base-Base interactions energy: -426.796 where: short stacking energy: -166.579 Base-Backbone interact. energy: -0.003 local terms energy: -151.351972 where: bonds (distance) C4'-P energy: -23.347 bonds (distance) P-C4' energy: -26.058 flat angles C4'-P-C4' energy: -32.408 flat angles P-C4'-P energy: -21.793 tors. eta vs tors. theta energy: -47.746 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: 9 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -569.403579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.403579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.652393 (E_RNA) where: Base-Base interactions energy: -419.595 where: short stacking energy: -160.195 Base-Backbone interact. energy: -0.013 local terms energy: -150.479503 where: bonds (distance) C4'-P energy: -21.748 bonds (distance) P-C4' energy: -22.832 flat angles C4'-P-C4' energy: -30.358 flat angles P-C4'-P energy: -23.464 tors. eta vs tors. theta energy: -52.077 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.435 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -551.255078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.255078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.573164 (E_RNA) where: Base-Base interactions energy: -406.510 where: short stacking energy: -155.831 Base-Backbone interact. energy: -0.037 local terms energy: -146.331896 where: bonds (distance) C4'-P energy: -24.494 bonds (distance) P-C4' energy: -26.267 flat angles C4'-P-C4' energy: -29.962 flat angles P-C4'-P energy: -18.404 tors. eta vs tors. theta energy: -47.204 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.306 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -552.815576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.815576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.364249 (E_RNA) where: Base-Base interactions energy: -404.352 where: short stacking energy: -151.092 Base-Backbone interact. energy: -0.002 local terms energy: -149.010926 where: bonds (distance) C4'-P energy: -25.602 bonds (distance) P-C4' energy: -21.587 flat angles C4'-P-C4' energy: -31.654 flat angles P-C4'-P energy: -21.732 tors. eta vs tors. theta energy: -48.436 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: 8, replica: 5 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -545.764175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.764175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.222550 (E_RNA) where: Base-Base interactions energy: -394.439 where: short stacking energy: -152.162 Base-Backbone interact. energy: -0.123 local terms energy: -151.661358 where: bonds (distance) C4'-P energy: -28.987 bonds (distance) P-C4' energy: -22.227 flat angles C4'-P-C4' energy: -27.586 flat angles P-C4'-P energy: -23.145 tors. eta vs tors. theta energy: -49.717 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -519.227551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.227551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.158502 (E_RNA) where: Base-Base interactions energy: -381.325 where: short stacking energy: -144.744 Base-Backbone interact. energy: -0.007 local terms energy: -138.826631 where: bonds (distance) C4'-P energy: -22.835 bonds (distance) P-C4' energy: -27.081 flat angles C4'-P-C4' energy: -29.650 flat angles P-C4'-P energy: -14.903 tors. eta vs tors. theta energy: -44.357 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -534.216507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.216507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.823737 (E_RNA) where: Base-Base interactions energy: -389.439 where: short stacking energy: -147.436 Base-Backbone interact. energy: -0.009 local terms energy: -145.375876 where: bonds (distance) C4'-P energy: -19.545 bonds (distance) P-C4' energy: -25.913 flat angles C4'-P-C4' energy: -26.911 flat angles P-C4'-P energy: -23.513 tors. eta vs tors. theta energy: -49.494 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -582.127510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.127510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.805680 (E_RNA) where: Base-Base interactions energy: -420.016 where: short stacking energy: -163.967 Base-Backbone interact. energy: -0.005 local terms energy: -162.784476 where: bonds (distance) C4'-P energy: -29.572 bonds (distance) P-C4' energy: -25.341 flat angles C4'-P-C4' energy: -30.120 flat angles P-C4'-P energy: -25.554 tors. eta vs tors. theta energy: -52.197 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -587.873876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.873876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.224210 (E_RNA) where: Base-Base interactions energy: -419.816 where: short stacking energy: -159.984 Base-Backbone interact. energy: -0.002 local terms energy: -169.652792 where: bonds (distance) C4'-P energy: -26.480 bonds (distance) P-C4' energy: -32.279 flat angles C4'-P-C4' energy: -34.810 flat angles P-C4'-P energy: -23.108 tors. eta vs tors. theta energy: -52.977 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.247 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -574.812833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.812833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.321021 (E_RNA) where: Base-Base interactions energy: -417.402 where: short stacking energy: -162.466 Base-Backbone interact. energy: -0.031 local terms energy: -157.888295 where: bonds (distance) C4'-P energy: -27.096 bonds (distance) P-C4' energy: -28.997 flat angles C4'-P-C4' energy: -32.574 flat angles P-C4'-P energy: -20.293 tors. eta vs tors. theta energy: -48.928 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: 10 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -571.875636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.875636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.938726 (E_RNA) where: Base-Base interactions energy: -422.616 where: short stacking energy: -154.525 Base-Backbone interact. energy: -0.241 local terms energy: -149.145016 where: bonds (distance) C4'-P energy: -16.215 bonds (distance) P-C4' energy: -32.119 flat angles C4'-P-C4' energy: -28.402 flat angles P-C4'-P energy: -22.747 tors. eta vs tors. theta energy: -49.661 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -571.266127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.266127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.637706 (E_RNA) where: Base-Base interactions energy: -415.392 where: short stacking energy: -158.488 Base-Backbone interact. energy: -0.001 local terms energy: -156.244490 where: bonds (distance) C4'-P energy: -28.286 bonds (distance) P-C4' energy: -24.569 flat angles C4'-P-C4' energy: -32.484 flat angles P-C4'-P energy: -23.817 tors. eta vs tors. theta energy: -47.089 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: 4 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -564.527673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.527673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.766136 (E_RNA) where: Base-Base interactions energy: -409.978 where: short stacking energy: -156.925 Base-Backbone interact. energy: -0.003 local terms energy: -154.785595 where: bonds (distance) C4'-P energy: -27.873 bonds (distance) P-C4' energy: -24.929 flat angles C4'-P-C4' energy: -30.851 flat angles P-C4'-P energy: -21.290 tors. eta vs tors. theta energy: -49.844 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: 5 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -553.581104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.581104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.771634 (E_RNA) where: Base-Base interactions energy: -393.361 where: short stacking energy: -152.476 Base-Backbone interact. energy: -0.579 local terms energy: -159.832182 where: bonds (distance) C4'-P energy: -27.396 bonds (distance) P-C4' energy: -28.917 flat angles C4'-P-C4' energy: -27.636 flat angles P-C4'-P energy: -26.250 tors. eta vs tors. theta energy: -49.632 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -532.598516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.598516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.075457 (E_RNA) where: Base-Base interactions energy: -399.633 where: short stacking energy: -148.767 Base-Backbone interact. energy: -0.176 local terms energy: -135.735893 where: bonds (distance) C4'-P energy: -21.382 bonds (distance) P-C4' energy: -13.318 flat angles C4'-P-C4' energy: -30.299 flat angles P-C4'-P energy: -21.630 tors. eta vs tors. theta energy: -49.106 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.469 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -539.186424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.186424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.878291 (E_RNA) where: Base-Base interactions energy: -393.256 where: short stacking energy: -145.548 Base-Backbone interact. energy: -0.001 local terms energy: -146.622111 where: bonds (distance) C4'-P energy: -24.700 bonds (distance) P-C4' energy: -26.625 flat angles C4'-P-C4' energy: -29.516 flat angles P-C4'-P energy: -18.769 tors. eta vs tors. theta energy: -47.011 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: 10, replica: 2 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -512.583305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.583305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.143522 (E_RNA) where: Base-Base interactions energy: -387.229 where: short stacking energy: -145.678 Base-Backbone interact. energy: -0.024 local terms energy: -125.891361 where: bonds (distance) C4'-P energy: -18.580 bonds (distance) P-C4' energy: -20.445 flat angles C4'-P-C4' energy: -24.088 flat angles P-C4'-P energy: -13.703 tors. eta vs tors. theta energy: -49.075 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: 6 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -585.991743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.991743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.272315 (E_RNA) where: Base-Base interactions energy: -423.853 where: short stacking energy: -165.139 Base-Backbone interact. energy: -0.045 local terms energy: -162.374515 where: bonds (distance) C4'-P energy: -27.106 bonds (distance) P-C4' energy: -28.003 flat angles C4'-P-C4' energy: -31.623 flat angles P-C4'-P energy: -24.821 tors. eta vs tors. theta energy: -50.822 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: 2, replica: 3 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -590.553132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.553132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.676007 (E_RNA) where: Base-Base interactions energy: -431.722 where: short stacking energy: -163.125 Base-Backbone interact. energy: -0.000 local terms energy: -158.953556 where: bonds (distance) C4'-P energy: -30.928 bonds (distance) P-C4' energy: -26.067 flat angles C4'-P-C4' energy: -31.852 flat angles P-C4'-P energy: -21.766 tors. eta vs tors. theta energy: -48.341 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -581.817715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.817715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.010399 (E_RNA) where: Base-Base interactions energy: -423.361 where: short stacking energy: -162.454 Base-Backbone interact. energy: -0.011 local terms energy: -158.638871 where: bonds (distance) C4'-P energy: -31.183 bonds (distance) P-C4' energy: -28.862 flat angles C4'-P-C4' energy: -27.198 flat angles P-C4'-P energy: -21.317 tors. eta vs tors. theta energy: -50.080 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -568.261377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.261377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.588932 (E_RNA) where: Base-Base interactions energy: -410.527 where: short stacking energy: -157.076 Base-Backbone interact. energy: -0.242 local terms energy: -157.819995 where: bonds (distance) C4'-P energy: -26.187 bonds (distance) P-C4' energy: -28.668 flat angles C4'-P-C4' energy: -31.331 flat angles P-C4'-P energy: -22.247 tors. eta vs tors. theta energy: -49.388 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: 10 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -569.913485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.913485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.168649 (E_RNA) where: Base-Base interactions energy: -413.470 where: short stacking energy: -157.551 Base-Backbone interact. energy: -0.000 local terms energy: -156.698094 where: bonds (distance) C4'-P energy: -27.320 bonds (distance) P-C4' energy: -24.136 flat angles C4'-P-C4' energy: -31.410 flat angles P-C4'-P energy: -24.250 tors. eta vs tors. theta energy: -49.582 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: 6, replica: 4 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -559.881629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.881629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.393743 (E_RNA) where: Base-Base interactions energy: -405.611 where: short stacking energy: -155.472 Base-Backbone interact. energy: 0.324 local terms energy: -156.189700 where: bonds (distance) C4'-P energy: -27.583 bonds (distance) P-C4' energy: -31.567 flat angles C4'-P-C4' energy: -30.166 flat angles P-C4'-P energy: -17.911 tors. eta vs tors. theta energy: -48.962 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.083 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -543.541357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.541357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.802826 (E_RNA) where: Base-Base interactions energy: -390.016 where: short stacking energy: -139.478 Base-Backbone interact. energy: -0.295 local terms energy: -153.577520 where: bonds (distance) C4'-P energy: -26.853 bonds (distance) P-C4' energy: -27.100 flat angles C4'-P-C4' energy: -29.708 flat angles P-C4'-P energy: -20.963 tors. eta vs tors. theta energy: -48.954 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -552.900352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.900352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.600843 (E_RNA) where: Base-Base interactions energy: -403.515 where: short stacking energy: -153.223 Base-Backbone interact. energy: -0.411 local terms energy: -149.674762 where: bonds (distance) C4'-P energy: -28.465 bonds (distance) P-C4' energy: -22.027 flat angles C4'-P-C4' energy: -28.314 flat angles P-C4'-P energy: -22.603 tors. eta vs tors. theta energy: -48.265 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -537.485771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.485771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.029964 (E_RNA) where: Base-Base interactions energy: -399.212 where: short stacking energy: -151.149 Base-Backbone interact. energy: -0.122 local terms energy: -138.695676 where: bonds (distance) C4'-P energy: -21.721 bonds (distance) P-C4' energy: -17.355 flat angles C4'-P-C4' energy: -27.113 flat angles P-C4'-P energy: -20.709 tors. eta vs tors. theta energy: -51.797 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -508.967103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.967103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.193278 (E_RNA) where: Base-Base interactions energy: -370.985 where: short stacking energy: -139.112 Base-Backbone interact. energy: -0.037 local terms energy: -138.778624 where: bonds (distance) C4'-P energy: -21.481 bonds (distance) P-C4' energy: -26.382 flat angles C4'-P-C4' energy: -25.219 flat angles P-C4'-P energy: -19.527 tors. eta vs tors. theta energy: -46.169 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.607 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -594.747816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.747816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.016690 (E_RNA) where: Base-Base interactions energy: -427.353 where: short stacking energy: -170.128 Base-Backbone interact. energy: -0.001 local terms energy: -167.662623 where: bonds (distance) C4'-P energy: -24.390 bonds (distance) P-C4' energy: -27.249 flat angles C4'-P-C4' energy: -36.051 flat angles P-C4'-P energy: -29.345 tors. eta vs tors. theta energy: -50.628 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: 6 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -573.727010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.727010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.178139 (E_RNA) where: Base-Base interactions energy: -413.078 where: short stacking energy: -157.556 Base-Backbone interact. energy: -0.002 local terms energy: -161.141262 where: bonds (distance) C4'-P energy: -30.366 bonds (distance) P-C4' energy: -27.664 flat angles C4'-P-C4' energy: -29.042 flat angles P-C4'-P energy: -24.808 tors. eta vs tors. theta energy: -49.261 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -582.498306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.498306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.758344 (E_RNA) where: Base-Base interactions energy: -424.258 where: short stacking energy: -164.763 Base-Backbone interact. energy: -0.006 local terms energy: -158.494272 where: bonds (distance) C4'-P energy: -30.330 bonds (distance) P-C4' energy: -27.556 flat angles C4'-P-C4' energy: -30.181 flat angles P-C4'-P energy: -18.864 tors. eta vs tors. theta energy: -51.564 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: 370 Temperature: 1.050000 Total energy: -579.388859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.388859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.711119 (E_RNA) where: Base-Base interactions energy: -415.948 where: short stacking energy: -158.958 Base-Backbone interact. energy: -0.122 local terms energy: -163.641643 where: bonds (distance) C4'-P energy: -31.028 bonds (distance) P-C4' energy: -28.796 flat angles C4'-P-C4' energy: -31.579 flat angles P-C4'-P energy: -23.467 tors. eta vs tors. theta energy: -48.771 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: 5, replica: 4 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -568.232911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.232911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.351160 (E_RNA) where: Base-Base interactions energy: -416.118 where: short stacking energy: -155.618 Base-Backbone interact. energy: -0.001 local terms energy: -152.232222 where: bonds (distance) C4'-P energy: -21.435 bonds (distance) P-C4' energy: -29.742 flat angles C4'-P-C4' energy: -29.336 flat angles P-C4'-P energy: -22.829 tors. eta vs tors. theta energy: -48.890 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: 10 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -562.636559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.636559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.231319 (E_RNA) where: Base-Base interactions energy: -407.917 where: short stacking energy: -156.822 Base-Backbone interact. energy: -0.239 local terms energy: -155.712710 where: bonds (distance) C4'-P energy: -25.709 bonds (distance) P-C4' energy: -25.113 flat angles C4'-P-C4' energy: -30.543 flat angles P-C4'-P energy: -23.118 tors. eta vs tors. theta energy: -51.230 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.638 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -541.924920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.924920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.187315 (E_RNA) where: Base-Base interactions energy: -406.027 where: short stacking energy: -147.537 Base-Backbone interact. energy: -0.043 local terms energy: -136.334942 where: bonds (distance) C4'-P energy: -18.463 bonds (distance) P-C4' energy: -23.750 flat angles C4'-P-C4' energy: -31.102 flat angles P-C4'-P energy: -17.274 tors. eta vs tors. theta energy: -45.745 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.218 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -539.796854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.796854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.582851 (E_RNA) where: Base-Base interactions energy: -393.860 where: short stacking energy: -151.580 Base-Backbone interact. energy: -0.030 local terms energy: -146.731094 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -26.540 flat angles C4'-P-C4' energy: -24.478 flat angles P-C4'-P energy: -22.595 tors. eta vs tors. theta energy: -49.902 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -535.818238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.818238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.210898 (E_RNA) where: Base-Base interactions energy: -401.427 where: short stacking energy: -151.799 Base-Backbone interact. energy: 0.333 local terms energy: -135.116967 where: bonds (distance) C4'-P energy: -20.990 bonds (distance) P-C4' energy: -23.219 flat angles C4'-P-C4' energy: -25.153 flat angles P-C4'-P energy: -17.516 tors. eta vs tors. theta energy: -48.239 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: 10, replica: 2 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -510.498984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.498984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.839387 (E_RNA) where: Base-Base interactions energy: -374.028 where: short stacking energy: -140.813 Base-Backbone interact. energy: -0.027 local terms energy: -137.036773 where: bonds (distance) C4'-P energy: -19.461 bonds (distance) P-C4' energy: -27.182 flat angles C4'-P-C4' energy: -27.853 flat angles P-C4'-P energy: -17.824 tors. eta vs tors. theta energy: -44.716 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -594.905139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.905139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.988975 (E_RNA) where: Base-Base interactions energy: -433.317 where: short stacking energy: -169.027 Base-Backbone interact. energy: -0.001 local terms energy: -161.670392 where: bonds (distance) C4'-P energy: -25.123 bonds (distance) P-C4' energy: -28.142 flat angles C4'-P-C4' energy: -31.274 flat angles P-C4'-P energy: -25.667 tors. eta vs tors. theta energy: -51.464 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: 9 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -583.151657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.151657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.263354 (E_RNA) where: Base-Base interactions energy: -420.608 where: short stacking energy: -156.913 Base-Backbone interact. energy: -0.003 local terms energy: -162.652656 where: bonds (distance) C4'-P energy: -27.269 bonds (distance) P-C4' energy: -28.909 flat angles C4'-P-C4' energy: -34.217 flat angles P-C4'-P energy: -21.914 tors. eta vs tors. theta energy: -50.343 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -569.218371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.218371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.535194 (E_RNA) where: Base-Base interactions energy: -418.706 where: short stacking energy: -156.514 Base-Backbone interact. energy: -0.043 local terms energy: -150.785671 where: bonds (distance) C4'-P energy: -28.988 bonds (distance) P-C4' energy: -22.328 flat angles C4'-P-C4' energy: -25.769 flat angles P-C4'-P energy: -24.059 tors. eta vs tors. theta energy: -49.641 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: 4 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -575.203780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.203780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.467976 (E_RNA) where: Base-Base interactions energy: -417.083 where: short stacking energy: -158.325 Base-Backbone interact. energy: -0.001 local terms energy: -158.383857 where: bonds (distance) C4'-P energy: -23.987 bonds (distance) P-C4' energy: -28.201 flat angles C4'-P-C4' energy: -30.132 flat angles P-C4'-P energy: -24.658 tors. eta vs tors. theta energy: -51.406 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: 1 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -557.762089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.762089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.283214 (E_RNA) where: Base-Base interactions energy: -412.900 where: short stacking energy: -159.820 Base-Backbone interact. energy: -0.002 local terms energy: -145.381530 where: bonds (distance) C4'-P energy: -19.194 bonds (distance) P-C4' energy: -29.413 flat angles C4'-P-C4' energy: -26.222 flat angles P-C4'-P energy: -20.214 tors. eta vs tors. theta energy: -50.339 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: 6, replica: 8 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -543.748054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.748054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.167122 (E_RNA) where: Base-Base interactions energy: -413.574 where: short stacking energy: -156.670 Base-Backbone interact. energy: -0.036 local terms energy: -131.386705 where: bonds (distance) C4'-P energy: -19.363 bonds (distance) P-C4' energy: -22.513 flat angles C4'-P-C4' energy: -26.594 flat angles P-C4'-P energy: -15.214 tors. eta vs tors. theta energy: -47.702 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.830 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -552.140661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.140661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.404472 (E_RNA) where: Base-Base interactions energy: -403.204 where: short stacking energy: -153.345 Base-Backbone interact. energy: -0.001 local terms energy: -149.199360 where: bonds (distance) C4'-P energy: -24.649 bonds (distance) P-C4' energy: -23.046 flat angles C4'-P-C4' energy: -31.010 flat angles P-C4'-P energy: -20.933 tors. eta vs tors. theta energy: -49.562 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: 7 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -541.208424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.208424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.412097 (E_RNA) where: Base-Base interactions energy: -392.398 where: short stacking energy: -151.274 Base-Backbone interact. energy: 0.273 local terms energy: -149.287494 where: bonds (distance) C4'-P energy: -22.308 bonds (distance) P-C4' energy: -21.579 flat angles C4'-P-C4' energy: -29.527 flat angles P-C4'-P energy: -24.929 tors. eta vs tors. theta energy: -50.945 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: 9, replica: 5 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -540.851636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.851636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.150894 (E_RNA) where: Base-Base interactions energy: -402.694 where: short stacking energy: -151.341 Base-Backbone interact. energy: -0.013 local terms energy: -138.444001 where: bonds (distance) C4'-P energy: -25.086 bonds (distance) P-C4' energy: -26.156 flat angles C4'-P-C4' energy: -20.651 flat angles P-C4'-P energy: -17.058 tors. eta vs tors. theta energy: -49.493 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: 10, replica: 2 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -513.859579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.859579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.186911 (E_RNA) where: Base-Base interactions energy: -387.885 where: short stacking energy: -142.082 Base-Backbone interact. energy: -0.004 local terms energy: -126.297647 where: bonds (distance) C4'-P energy: -21.040 bonds (distance) P-C4' energy: -14.465 flat angles C4'-P-C4' energy: -25.014 flat angles P-C4'-P energy: -17.884 tors. eta vs tors. theta energy: -47.894 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: 1, replica: 9 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -599.866489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.866489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.016161 (E_RNA) where: Base-Base interactions energy: -432.711 where: short stacking energy: -166.009 Base-Backbone interact. energy: -0.001 local terms energy: -167.303698 where: bonds (distance) C4'-P energy: -26.732 bonds (distance) P-C4' energy: -30.739 flat angles C4'-P-C4' energy: -33.718 flat angles P-C4'-P energy: -23.701 tors. eta vs tors. theta energy: -52.413 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: 3 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -584.971923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.971923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.213923 (E_RNA) where: Base-Base interactions energy: -422.167 where: short stacking energy: -159.641 Base-Backbone interact. energy: -0.000 local terms energy: -163.046584 where: bonds (distance) C4'-P energy: -27.987 bonds (distance) P-C4' energy: -32.221 flat angles C4'-P-C4' energy: -31.008 flat angles P-C4'-P energy: -20.382 tors. eta vs tors. theta energy: -51.450 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: 372 Temperature: 1.000000 Total energy: -576.951477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.951477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.007658 (E_RNA) where: Base-Base interactions energy: -423.105 where: short stacking energy: -161.868 Base-Backbone interact. energy: -0.001 local terms energy: -153.901709 where: bonds (distance) C4'-P energy: -24.855 bonds (distance) P-C4' energy: -28.296 flat angles C4'-P-C4' energy: -27.182 flat angles P-C4'-P energy: -20.930 tors. eta vs tors. theta energy: -52.639 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: 372 Temperature: 1.050000 Total energy: -573.515512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.515512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.775510 (E_RNA) where: Base-Base interactions energy: -425.188 where: short stacking energy: -158.944 Base-Backbone interact. energy: -0.001 local terms energy: -148.598595 where: bonds (distance) C4'-P energy: -17.799 bonds (distance) P-C4' energy: -26.044 flat angles C4'-P-C4' energy: -27.227 flat angles P-C4'-P energy: -26.816 tors. eta vs tors. theta energy: -50.712 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -550.055187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.055187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.553232 (E_RNA) where: Base-Base interactions energy: -410.205 where: short stacking energy: -156.449 Base-Backbone interact. energy: -0.009 local terms energy: -140.407068 where: bonds (distance) C4'-P energy: -26.459 bonds (distance) P-C4' energy: -13.003 flat angles C4'-P-C4' energy: -31.143 flat angles P-C4'-P energy: -19.653 tors. eta vs tors. theta energy: -50.149 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -555.453636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.453636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.557981 (E_RNA) where: Base-Base interactions energy: -416.951 where: short stacking energy: -160.080 Base-Backbone interact. energy: -0.033 local terms energy: -138.573887 where: bonds (distance) C4'-P energy: -21.951 bonds (distance) P-C4' energy: -21.990 flat angles C4'-P-C4' energy: -23.451 flat angles P-C4'-P energy: -20.951 tors. eta vs tors. theta energy: -50.231 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -563.939516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.939516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.629244 (E_RNA) where: Base-Base interactions energy: -407.100 where: short stacking energy: -155.988 Base-Backbone interact. energy: -0.001 local terms energy: -157.528913 where: bonds (distance) C4'-P energy: -30.536 bonds (distance) P-C4' energy: -20.102 flat angles C4'-P-C4' energy: -32.692 flat angles P-C4'-P energy: -22.686 tors. eta vs tors. theta energy: -51.513 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -542.442622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.442622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.813448 (E_RNA) where: Base-Base interactions energy: -395.284 where: short stacking energy: -152.521 Base-Backbone interact. energy: -0.002 local terms energy: -147.527971 where: bonds (distance) C4'-P energy: -28.661 bonds (distance) P-C4' energy: -23.387 flat angles C4'-P-C4' energy: -27.435 flat angles P-C4'-P energy: -17.959 tors. eta vs tors. theta energy: -50.085 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -531.857646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.857646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.876728 (E_RNA) where: Base-Base interactions energy: -381.772 where: short stacking energy: -143.084 Base-Backbone interact. energy: -0.008 local terms energy: -151.097523 where: bonds (distance) C4'-P energy: -23.149 bonds (distance) P-C4' energy: -26.487 flat angles C4'-P-C4' energy: -28.023 flat angles P-C4'-P energy: -24.037 tors. eta vs tors. theta energy: -49.402 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -523.605873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.605873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.201490 (E_RNA) where: Base-Base interactions energy: -393.098 where: short stacking energy: -136.496 Base-Backbone interact. energy: -0.044 local terms energy: -131.060165 where: bonds (distance) C4'-P energy: -25.120 bonds (distance) P-C4' energy: -17.095 flat angles C4'-P-C4' energy: -25.761 flat angles P-C4'-P energy: -15.887 tors. eta vs tors. theta energy: -47.198 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: 9 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -591.592990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.592990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.744843 (E_RNA) where: Base-Base interactions energy: -425.870 where: short stacking energy: -164.064 Base-Backbone interact. energy: -0.004 local terms energy: -165.870469 where: bonds (distance) C4'-P energy: -28.025 bonds (distance) P-C4' energy: -25.596 flat angles C4'-P-C4' energy: -35.489 flat angles P-C4'-P energy: -25.235 tors. eta vs tors. theta energy: -51.525 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: 373 Temperature: 0.950000 Total energy: -580.435441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.435441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.661541 (E_RNA) where: Base-Base interactions energy: -418.764 where: short stacking energy: -162.121 Base-Backbone interact. energy: -0.008 local terms energy: -161.889113 where: bonds (distance) C4'-P energy: -22.998 bonds (distance) P-C4' energy: -31.407 flat angles C4'-P-C4' energy: -32.646 flat angles P-C4'-P energy: -26.236 tors. eta vs tors. theta energy: -48.603 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: 3 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -579.391943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.391943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.767336 (E_RNA) where: Base-Base interactions energy: -422.599 where: short stacking energy: -162.066 Base-Backbone interact. energy: -0.000 local terms energy: -157.167563 where: bonds (distance) C4'-P energy: -30.713 bonds (distance) P-C4' energy: -24.665 flat angles C4'-P-C4' energy: -31.558 flat angles P-C4'-P energy: -22.474 tors. eta vs tors. theta energy: -47.758 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: 373 Temperature: 1.050000 Total energy: -575.700188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.700188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.029304 (E_RNA) where: Base-Base interactions energy: -411.173 where: short stacking energy: -157.042 Base-Backbone interact. energy: 1.651 local terms energy: -166.507080 where: bonds (distance) C4'-P energy: -27.053 bonds (distance) P-C4' energy: -32.012 flat angles C4'-P-C4' energy: -30.759 flat angles P-C4'-P energy: -25.315 tors. eta vs tors. theta energy: -51.368 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: 5, replica: 8 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -555.030864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.030864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.213544 (E_RNA) where: Base-Base interactions energy: -401.879 where: short stacking energy: -153.257 Base-Backbone interact. energy: -0.001 local terms energy: -154.576622 where: bonds (distance) C4'-P energy: -27.567 bonds (distance) P-C4' energy: -24.611 flat angles C4'-P-C4' energy: -28.774 flat angles P-C4'-P energy: -24.703 tors. eta vs tors. theta energy: -48.921 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.243 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -556.733308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.733308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.203567 (E_RNA) where: Base-Base interactions energy: -401.894 where: short stacking energy: -151.282 Base-Backbone interact. energy: -0.076 local terms energy: -155.233940 where: bonds (distance) C4'-P energy: -23.238 bonds (distance) P-C4' energy: -28.087 flat angles C4'-P-C4' energy: -32.464 flat angles P-C4'-P energy: -24.193 tors. eta vs tors. theta energy: -47.252 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: 10 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -547.741479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.741479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.450073 (E_RNA) where: Base-Base interactions energy: -403.505 where: short stacking energy: -153.423 Base-Backbone interact. energy: -0.001 local terms energy: -144.944447 where: bonds (distance) C4'-P energy: -26.697 bonds (distance) P-C4' energy: -22.335 flat angles C4'-P-C4' energy: -28.758 flat angles P-C4'-P energy: -18.852 tors. eta vs tors. theta energy: -48.303 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -542.237797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.237797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.335157 (E_RNA) where: Base-Base interactions energy: -404.485 where: short stacking energy: -151.329 Base-Backbone interact. energy: -0.001 local terms energy: -138.280870 where: bonds (distance) C4'-P energy: -20.904 bonds (distance) P-C4' energy: -21.663 flat angles C4'-P-C4' energy: -27.496 flat angles P-C4'-P energy: -18.187 tors. eta vs tors. theta energy: -50.032 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.432 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -535.023359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.023359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.881432 (E_RNA) where: Base-Base interactions energy: -393.322 where: short stacking energy: -150.150 Base-Backbone interact. energy: -0.245 local terms energy: -142.581598 where: bonds (distance) C4'-P energy: -27.644 bonds (distance) P-C4' energy: -25.054 flat angles C4'-P-C4' energy: -28.265 flat angles P-C4'-P energy: -15.641 tors. eta vs tors. theta energy: -45.978 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -513.152737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.152737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.298643 (E_RNA) where: Base-Base interactions energy: -388.653 where: short stacking energy: -140.011 Base-Backbone interact. energy: -0.286 local terms energy: -124.359511 where: bonds (distance) C4'-P energy: -14.830 bonds (distance) P-C4' energy: -19.431 flat angles C4'-P-C4' energy: -26.072 flat angles P-C4'-P energy: -20.438 tors. eta vs tors. theta energy: -43.589 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: 1, replica: 6 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -593.887008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.887008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.086274 (E_RNA) where: Base-Base interactions energy: -432.425 where: short stacking energy: -165.336 Base-Backbone interact. energy: -0.004 local terms energy: -161.657261 where: bonds (distance) C4'-P energy: -30.763 bonds (distance) P-C4' energy: -29.296 flat angles C4'-P-C4' energy: -29.703 flat angles P-C4'-P energy: -20.371 tors. eta vs tors. theta energy: -51.524 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: 9 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -586.006885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.006885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.307770 (E_RNA) where: Base-Base interactions energy: -419.840 where: short stacking energy: -157.546 Base-Backbone interact. energy: -0.004 local terms energy: -166.464312 where: bonds (distance) C4'-P energy: -33.285 bonds (distance) P-C4' energy: -25.320 flat angles C4'-P-C4' energy: -30.513 flat angles P-C4'-P energy: -25.157 tors. eta vs tors. theta energy: -52.189 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: 3, replica: 4 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -587.547466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.547466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.922539 (E_RNA) where: Base-Base interactions energy: -422.669 where: short stacking energy: -164.913 Base-Backbone interact. energy: -0.214 local terms energy: -165.040182 where: bonds (distance) C4'-P energy: -27.378 bonds (distance) P-C4' energy: -26.738 flat angles C4'-P-C4' energy: -33.584 flat angles P-C4'-P energy: -25.415 tors. eta vs tors. theta energy: -51.925 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: 3 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -574.213821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.213821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.563344 (E_RNA) where: Base-Base interactions energy: -413.841 where: short stacking energy: -162.433 Base-Backbone interact. energy: -0.000 local terms energy: -160.721981 where: bonds (distance) C4'-P energy: -20.935 bonds (distance) P-C4' energy: -28.548 flat angles C4'-P-C4' energy: -34.187 flat angles P-C4'-P energy: -25.399 tors. eta vs tors. theta energy: -51.652 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: 8 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -553.645758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.645758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.052308 (E_RNA) where: Base-Base interactions energy: -408.526 where: short stacking energy: -152.871 Base-Backbone interact. energy: -0.022 local terms energy: -145.504807 where: bonds (distance) C4'-P energy: -21.826 bonds (distance) P-C4' energy: -20.922 flat angles C4'-P-C4' energy: -26.757 flat angles P-C4'-P energy: -24.789 tors. eta vs tors. theta energy: -51.211 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: 1 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -553.482695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.482695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.884315 (E_RNA) where: Base-Base interactions energy: -403.441 where: short stacking energy: -154.625 Base-Backbone interact. energy: -0.006 local terms energy: -150.437264 where: bonds (distance) C4'-P energy: -24.369 bonds (distance) P-C4' energy: -26.766 flat angles C4'-P-C4' energy: -30.165 flat angles P-C4'-P energy: -18.516 tors. eta vs tors. theta energy: -50.621 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: 5 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -551.314613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.314613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.841250 (E_RNA) where: Base-Base interactions energy: -407.526 where: short stacking energy: -161.140 Base-Backbone interact. energy: -0.000 local terms energy: -144.314814 where: bonds (distance) C4'-P energy: -27.650 bonds (distance) P-C4' energy: -21.118 flat angles C4'-P-C4' energy: -28.285 flat angles P-C4'-P energy: -19.594 tors. eta vs tors. theta energy: -47.668 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -546.322153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.322153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.471746 (E_RNA) where: Base-Base interactions energy: -407.618 where: short stacking energy: -158.854 Base-Backbone interact. energy: -0.067 local terms energy: -139.273870 where: bonds (distance) C4'-P energy: -24.819 bonds (distance) P-C4' energy: -21.255 flat angles C4'-P-C4' energy: -26.525 flat angles P-C4'-P energy: -15.891 tors. eta vs tors. theta energy: -50.784 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.487 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -544.394473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.394473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.873764 (E_RNA) where: Base-Base interactions energy: -391.182 where: short stacking energy: -146.355 Base-Backbone interact. energy: -0.122 local terms energy: -153.570097 where: bonds (distance) C4'-P energy: -32.850 bonds (distance) P-C4' energy: -19.256 flat angles C4'-P-C4' energy: -31.882 flat angles P-C4'-P energy: -19.485 tors. eta vs tors. theta energy: -50.097 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: 10, replica: 7 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -520.847678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.847678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.573863 (E_RNA) where: Base-Base interactions energy: -395.101 where: short stacking energy: -152.183 Base-Backbone interact. energy: -0.012 local terms energy: -126.461022 where: bonds (distance) C4'-P energy: -20.737 bonds (distance) P-C4' energy: -16.501 flat angles C4'-P-C4' energy: -27.386 flat angles P-C4'-P energy: -14.259 tors. eta vs tors. theta energy: -47.579 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: 1, replica: 6 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -592.013055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.013055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.285226 (E_RNA) where: Base-Base interactions energy: -421.401 where: short stacking energy: -158.853 Base-Backbone interact. energy: -0.000 local terms energy: -170.883543 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -31.900 flat angles C4'-P-C4' energy: -35.458 flat angles P-C4'-P energy: -26.822 tors. eta vs tors. theta energy: -51.180 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -585.080143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.080143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.597202 (E_RNA) where: Base-Base interactions energy: -426.605 where: short stacking energy: -165.735 Base-Backbone interact. energy: 1.041 local terms energy: -161.120076 where: bonds (distance) C4'-P energy: -27.415 bonds (distance) P-C4' energy: -22.618 flat angles C4'-P-C4' energy: -33.190 flat angles P-C4'-P energy: -26.080 tors. eta vs tors. theta energy: -51.817 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.087 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -566.127515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.127515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.484571 (E_RNA) where: Base-Base interactions energy: -413.050 where: short stacking energy: -153.572 Base-Backbone interact. energy: -0.109 local terms energy: -153.325404 where: bonds (distance) C4'-P energy: -26.700 bonds (distance) P-C4' energy: -24.700 flat angles C4'-P-C4' energy: -32.927 flat angles P-C4'-P energy: -19.346 tors. eta vs tors. theta energy: -49.653 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: 3 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -561.496061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.496061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.801299 (E_RNA) where: Base-Base interactions energy: -408.923 where: short stacking energy: -158.908 Base-Backbone interact. energy: -0.002 local terms energy: -152.876272 where: bonds (distance) C4'-P energy: -24.110 bonds (distance) P-C4' energy: -19.972 flat angles C4'-P-C4' energy: -34.350 flat angles P-C4'-P energy: -25.192 tors. eta vs tors. theta energy: -49.253 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: 8 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -546.054430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.054430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.288687 (E_RNA) where: Base-Base interactions energy: -404.877 where: short stacking energy: -153.527 Base-Backbone interact. energy: -0.010 local terms energy: -142.647066 where: bonds (distance) C4'-P energy: -24.652 bonds (distance) P-C4' energy: -23.451 flat angles C4'-P-C4' energy: -24.865 flat angles P-C4'-P energy: -19.484 tors. eta vs tors. theta energy: -50.195 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.245 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -547.754564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.754564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.179924 (E_RNA) where: Base-Base interactions energy: -410.109 where: short stacking energy: -161.026 Base-Backbone interact. energy: -0.242 local terms energy: -137.852566 where: bonds (distance) C4'-P energy: -22.224 bonds (distance) P-C4' energy: -19.738 flat angles C4'-P-C4' energy: -28.315 flat angles P-C4'-P energy: -18.915 tors. eta vs tors. theta energy: -48.661 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -549.608388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.608388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.020919 (E_RNA) where: Base-Base interactions energy: -405.891 where: short stacking energy: -154.104 Base-Backbone interact. energy: -0.002 local terms energy: -144.128215 where: bonds (distance) C4'-P energy: -29.240 bonds (distance) P-C4' energy: -22.274 flat angles C4'-P-C4' energy: -27.071 flat angles P-C4'-P energy: -18.176 tors. eta vs tors. theta energy: -47.367 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -543.990676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.990676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.261733 (E_RNA) where: Base-Base interactions energy: -403.523 where: short stacking energy: -150.852 Base-Backbone interact. energy: -0.139 local terms energy: -140.599804 where: bonds (distance) C4'-P energy: -22.100 bonds (distance) P-C4' energy: -28.725 flat angles C4'-P-C4' energy: -29.437 flat angles P-C4'-P energy: -14.906 tors. eta vs tors. theta energy: -45.431 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -523.498104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.498104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.764737 (E_RNA) where: Base-Base interactions energy: -384.755 where: short stacking energy: -149.216 Base-Backbone interact. energy: -0.003 local terms energy: -140.006581 where: bonds (distance) C4'-P energy: -23.764 bonds (distance) P-C4' energy: -21.782 flat angles C4'-P-C4' energy: -31.063 flat angles P-C4'-P energy: -16.298 tors. eta vs tors. theta energy: -47.100 Dist. restrs. and SS energy: 1.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -534.721729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.721729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.199215 (E_RNA) where: Base-Base interactions energy: -387.681 where: short stacking energy: -142.619 Base-Backbone interact. energy: 0.642 local terms energy: -148.160548 where: bonds (distance) C4'-P energy: -27.333 bonds (distance) P-C4' energy: -28.032 flat angles C4'-P-C4' energy: -28.946 flat angles P-C4'-P energy: -14.445 tors. eta vs tors. theta energy: -49.405 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -590.463313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.463313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.500034 (E_RNA) where: Base-Base interactions energy: -432.017 where: short stacking energy: -163.301 Base-Backbone interact. energy: -0.124 local terms energy: -159.087115 where: bonds (distance) C4'-P energy: -28.115 bonds (distance) P-C4' energy: -24.238 flat angles C4'-P-C4' energy: -32.690 flat angles P-C4'-P energy: -25.064 tors. eta vs tors. theta energy: -48.979 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.728 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -587.740903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.740903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.074135 (E_RNA) where: Base-Base interactions energy: -415.108 where: short stacking energy: -155.058 Base-Backbone interact. energy: -0.001 local terms energy: -173.088071 where: bonds (distance) C4'-P energy: -34.627 bonds (distance) P-C4' energy: -30.968 flat angles C4'-P-C4' energy: -32.526 flat angles P-C4'-P energy: -24.637 tors. eta vs tors. theta energy: -50.330 Dist. restrs. and SS energy: 0.333 (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: 9 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -571.954187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.954187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.073031 (E_RNA) where: Base-Base interactions energy: -417.024 where: short stacking energy: -159.052 Base-Backbone interact. energy: -0.128 local terms energy: -154.921423 where: bonds (distance) C4'-P energy: -29.145 bonds (distance) P-C4' energy: -23.695 flat angles C4'-P-C4' energy: -28.107 flat angles P-C4'-P energy: -25.412 tors. eta vs tors. theta energy: -48.562 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: 3 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -561.216109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.216109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.618913 (E_RNA) where: Base-Base interactions energy: -411.908 where: short stacking energy: -153.176 Base-Backbone interact. energy: -0.002 local terms energy: -150.001389 where: bonds (distance) C4'-P energy: -21.418 bonds (distance) P-C4' energy: -26.780 flat angles C4'-P-C4' energy: -31.172 flat angles P-C4'-P energy: -24.591 tors. eta vs tors. theta energy: -46.041 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -545.202127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.202127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.786604 (E_RNA) where: Base-Base interactions energy: -396.448 where: short stacking energy: -152.822 Base-Backbone interact. energy: -0.092 local terms energy: -149.246377 where: bonds (distance) C4'-P energy: -28.213 bonds (distance) P-C4' energy: -31.856 flat angles C4'-P-C4' energy: -26.472 flat angles P-C4'-P energy: -15.757 tors. eta vs tors. theta energy: -46.949 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: 6, replica: 5 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -555.526562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.526562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.729834 (E_RNA) where: Base-Base interactions energy: -414.508 where: short stacking energy: -154.743 Base-Backbone interact. energy: -0.004 local terms energy: -141.594833 where: bonds (distance) C4'-P energy: -27.580 bonds (distance) P-C4' energy: -17.636 flat angles C4'-P-C4' energy: -28.167 flat angles P-C4'-P energy: -19.576 tors. eta vs tors. theta energy: -48.636 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.377 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -549.954653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.954653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.450762 (E_RNA) where: Base-Base interactions energy: -398.785 where: short stacking energy: -150.877 Base-Backbone interact. energy: -0.234 local terms energy: -151.431774 where: bonds (distance) C4'-P energy: -25.233 bonds (distance) P-C4' energy: -23.866 flat angles C4'-P-C4' energy: -28.446 flat angles P-C4'-P energy: -22.232 tors. eta vs tors. theta energy: -51.655 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: 2 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -539.123860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.123860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.519817 (E_RNA) where: Base-Base interactions energy: -395.398 where: short stacking energy: -150.309 Base-Backbone interact. energy: -0.049 local terms energy: -144.073154 where: bonds (distance) C4'-P energy: -18.379 bonds (distance) P-C4' energy: -26.954 flat angles C4'-P-C4' energy: -28.928 flat angles P-C4'-P energy: -22.891 tors. eta vs tors. theta energy: -46.920 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: 10 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -533.456218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.456218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.972467 (E_RNA) where: Base-Base interactions energy: -395.178 where: short stacking energy: -151.284 Base-Backbone interact. energy: -0.005 local terms energy: -138.789253 where: bonds (distance) C4'-P energy: -19.504 bonds (distance) P-C4' energy: -25.996 flat angles C4'-P-C4' energy: -32.053 flat angles P-C4'-P energy: -14.356 tors. eta vs tors. theta energy: -46.880 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -531.009931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.009931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.066608 (E_RNA) where: Base-Base interactions energy: -399.747 where: short stacking energy: -144.395 Base-Backbone interact. energy: -0.115 local terms energy: -131.204704 where: bonds (distance) C4'-P energy: -23.156 bonds (distance) P-C4' energy: -15.479 flat angles C4'-P-C4' energy: -22.964 flat angles P-C4'-P energy: -19.215 tors. eta vs tors. theta energy: -50.391 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: 1, replica: 6 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -588.306222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.306222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.535876 (E_RNA) where: Base-Base interactions energy: -427.602 where: short stacking energy: -166.642 Base-Backbone interact. energy: -0.004 local terms energy: -162.631455 where: bonds (distance) C4'-P energy: -30.498 bonds (distance) P-C4' energy: -30.475 flat angles C4'-P-C4' energy: -25.906 flat angles P-C4'-P energy: -24.039 tors. eta vs tors. theta energy: -51.714 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.701 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -579.466647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.466647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.716444 (E_RNA) where: Base-Base interactions energy: -420.753 where: short stacking energy: -158.604 Base-Backbone interact. energy: -0.009 local terms energy: -158.954548 where: bonds (distance) C4'-P energy: -26.170 bonds (distance) P-C4' energy: -27.685 flat angles C4'-P-C4' energy: -34.555 flat angles P-C4'-P energy: -22.886 tors. eta vs tors. theta energy: -47.659 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: 9 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -568.746622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.746622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.801250 (E_RNA) where: Base-Base interactions energy: -412.897 where: short stacking energy: -153.291 Base-Backbone interact. energy: -0.011 local terms energy: -155.893017 where: bonds (distance) C4'-P energy: -25.767 bonds (distance) P-C4' energy: -30.356 flat angles C4'-P-C4' energy: -31.725 flat angles P-C4'-P energy: -19.840 tors. eta vs tors. theta energy: -48.205 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -557.435829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.435829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.638714 (E_RNA) where: Base-Base interactions energy: -402.642 where: short stacking energy: -153.380 Base-Backbone interact. energy: -0.009 local terms energy: -154.987293 where: bonds (distance) C4'-P energy: -28.253 bonds (distance) P-C4' energy: -27.977 flat angles C4'-P-C4' energy: -26.674 flat angles P-C4'-P energy: -22.724 tors. eta vs tors. theta energy: -49.359 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: 3 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -549.151077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.151077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.463824 (E_RNA) where: Base-Base interactions energy: -408.110 where: short stacking energy: -157.968 Base-Backbone interact. energy: 0.291 local terms energy: -141.644272 where: bonds (distance) C4'-P energy: -23.224 bonds (distance) P-C4' energy: -22.066 flat angles C4'-P-C4' energy: -28.082 flat angles P-C4'-P energy: -21.263 tors. eta vs tors. theta energy: -47.010 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: 5 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -557.126817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.126817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.414353 (E_RNA) where: Base-Base interactions energy: -402.763 where: short stacking energy: -158.275 Base-Backbone interact. energy: 1.276 local terms energy: -155.927122 where: bonds (distance) C4'-P energy: -21.576 bonds (distance) P-C4' energy: -22.213 flat angles C4'-P-C4' energy: -33.751 flat angles P-C4'-P energy: -27.683 tors. eta vs tors. theta energy: -50.704 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: 377 Temperature: 1.200000 Total energy: -545.850032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.850032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.290120 (E_RNA) where: Base-Base interactions energy: -409.737 where: short stacking energy: -152.072 Base-Backbone interact. energy: -0.002 local terms energy: -136.550270 where: bonds (distance) C4'-P energy: -18.973 bonds (distance) P-C4' energy: -26.932 flat angles C4'-P-C4' energy: -26.872 flat angles P-C4'-P energy: -15.934 tors. eta vs tors. theta energy: -47.840 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -550.714229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.714229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.011582 (E_RNA) where: Base-Base interactions energy: -412.085 where: short stacking energy: -158.541 Base-Backbone interact. energy: -0.003 local terms energy: -138.924311 where: bonds (distance) C4'-P energy: -15.993 bonds (distance) P-C4' energy: -20.362 flat angles C4'-P-C4' energy: -28.175 flat angles P-C4'-P energy: -23.611 tors. eta vs tors. theta energy: -50.783 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: 10 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -545.633002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.633002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.323308 (E_RNA) where: Base-Base interactions energy: -405.163 where: short stacking energy: -155.956 Base-Backbone interact. energy: -0.026 local terms energy: -141.134901 where: bonds (distance) C4'-P energy: -20.337 bonds (distance) P-C4' energy: -25.830 flat angles C4'-P-C4' energy: -25.987 flat angles P-C4'-P energy: -21.074 tors. eta vs tors. theta energy: -47.907 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -535.089251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.089251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.746775 (E_RNA) where: Base-Base interactions energy: -392.084 where: short stacking energy: -150.960 Base-Backbone interact. energy: -0.272 local terms energy: -144.390365 where: bonds (distance) C4'-P energy: -24.868 bonds (distance) P-C4' energy: -21.744 flat angles C4'-P-C4' energy: -27.646 flat angles P-C4'-P energy: -19.192 tors. eta vs tors. theta energy: -50.940 Dist. restrs. and SS energy: 1.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -593.263551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.263551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.333561 (E_RNA) where: Base-Base interactions energy: -436.332 where: short stacking energy: -168.120 Base-Backbone interact. energy: -0.001 local terms energy: -157.527069 where: bonds (distance) C4'-P energy: -26.351 bonds (distance) P-C4' energy: -24.794 flat angles C4'-P-C4' energy: -32.113 flat angles P-C4'-P energy: -23.352 tors. eta vs tors. theta energy: -50.916 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.526 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -580.220135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.220135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.594976 (E_RNA) where: Base-Base interactions energy: -414.406 where: short stacking energy: -161.848 Base-Backbone interact. energy: -0.217 local terms energy: -166.421550 where: bonds (distance) C4'-P energy: -26.052 bonds (distance) P-C4' energy: -29.570 flat angles C4'-P-C4' energy: -33.094 flat angles P-C4'-P energy: -29.341 tors. eta vs tors. theta energy: -48.364 Dist. restrs. and SS energy: 0.375 (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: 8 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -577.884542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.884542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.053261 (E_RNA) where: Base-Base interactions energy: -422.307 where: short stacking energy: -160.490 Base-Backbone interact. energy: -0.023 local terms energy: -155.957823 where: bonds (distance) C4'-P energy: -29.236 bonds (distance) P-C4' energy: -25.931 flat angles C4'-P-C4' energy: -27.298 flat angles P-C4'-P energy: -24.648 tors. eta vs tors. theta energy: -48.845 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.235 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -564.192277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.192277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.861892 (E_RNA) where: Base-Base interactions energy: -405.502 where: short stacking energy: -158.079 Base-Backbone interact. energy: -0.003 local terms energy: -159.356560 where: bonds (distance) C4'-P energy: -25.504 bonds (distance) P-C4' energy: -27.659 flat angles C4'-P-C4' energy: -32.572 flat angles P-C4'-P energy: -23.100 tors. eta vs tors. theta energy: -50.521 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -566.873406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.873406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.948035 (E_RNA) where: Base-Base interactions energy: -414.522 where: short stacking energy: -153.106 Base-Backbone interact. energy: -0.632 local terms energy: -151.794295 where: bonds (distance) C4'-P energy: -28.137 bonds (distance) P-C4' energy: -24.803 flat angles C4'-P-C4' energy: -28.912 flat angles P-C4'-P energy: -21.290 tors. eta vs tors. theta energy: -48.652 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: 6, replica: 5 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -547.652721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.652721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.898514 (E_RNA) where: Base-Base interactions energy: -414.417 where: short stacking energy: -160.560 Base-Backbone interact. energy: -0.020 local terms energy: -133.461062 where: bonds (distance) C4'-P energy: -11.203 bonds (distance) P-C4' energy: -21.273 flat angles C4'-P-C4' energy: -33.735 flat angles P-C4'-P energy: -17.272 tors. eta vs tors. theta energy: -49.978 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: 7, replica: 2 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -553.181944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.181944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.290255 (E_RNA) where: Base-Base interactions energy: -405.042 where: short stacking energy: -154.789 Base-Backbone interact. energy: -0.009 local terms energy: -148.362823 where: bonds (distance) C4'-P energy: -21.342 bonds (distance) P-C4' energy: -26.954 flat angles C4'-P-C4' energy: -30.645 flat angles P-C4'-P energy: -19.790 tors. eta vs tors. theta energy: -49.633 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -537.549474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.549474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.818224 (E_RNA) where: Base-Base interactions energy: -392.587 where: short stacking energy: -146.340 Base-Backbone interact. energy: -0.044 local terms energy: -145.188043 where: bonds (distance) C4'-P energy: -25.994 bonds (distance) P-C4' energy: -24.681 flat angles C4'-P-C4' energy: -27.292 flat angles P-C4'-P energy: -21.081 tors. eta vs tors. theta energy: -46.139 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -532.053434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.053434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.163874 (E_RNA) where: Base-Base interactions energy: -401.543 where: short stacking energy: -145.163 Base-Backbone interact. energy: -0.163 local terms energy: -130.457885 where: bonds (distance) C4'-P energy: -13.141 bonds (distance) P-C4' energy: -16.852 flat angles C4'-P-C4' energy: -30.164 flat angles P-C4'-P energy: -20.524 tors. eta vs tors. theta energy: -49.777 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -505.606187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.606187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.552003 (E_RNA) where: Base-Base interactions energy: -373.079 where: short stacking energy: -133.707 Base-Backbone interact. energy: -0.128 local terms energy: -133.492522 where: bonds (distance) C4'-P energy: -19.372 bonds (distance) P-C4' energy: -26.355 flat angles C4'-P-C4' energy: -23.661 flat angles P-C4'-P energy: -18.045 tors. eta vs tors. theta energy: -46.060 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -584.660370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.660370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.989894 (E_RNA) where: Base-Base interactions energy: -426.614 where: short stacking energy: -159.567 Base-Backbone interact. energy: -0.002 local terms energy: -158.373777 where: bonds (distance) C4'-P energy: -31.140 bonds (distance) P-C4' energy: -22.035 flat angles C4'-P-C4' energy: -30.442 flat angles P-C4'-P energy: -25.509 tors. eta vs tors. theta energy: -49.247 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: 2, replica: 8 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -577.934950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.934950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.203207 (E_RNA) where: Base-Base interactions energy: -421.180 where: short stacking energy: -161.069 Base-Backbone interact. energy: -0.017 local terms energy: -157.647449 where: bonds (distance) C4'-P energy: -25.445 bonds (distance) P-C4' energy: -26.293 flat angles C4'-P-C4' energy: -30.834 flat angles P-C4'-P energy: -23.111 tors. eta vs tors. theta energy: -51.964 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.641 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -568.072205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.072205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.403044 (E_RNA) where: Base-Base interactions energy: -412.251 where: short stacking energy: -156.843 Base-Backbone interact. energy: -0.306 local terms energy: -158.332748 where: bonds (distance) C4'-P energy: -30.740 bonds (distance) P-C4' energy: -26.852 flat angles C4'-P-C4' energy: -32.821 flat angles P-C4'-P energy: -23.046 tors. eta vs tors. theta energy: -44.874 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.487 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -583.557725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.557725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.781717 (E_RNA) where: Base-Base interactions energy: -427.466 where: short stacking energy: -159.295 Base-Backbone interact. energy: -0.299 local terms energy: -156.017039 where: bonds (distance) C4'-P energy: -25.789 bonds (distance) P-C4' energy: -32.417 flat angles C4'-P-C4' energy: -29.338 flat angles P-C4'-P energy: -20.450 tors. eta vs tors. theta energy: -48.024 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -550.161306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.161306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.495648 (E_RNA) where: Base-Base interactions energy: -407.752 where: short stacking energy: -151.752 Base-Backbone interact. energy: -0.008 local terms energy: -142.735326 where: bonds (distance) C4'-P energy: -22.922 bonds (distance) P-C4' energy: -24.357 flat angles C4'-P-C4' energy: -24.114 flat angles P-C4'-P energy: -23.874 tors. eta vs tors. theta energy: -47.470 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: 5 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -565.276115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.276115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.467232 (E_RNA) where: Base-Base interactions energy: -409.645 where: short stacking energy: -156.663 Base-Backbone interact. energy: -0.059 local terms energy: -159.196397 where: bonds (distance) C4'-P energy: -25.178 bonds (distance) P-C4' energy: -28.294 flat angles C4'-P-C4' energy: -32.460 flat angles P-C4'-P energy: -21.209 tors. eta vs tors. theta energy: -52.054 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.433 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -545.709248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.709248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.324994 (E_RNA) where: Base-Base interactions energy: -400.606 where: short stacking energy: -154.548 Base-Backbone interact. energy: 0.128 local terms energy: -145.847053 where: bonds (distance) C4'-P energy: -23.280 bonds (distance) P-C4' energy: -26.490 flat angles C4'-P-C4' energy: -26.019 flat angles P-C4'-P energy: -22.102 tors. eta vs tors. theta energy: -47.956 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -550.248740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.248740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.514120 (E_RNA) where: Base-Base interactions energy: -409.437 where: short stacking energy: -154.233 Base-Backbone interact. energy: -0.003 local terms energy: -141.073600 where: bonds (distance) C4'-P energy: -16.260 bonds (distance) P-C4' energy: -22.836 flat angles C4'-P-C4' energy: -28.313 flat angles P-C4'-P energy: -23.860 tors. eta vs tors. theta energy: -49.804 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: 1 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -525.100813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.100813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.521228 (E_RNA) where: Base-Base interactions energy: -390.002 where: short stacking energy: -147.985 Base-Backbone interact. energy: -0.002 local terms energy: -135.516600 where: bonds (distance) C4'-P energy: -25.146 bonds (distance) P-C4' energy: -18.113 flat angles C4'-P-C4' energy: -26.722 flat angles P-C4'-P energy: -20.504 tors. eta vs tors. theta energy: -45.031 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: 10, replica: 7 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -510.785382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.785382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.957748 (E_RNA) where: Base-Base interactions energy: -380.113 where: short stacking energy: -142.942 Base-Backbone interact. energy: -0.010 local terms energy: -130.834195 where: bonds (distance) C4'-P energy: -24.243 bonds (distance) P-C4' energy: -16.781 flat angles C4'-P-C4' energy: -22.929 flat angles P-C4'-P energy: -18.307 tors. eta vs tors. theta energy: -48.575 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: 6 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -587.521910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.521910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.849242 (E_RNA) where: Base-Base interactions energy: -421.626 where: short stacking energy: -162.903 Base-Backbone interact. energy: -0.003 local terms energy: -166.219973 where: bonds (distance) C4'-P energy: -28.417 bonds (distance) P-C4' energy: -26.801 flat angles C4'-P-C4' energy: -35.129 flat angles P-C4'-P energy: -26.581 tors. eta vs tors. theta energy: -49.293 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: 2, replica: 8 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -576.911744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.911744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.560407 (E_RNA) where: Base-Base interactions energy: -422.228 where: short stacking energy: -160.538 Base-Backbone interact. energy: -0.023 local terms energy: -155.309427 where: bonds (distance) C4'-P energy: -19.446 bonds (distance) P-C4' energy: -28.068 flat angles C4'-P-C4' energy: -30.651 flat angles P-C4'-P energy: -24.934 tors. eta vs tors. theta energy: -52.209 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -580.515457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.515457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.781093 (E_RNA) where: Base-Base interactions energy: -418.820 where: short stacking energy: -159.733 Base-Backbone interact. energy: -0.001 local terms energy: -161.960126 where: bonds (distance) C4'-P energy: -26.762 bonds (distance) P-C4' energy: -26.961 flat angles C4'-P-C4' energy: -32.206 flat angles P-C4'-P energy: -25.175 tors. eta vs tors. theta energy: -50.856 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: 4, replica: 4 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -571.549276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.549276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.741294 (E_RNA) where: Base-Base interactions energy: -419.895 where: short stacking energy: -157.644 Base-Backbone interact. energy: -0.002 local terms energy: -151.844169 where: bonds (distance) C4'-P energy: -25.618 bonds (distance) P-C4' energy: -28.500 flat angles C4'-P-C4' energy: -30.246 flat angles P-C4'-P energy: -21.117 tors. eta vs tors. theta energy: -46.363 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: 380 Temperature: 1.100000 Total energy: -556.194377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.194377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.763589 (E_RNA) where: Base-Base interactions energy: -415.216 where: short stacking energy: -159.470 Base-Backbone interact. energy: -0.368 local terms energy: -141.843670 where: bonds (distance) C4'-P energy: -21.171 bonds (distance) P-C4' energy: -20.392 flat angles C4'-P-C4' energy: -31.345 flat angles P-C4'-P energy: -19.800 tors. eta vs tors. theta energy: -49.136 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.664 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -561.700608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.700608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.882536 (E_RNA) where: Base-Base interactions energy: -407.024 where: short stacking energy: -152.688 Base-Backbone interact. energy: -0.002 local terms energy: -154.856977 where: bonds (distance) C4'-P energy: -24.234 bonds (distance) P-C4' energy: -26.422 flat angles C4'-P-C4' energy: -27.494 flat angles P-C4'-P energy: -24.354 tors. eta vs tors. theta energy: -52.353 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: 7, replica: 2 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -542.431745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.431745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.669785 (E_RNA) where: Base-Base interactions energy: -396.256 where: short stacking energy: -147.470 Base-Backbone interact. energy: -0.005 local terms energy: -146.408316 where: bonds (distance) C4'-P energy: -22.203 bonds (distance) P-C4' energy: -29.214 flat angles C4'-P-C4' energy: -24.707 flat angles P-C4'-P energy: -20.011 tors. eta vs tors. theta energy: -50.273 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: 8, replica: 10 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -539.788505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.788505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.249892 (E_RNA) where: Base-Base interactions energy: -398.929 where: short stacking energy: -147.332 Base-Backbone interact. energy: 0.107 local terms energy: -141.428404 where: bonds (distance) C4'-P energy: -18.738 bonds (distance) P-C4' energy: -28.710 flat angles C4'-P-C4' energy: -25.529 flat angles P-C4'-P energy: -19.854 tors. eta vs tors. theta energy: -48.597 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: 1 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -548.023235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.023235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.172806 (E_RNA) where: Base-Base interactions energy: -396.833 where: short stacking energy: -152.385 Base-Backbone interact. energy: -0.002 local terms energy: -152.337381 where: bonds (distance) C4'-P energy: -26.488 bonds (distance) P-C4' energy: -28.961 flat angles C4'-P-C4' energy: -31.127 flat angles P-C4'-P energy: -16.831 tors. eta vs tors. theta energy: -48.929 Dist. restrs. and SS energy: 1.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -519.516296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.516296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.031747 (E_RNA) where: Base-Base interactions energy: -387.488 where: short stacking energy: -140.993 Base-Backbone interact. energy: -0.025 local terms energy: -132.518771 where: bonds (distance) C4'-P energy: -20.057 bonds (distance) P-C4' energy: -20.303 flat angles C4'-P-C4' energy: -26.413 flat angles P-C4'-P energy: -21.397 tors. eta vs tors. theta energy: -44.349 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: 1, replica: 6 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -589.829193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.829193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.258439 (E_RNA) where: Base-Base interactions energy: -426.667 where: short stacking energy: -162.037 Base-Backbone interact. energy: -0.007 local terms energy: -163.583690 where: bonds (distance) C4'-P energy: -24.930 bonds (distance) P-C4' energy: -28.028 flat angles C4'-P-C4' energy: -32.717 flat angles P-C4'-P energy: -29.147 tors. eta vs tors. theta energy: -48.762 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: 2, replica: 3 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -582.827393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.827393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.978774 (E_RNA) where: Base-Base interactions energy: -424.441 where: short stacking energy: -164.701 Base-Backbone interact. energy: -0.001 local terms energy: -158.536629 where: bonds (distance) C4'-P energy: -23.685 bonds (distance) P-C4' energy: -25.633 flat angles C4'-P-C4' energy: -34.353 flat angles P-C4'-P energy: -26.476 tors. eta vs tors. theta energy: -48.389 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: 8 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -575.612951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.612951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.988296 (E_RNA) where: Base-Base interactions energy: -420.873 where: short stacking energy: -158.485 Base-Backbone interact. energy: -0.003 local terms energy: -155.444295 where: bonds (distance) C4'-P energy: -24.715 bonds (distance) P-C4' energy: -25.053 flat angles C4'-P-C4' energy: -32.292 flat angles P-C4'-P energy: -24.024 tors. eta vs tors. theta energy: -49.360 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.333 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -563.626832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.626832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.925687 (E_RNA) where: Base-Base interactions energy: -403.805 where: short stacking energy: -156.359 Base-Backbone interact. energy: -0.001 local terms energy: -160.715359 where: bonds (distance) C4'-P energy: -31.794 bonds (distance) P-C4' energy: -21.776 flat angles C4'-P-C4' energy: -31.482 flat angles P-C4'-P energy: -25.681 tors. eta vs tors. theta energy: -49.983 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.596 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -554.400471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.400471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.058511 (E_RNA) where: Base-Base interactions energy: -401.681 where: short stacking energy: -148.655 Base-Backbone interact. energy: -0.099 local terms energy: -153.278534 where: bonds (distance) C4'-P energy: -22.426 bonds (distance) P-C4' energy: -28.866 flat angles C4'-P-C4' energy: -31.288 flat angles P-C4'-P energy: -25.122 tors. eta vs tors. theta energy: -45.576 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -553.520286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.520286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.618455 (E_RNA) where: Base-Base interactions energy: -404.804 where: short stacking energy: -151.945 Base-Backbone interact. energy: 0.155 local terms energy: -148.968759 where: bonds (distance) C4'-P energy: -23.999 bonds (distance) P-C4' energy: -21.403 flat angles C4'-P-C4' energy: -30.627 flat angles P-C4'-P energy: -22.886 tors. eta vs tors. theta energy: -50.055 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: 7, replica: 9 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -563.983654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.983654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.276578 (E_RNA) where: Base-Base interactions energy: -410.403 where: short stacking energy: -153.647 Base-Backbone interact. energy: -0.001 local terms energy: -153.873064 where: bonds (distance) C4'-P energy: -20.569 bonds (distance) P-C4' energy: -30.179 flat angles C4'-P-C4' energy: -28.024 flat angles P-C4'-P energy: -25.337 tors. eta vs tors. theta energy: -49.764 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -547.118878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.118878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.489032 (E_RNA) where: Base-Base interactions energy: -399.754 where: short stacking energy: -151.068 Base-Backbone interact. energy: -0.004 local terms energy: -147.730858 where: bonds (distance) C4'-P energy: -22.931 bonds (distance) P-C4' energy: -26.322 flat angles C4'-P-C4' energy: -29.398 flat angles P-C4'-P energy: -21.062 tors. eta vs tors. theta energy: -48.018 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: 10 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -543.993670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.993670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.162287 (E_RNA) where: Base-Base interactions energy: -400.902 where: short stacking energy: -150.120 Base-Backbone interact. energy: -0.004 local terms energy: -143.256391 where: bonds (distance) C4'-P energy: -21.391 bonds (distance) P-C4' energy: -20.991 flat angles C4'-P-C4' energy: -29.602 flat angles P-C4'-P energy: -23.525 tors. eta vs tors. theta energy: -47.746 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: 10, replica: 7 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -512.674860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.674860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.296608 (E_RNA) where: Base-Base interactions energy: -379.890 where: short stacking energy: -141.324 Base-Backbone interact. energy: -0.128 local terms energy: -133.278201 where: bonds (distance) C4'-P energy: -19.266 bonds (distance) P-C4' energy: -24.320 flat angles C4'-P-C4' energy: -24.995 flat angles P-C4'-P energy: -19.816 tors. eta vs tors. theta energy: -44.881 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: 1, replica: 3 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -589.064052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.064052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.462377 (E_RNA) where: Base-Base interactions energy: -423.934 where: short stacking energy: -165.002 Base-Backbone interact. energy: -0.024 local terms energy: -165.504524 where: bonds (distance) C4'-P energy: -28.521 bonds (distance) P-C4' energy: -26.013 flat angles C4'-P-C4' energy: -31.617 flat angles P-C4'-P energy: -28.179 tors. eta vs tors. theta energy: -51.175 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: 2, replica: 6 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -580.323673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.323673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.469137 (E_RNA) where: Base-Base interactions energy: -423.681 where: short stacking energy: -158.445 Base-Backbone interact. energy: -0.001 local terms energy: -156.787590 where: bonds (distance) C4'-P energy: -25.385 bonds (distance) P-C4' energy: -32.151 flat angles C4'-P-C4' energy: -29.579 flat angles P-C4'-P energy: -20.553 tors. eta vs tors. theta energy: -49.120 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: 3, replica: 5 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -575.728263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.728263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.996802 (E_RNA) where: Base-Base interactions energy: -419.122 where: short stacking energy: -163.901 Base-Backbone interact. energy: -0.003 local terms energy: -160.640487 where: bonds (distance) C4'-P energy: -23.714 bonds (distance) P-C4' energy: -28.799 flat angles C4'-P-C4' energy: -35.853 flat angles P-C4'-P energy: -21.483 tors. eta vs tors. theta energy: -50.792 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.769 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -577.279995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.279995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.648631 (E_RNA) where: Base-Base interactions energy: -417.629 where: short stacking energy: -158.890 Base-Backbone interact. energy: -0.011 local terms energy: -160.008534 where: bonds (distance) C4'-P energy: -22.062 bonds (distance) P-C4' energy: -33.235 flat angles C4'-P-C4' energy: -31.049 flat angles P-C4'-P energy: -21.036 tors. eta vs tors. theta energy: -52.627 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: 382 Temperature: 1.100000 Total energy: -566.505737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.505737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.090727 (E_RNA) where: Base-Base interactions energy: -414.723 where: short stacking energy: -163.571 Base-Backbone interact. energy: -0.002 local terms energy: -152.582789 where: bonds (distance) C4'-P energy: -23.722 bonds (distance) P-C4' energy: -28.371 flat angles C4'-P-C4' energy: -31.154 flat angles P-C4'-P energy: -19.524 tors. eta vs tors. theta energy: -49.811 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -552.604401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.604401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.826121 (E_RNA) where: Base-Base interactions energy: -403.224 where: short stacking energy: -149.372 Base-Backbone interact. energy: -0.080 local terms energy: -149.522193 where: bonds (distance) C4'-P energy: -15.963 bonds (distance) P-C4' energy: -31.873 flat angles C4'-P-C4' energy: -31.059 flat angles P-C4'-P energy: -21.276 tors. eta vs tors. theta energy: -49.351 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -542.848573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.848573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.202057 (E_RNA) where: Base-Base interactions energy: -390.569 where: short stacking energy: -143.813 Base-Backbone interact. energy: -0.049 local terms energy: -152.585036 where: bonds (distance) C4'-P energy: -25.590 bonds (distance) P-C4' energy: -30.264 flat angles C4'-P-C4' energy: -30.768 flat angles P-C4'-P energy: -20.483 tors. eta vs tors. theta energy: -45.481 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: 9 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -545.083663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.083663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.466835 (E_RNA) where: Base-Base interactions energy: -405.677 where: short stacking energy: -156.131 Base-Backbone interact. energy: -0.415 local terms energy: -139.374408 where: bonds (distance) C4'-P energy: -19.031 bonds (distance) P-C4' energy: -21.571 flat angles C4'-P-C4' energy: -30.258 flat angles P-C4'-P energy: -21.295 tors. eta vs tors. theta energy: -47.219 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: 10 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -529.426298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.426298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.679328 (E_RNA) where: Base-Base interactions energy: -396.687 where: short stacking energy: -153.968 Base-Backbone interact. energy: -0.097 local terms energy: -132.895357 where: bonds (distance) C4'-P energy: -23.047 bonds (distance) P-C4' energy: -18.617 flat angles C4'-P-C4' energy: -24.701 flat angles P-C4'-P energy: -18.830 tors. eta vs tors. theta energy: -47.701 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: 382 Temperature: 1.350000 Total energy: -508.791516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.791516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.434302 (E_RNA) where: Base-Base interactions energy: -376.945 where: short stacking energy: -140.960 Base-Backbone interact. energy: -0.003 local terms energy: -132.486502 where: bonds (distance) C4'-P energy: -19.581 bonds (distance) P-C4' energy: -24.709 flat angles C4'-P-C4' energy: -28.057 flat angles P-C4'-P energy: -14.755 tors. eta vs tors. theta energy: -45.385 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: 3 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -594.818974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.818974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.861194 (E_RNA) where: Base-Base interactions energy: -430.337 where: short stacking energy: -164.520 Base-Backbone interact. energy: -0.004 local terms energy: -164.519804 where: bonds (distance) C4'-P energy: -24.526 bonds (distance) P-C4' energy: -29.632 flat angles C4'-P-C4' energy: -33.388 flat angles P-C4'-P energy: -25.048 tors. eta vs tors. theta energy: -51.926 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: 6 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -585.542785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.542785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.917880 (E_RNA) where: Base-Base interactions energy: -427.922 where: short stacking energy: -161.861 Base-Backbone interact. energy: -0.013 local terms energy: -157.982501 where: bonds (distance) C4'-P energy: -21.954 bonds (distance) P-C4' energy: -31.021 flat angles C4'-P-C4' energy: -32.638 flat angles P-C4'-P energy: -23.338 tors. eta vs tors. theta energy: -49.031 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: 3, replica: 5 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -582.910184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.910184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.260075 (E_RNA) where: Base-Base interactions energy: -422.320 where: short stacking energy: -163.620 Base-Backbone interact. energy: -0.001 local terms energy: -160.938993 where: bonds (distance) C4'-P energy: -27.589 bonds (distance) P-C4' energy: -33.071 flat angles C4'-P-C4' energy: -29.890 flat angles P-C4'-P energy: -21.863 tors. eta vs tors. theta energy: -48.526 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: 4 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -570.807543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.807543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.101471 (E_RNA) where: Base-Base interactions energy: -415.617 where: short stacking energy: -157.218 Base-Backbone interact. energy: -0.001 local terms energy: -155.484123 where: bonds (distance) C4'-P energy: -25.928 bonds (distance) P-C4' energy: -25.345 flat angles C4'-P-C4' energy: -29.303 flat angles P-C4'-P energy: -25.097 tors. eta vs tors. theta energy: -49.811 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: 8 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -559.695108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.695108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.786190 (E_RNA) where: Base-Base interactions energy: -419.931 where: short stacking energy: -160.889 Base-Backbone interact. energy: -0.010 local terms energy: -139.844924 where: bonds (distance) C4'-P energy: -23.702 bonds (distance) P-C4' energy: -17.854 flat angles C4'-P-C4' energy: -33.036 flat angles P-C4'-P energy: -18.251 tors. eta vs tors. theta energy: -47.002 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: 2 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -554.776008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.776008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.357060 (E_RNA) where: Base-Base interactions energy: -417.117 where: short stacking energy: -158.137 Base-Backbone interact. energy: -0.001 local terms energy: -138.238798 where: bonds (distance) C4'-P energy: -19.956 bonds (distance) P-C4' energy: -21.330 flat angles C4'-P-C4' energy: -31.051 flat angles P-C4'-P energy: -19.146 tors. eta vs tors. theta energy: -46.756 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: 7, replica: 1 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -548.209471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.209471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.511966 (E_RNA) where: Base-Base interactions energy: -402.453 where: short stacking energy: -153.264 Base-Backbone interact. energy: -0.003 local terms energy: -146.055985 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -26.867 flat angles C4'-P-C4' energy: -25.649 flat angles P-C4'-P energy: -20.011 tors. eta vs tors. theta energy: -48.914 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -553.175762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.175762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.627162 (E_RNA) where: Base-Base interactions energy: -402.475 where: short stacking energy: -146.213 Base-Backbone interact. energy: -0.122 local terms energy: -151.030045 where: bonds (distance) C4'-P energy: -20.857 bonds (distance) P-C4' energy: -24.921 flat angles C4'-P-C4' energy: -31.754 flat angles P-C4'-P energy: -24.482 tors. eta vs tors. theta energy: -49.016 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: 9, replica: 10 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -542.116008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.116008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.663741 (E_RNA) where: Base-Base interactions energy: -400.075 where: short stacking energy: -150.053 Base-Backbone interact. energy: 0.439 local terms energy: -143.027561 where: bonds (distance) C4'-P energy: -18.232 bonds (distance) P-C4' energy: -28.020 flat angles C4'-P-C4' energy: -30.585 flat angles P-C4'-P energy: -18.307 tors. eta vs tors. theta energy: -47.883 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: 10, replica: 7 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -497.164956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.164956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.599068 (E_RNA) where: Base-Base interactions energy: -371.001 where: short stacking energy: -138.106 Base-Backbone interact. energy: -0.213 local terms energy: -126.384873 where: bonds (distance) C4'-P energy: -20.306 bonds (distance) P-C4' energy: -27.193 flat angles C4'-P-C4' energy: -18.927 flat angles P-C4'-P energy: -13.885 tors. eta vs tors. theta energy: -46.074 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: 1, replica: 3 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -590.852961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.852961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.312210 (E_RNA) where: Base-Base interactions energy: -433.127 where: short stacking energy: -165.889 Base-Backbone interact. energy: -0.001 local terms energy: -158.183415 where: bonds (distance) C4'-P energy: -28.488 bonds (distance) P-C4' energy: -21.827 flat angles C4'-P-C4' energy: -30.660 flat angles P-C4'-P energy: -26.227 tors. eta vs tors. theta energy: -50.981 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -585.115611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.115611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.378500 (E_RNA) where: Base-Base interactions energy: -430.946 where: short stacking energy: -163.348 Base-Backbone interact. energy: -0.289 local terms energy: -154.143435 where: bonds (distance) C4'-P energy: -21.671 bonds (distance) P-C4' energy: -28.015 flat angles C4'-P-C4' energy: -31.265 flat angles P-C4'-P energy: -23.127 tors. eta vs tors. theta energy: -50.064 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -581.678428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.678428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.732410 (E_RNA) where: Base-Base interactions energy: -422.900 where: short stacking energy: -165.097 Base-Backbone interact. energy: -0.002 local terms energy: -158.830387 where: bonds (distance) C4'-P energy: -24.972 bonds (distance) P-C4' energy: -27.314 flat angles C4'-P-C4' energy: -34.431 flat angles P-C4'-P energy: -22.846 tors. eta vs tors. theta energy: -49.267 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: 4, replica: 5 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -578.716003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.716003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.159440 (E_RNA) where: Base-Base interactions energy: -416.867 where: short stacking energy: -158.164 Base-Backbone interact. energy: -0.001 local terms energy: -162.291478 where: bonds (distance) C4'-P energy: -26.706 bonds (distance) P-C4' energy: -29.746 flat angles C4'-P-C4' energy: -33.667 flat angles P-C4'-P energy: -20.018 tors. eta vs tors. theta energy: -52.155 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: 5, replica: 2 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -571.303559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.303559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.500837 (E_RNA) where: Base-Base interactions energy: -415.918 where: short stacking energy: -162.980 Base-Backbone interact. energy: -0.005 local terms energy: -155.577790 where: bonds (distance) C4'-P energy: -23.785 bonds (distance) P-C4' energy: -29.351 flat angles C4'-P-C4' energy: -30.484 flat angles P-C4'-P energy: -22.528 tors. eta vs tors. theta energy: -49.430 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: 8 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -546.786603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.786603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.143550 (E_RNA) where: Base-Base interactions energy: -401.724 where: short stacking energy: -151.118 Base-Backbone interact. energy: -0.002 local terms energy: -145.416987 where: bonds (distance) C4'-P energy: -21.708 bonds (distance) P-C4' energy: -23.603 flat angles C4'-P-C4' energy: -27.696 flat angles P-C4'-P energy: -24.007 tors. eta vs tors. theta energy: -48.404 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: 9 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -553.028028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.028028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.273247 (E_RNA) where: Base-Base interactions energy: -408.550 where: short stacking energy: -152.480 Base-Backbone interact. energy: -0.290 local terms energy: -144.433391 where: bonds (distance) C4'-P energy: -27.000 bonds (distance) P-C4' energy: -26.817 flat angles C4'-P-C4' energy: -26.154 flat angles P-C4'-P energy: -15.378 tors. eta vs tors. theta energy: -49.085 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: 1 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -546.421128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.421128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.793901 (E_RNA) where: Base-Base interactions energy: -409.074 where: short stacking energy: -153.524 Base-Backbone interact. energy: -0.005 local terms energy: -137.715258 where: bonds (distance) C4'-P energy: -24.285 bonds (distance) P-C4' energy: -23.795 flat angles C4'-P-C4' energy: -22.268 flat angles P-C4'-P energy: -18.919 tors. eta vs tors. theta energy: -48.448 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -527.159431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.159431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.710816 (E_RNA) where: Base-Base interactions energy: -389.225 where: short stacking energy: -148.696 Base-Backbone interact. energy: -0.011 local terms energy: -138.474392 where: bonds (distance) C4'-P energy: -14.600 bonds (distance) P-C4' energy: -24.599 flat angles C4'-P-C4' energy: -31.956 flat angles P-C4'-P energy: -19.745 tors. eta vs tors. theta energy: -47.574 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: 7 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -513.318648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.318648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.791913 (E_RNA) where: Base-Base interactions energy: -389.326 where: short stacking energy: -147.295 Base-Backbone interact. energy: 0.017 local terms energy: -124.483134 where: bonds (distance) C4'-P energy: -22.082 bonds (distance) P-C4' energy: -15.041 flat angles C4'-P-C4' energy: -20.590 flat angles P-C4'-P energy: -20.009 tors. eta vs tors. theta energy: -46.761 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: 1, replica: 3 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -600.926878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.926878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.018386 (E_RNA) where: Base-Base interactions energy: -438.122 where: short stacking energy: -165.147 Base-Backbone interact. energy: -0.163 local terms energy: -162.733990 where: bonds (distance) C4'-P energy: -28.296 bonds (distance) P-C4' energy: -26.640 flat angles C4'-P-C4' energy: -32.476 flat angles P-C4'-P energy: -25.121 tors. eta vs tors. theta energy: -50.200 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: 6 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -584.212264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.212264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.416778 (E_RNA) where: Base-Base interactions energy: -420.947 where: short stacking energy: -158.212 Base-Backbone interact. energy: -0.010 local terms energy: -163.459496 where: bonds (distance) C4'-P energy: -30.849 bonds (distance) P-C4' energy: -29.771 flat angles C4'-P-C4' energy: -30.451 flat angles P-C4'-P energy: -22.419 tors. eta vs tors. theta energy: -49.969 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -577.233030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.233030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.566339 (E_RNA) where: Base-Base interactions energy: -412.131 where: short stacking energy: -160.049 Base-Backbone interact. energy: -0.005 local terms energy: -165.430351 where: bonds (distance) C4'-P energy: -29.236 bonds (distance) P-C4' energy: -27.718 flat angles C4'-P-C4' energy: -35.269 flat angles P-C4'-P energy: -23.829 tors. eta vs tors. theta energy: -49.378 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: 4, replica: 2 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -559.594994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.594994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.832509 (E_RNA) where: Base-Base interactions energy: -413.670 where: short stacking energy: -155.829 Base-Backbone interact. energy: -0.002 local terms energy: -146.160761 where: bonds (distance) C4'-P energy: -25.228 bonds (distance) P-C4' energy: -19.552 flat angles C4'-P-C4' energy: -29.024 flat angles P-C4'-P energy: -23.821 tors. eta vs tors. theta energy: -48.536 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -570.421199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.421199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.585583 (E_RNA) where: Base-Base interactions energy: -416.779 where: short stacking energy: -157.183 Base-Backbone interact. energy: -0.589 local terms energy: -153.217361 where: bonds (distance) C4'-P energy: -23.382 bonds (distance) P-C4' energy: -23.192 flat angles C4'-P-C4' energy: -33.640 flat angles P-C4'-P energy: -23.372 tors. eta vs tors. theta energy: -49.632 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -561.198868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.198868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.310376 (E_RNA) where: Base-Base interactions energy: -419.620 where: short stacking energy: -161.004 Base-Backbone interact. energy: -0.002 local terms energy: -141.688447 where: bonds (distance) C4'-P energy: -23.399 bonds (distance) P-C4' energy: -20.089 flat angles C4'-P-C4' energy: -30.356 flat angles P-C4'-P energy: -18.138 tors. eta vs tors. theta energy: -49.707 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: 385 Temperature: 1.200000 Total energy: -549.896014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.896014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.453691 (E_RNA) where: Base-Base interactions energy: -408.006 where: short stacking energy: -155.536 Base-Backbone interact. energy: -0.002 local terms energy: -142.445815 where: bonds (distance) C4'-P energy: -22.964 bonds (distance) P-C4' energy: -18.521 flat angles C4'-P-C4' energy: -29.723 flat angles P-C4'-P energy: -21.801 tors. eta vs tors. theta energy: -49.438 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: 1 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -552.275476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.275476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.534451 (E_RNA) where: Base-Base interactions energy: -405.868 where: short stacking energy: -156.721 Base-Backbone interact. energy: -0.006 local terms energy: -146.660392 where: bonds (distance) C4'-P energy: -27.208 bonds (distance) P-C4' energy: -24.475 flat angles C4'-P-C4' energy: -28.862 flat angles P-C4'-P energy: -17.264 tors. eta vs tors. theta energy: -48.852 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -534.197151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.197151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.501306 (E_RNA) where: Base-Base interactions energy: -396.343 where: short stacking energy: -151.179 Base-Backbone interact. energy: -0.011 local terms energy: -138.146829 where: bonds (distance) C4'-P energy: -22.108 bonds (distance) P-C4' energy: -29.500 flat angles C4'-P-C4' energy: -28.569 flat angles P-C4'-P energy: -12.511 tors. eta vs tors. theta energy: -45.460 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -502.394086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.394086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.533790 (E_RNA) where: Base-Base interactions energy: -378.262 where: short stacking energy: -142.653 Base-Backbone interact. energy: -0.007 local terms energy: -124.265061 where: bonds (distance) C4'-P energy: -15.531 bonds (distance) P-C4' energy: -25.789 flat angles C4'-P-C4' energy: -20.273 flat angles P-C4'-P energy: -17.892 tors. eta vs tors. theta energy: -44.780 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: 3 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -594.648211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.648211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.013402 (E_RNA) where: Base-Base interactions energy: -424.966 where: short stacking energy: -165.741 Base-Backbone interact. energy: -0.252 local terms energy: -169.795268 where: bonds (distance) C4'-P energy: -28.284 bonds (distance) P-C4' energy: -29.977 flat angles C4'-P-C4' energy: -35.093 flat angles P-C4'-P energy: -22.337 tors. eta vs tors. theta energy: -54.103 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: 2, replica: 6 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -591.198727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.198727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.374053 (E_RNA) where: Base-Base interactions energy: -430.455 where: short stacking energy: -161.302 Base-Backbone interact. energy: -0.000 local terms energy: -160.918301 where: bonds (distance) C4'-P energy: -24.972 bonds (distance) P-C4' energy: -28.644 flat angles C4'-P-C4' energy: -31.794 flat angles P-C4'-P energy: -27.171 tors. eta vs tors. theta energy: -48.338 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: 3, replica: 4 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -586.043361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.043361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.537898 (E_RNA) where: Base-Base interactions energy: -425.779 where: short stacking energy: -163.725 Base-Backbone interact. energy: -0.001 local terms energy: -160.757222 where: bonds (distance) C4'-P energy: -27.908 bonds (distance) P-C4' energy: -28.558 flat angles C4'-P-C4' energy: -29.616 flat angles P-C4'-P energy: -24.574 tors. eta vs tors. theta energy: -50.101 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -578.320469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.320469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.483182 (E_RNA) where: Base-Base interactions energy: -413.074 where: short stacking energy: -157.204 Base-Backbone interact. energy: -0.002 local terms energy: -165.406982 where: bonds (distance) C4'-P energy: -29.976 bonds (distance) P-C4' energy: -27.038 flat angles C4'-P-C4' energy: -30.562 flat angles P-C4'-P energy: -27.837 tors. eta vs tors. theta energy: -49.994 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: 5, replica: 9 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -580.516566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.516566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.191305 (E_RNA) where: Base-Base interactions energy: -419.606 where: short stacking energy: -164.731 Base-Backbone interact. energy: -0.043 local terms energy: -161.542662 where: bonds (distance) C4'-P energy: -25.999 bonds (distance) P-C4' energy: -28.387 flat angles C4'-P-C4' energy: -31.734 flat angles P-C4'-P energy: -26.192 tors. eta vs tors. theta energy: -49.230 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: 6, replica: 5 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -567.457462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.457462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.003558 (E_RNA) where: Base-Base interactions energy: -402.653 where: short stacking energy: -151.368 Base-Backbone interact. energy: -0.001 local terms energy: -165.442159 where: bonds (distance) C4'-P energy: -32.100 bonds (distance) P-C4' energy: -28.628 flat angles C4'-P-C4' energy: -30.818 flat angles P-C4'-P energy: -22.400 tors. eta vs tors. theta energy: -51.496 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -544.816583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.816583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.158560 (E_RNA) where: Base-Base interactions energy: -403.439 where: short stacking energy: -156.398 Base-Backbone interact. energy: -0.613 local terms energy: -141.106165 where: bonds (distance) C4'-P energy: -20.037 bonds (distance) P-C4' energy: -29.857 flat angles C4'-P-C4' energy: -21.425 flat angles P-C4'-P energy: -21.631 tors. eta vs tors. theta energy: -48.157 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: 8 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -540.752313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.752313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.068060 (E_RNA) where: Base-Base interactions energy: -400.086 where: short stacking energy: -153.809 Base-Backbone interact. energy: -0.002 local terms energy: -140.979496 where: bonds (distance) C4'-P energy: -26.174 bonds (distance) P-C4' energy: -22.023 flat angles C4'-P-C4' energy: -31.048 flat angles P-C4'-P energy: -14.583 tors. eta vs tors. theta energy: -47.151 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: 386 Temperature: 1.300000 Total energy: -518.279021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.279021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.906720 (E_RNA) where: Base-Base interactions energy: -380.678 where: short stacking energy: -139.307 Base-Backbone interact. energy: -0.005 local terms energy: -138.223777 where: bonds (distance) C4'-P energy: -25.828 bonds (distance) P-C4' energy: -23.668 flat angles C4'-P-C4' energy: -22.512 flat angles P-C4'-P energy: -19.353 tors. eta vs tors. theta energy: -46.862 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: 10 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -541.102288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.102288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.390161 (E_RNA) where: Base-Base interactions energy: -407.327 where: short stacking energy: -153.472 Base-Backbone interact. energy: -0.001 local terms energy: -134.062416 where: bonds (distance) C4'-P energy: -23.390 bonds (distance) P-C4' energy: -18.540 flat angles C4'-P-C4' energy: -24.960 flat angles P-C4'-P energy: -17.792 tors. eta vs tors. theta energy: -49.380 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: 3 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -592.748401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.748401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.216584 (E_RNA) where: Base-Base interactions energy: -420.557 where: short stacking energy: -163.998 Base-Backbone interact. energy: -0.123 local terms energy: -172.536731 where: bonds (distance) C4'-P energy: -33.939 bonds (distance) P-C4' energy: -29.804 flat angles C4'-P-C4' energy: -35.586 flat angles P-C4'-P energy: -23.707 tors. eta vs tors. theta energy: -49.501 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -584.543241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.543241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.786899 (E_RNA) where: Base-Base interactions energy: -423.508 where: short stacking energy: -163.537 Base-Backbone interact. energy: -0.002 local terms energy: -161.276576 where: bonds (distance) C4'-P energy: -27.150 bonds (distance) P-C4' energy: -24.024 flat angles C4'-P-C4' energy: -32.929 flat angles P-C4'-P energy: -25.270 tors. eta vs tors. theta energy: -51.904 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: 6 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -577.649014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.649014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.710840 (E_RNA) where: Base-Base interactions energy: -419.366 where: short stacking energy: -159.711 Base-Backbone interact. energy: -0.003 local terms energy: -158.341807 where: bonds (distance) C4'-P energy: -26.012 bonds (distance) P-C4' energy: -33.245 flat angles C4'-P-C4' energy: -31.605 flat angles P-C4'-P energy: -17.003 tors. eta vs tors. theta energy: -50.477 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -572.984046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.984046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.270677 (E_RNA) where: Base-Base interactions energy: -421.872 where: short stacking energy: -157.129 Base-Backbone interact. energy: -0.051 local terms energy: -151.347724 where: bonds (distance) C4'-P energy: -27.547 bonds (distance) P-C4' energy: -25.368 flat angles C4'-P-C4' energy: -28.907 flat angles P-C4'-P energy: -20.976 tors. eta vs tors. theta energy: -48.550 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -579.170476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.170476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.541590 (E_RNA) where: Base-Base interactions energy: -426.115 where: short stacking energy: -168.281 Base-Backbone interact. energy: -0.242 local terms energy: -153.237843 where: bonds (distance) C4'-P energy: -27.186 bonds (distance) P-C4' energy: -20.865 flat angles C4'-P-C4' energy: -33.859 flat angles P-C4'-P energy: -20.715 tors. eta vs tors. theta energy: -50.613 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -560.196521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.196521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.537986 (E_RNA) where: Base-Base interactions energy: -413.485 where: short stacking energy: -159.730 Base-Backbone interact. energy: -0.006 local terms energy: -147.046986 where: bonds (distance) C4'-P energy: -22.997 bonds (distance) P-C4' energy: -21.827 flat angles C4'-P-C4' energy: -29.530 flat angles P-C4'-P energy: -23.376 tors. eta vs tors. theta energy: -49.317 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: 1 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -557.527143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.527143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.686550 (E_RNA) where: Base-Base interactions energy: -415.860 where: short stacking energy: -157.735 Base-Backbone interact. energy: -0.239 local terms energy: -141.586857 where: bonds (distance) C4'-P energy: -19.264 bonds (distance) P-C4' energy: -22.573 flat angles C4'-P-C4' energy: -28.563 flat angles P-C4'-P energy: -23.075 tors. eta vs tors. theta energy: -48.112 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -541.700755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.700755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.721068 (E_RNA) where: Base-Base interactions energy: -390.952 where: short stacking energy: -148.740 Base-Backbone interact. energy: -0.010 local terms energy: -151.759766 where: bonds (distance) C4'-P energy: -20.893 bonds (distance) P-C4' energy: -29.350 flat angles C4'-P-C4' energy: -31.019 flat angles P-C4'-P energy: -20.707 tors. eta vs tors. theta energy: -49.792 Dist. restrs. and SS energy: 1.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -515.449371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.449371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.660759 (E_RNA) where: Base-Base interactions energy: -393.399 where: short stacking energy: -147.815 Base-Backbone interact. energy: -0.050 local terms energy: -122.211770 where: bonds (distance) C4'-P energy: -14.961 bonds (distance) P-C4' energy: -27.217 flat angles C4'-P-C4' energy: -22.823 flat angles P-C4'-P energy: -10.122 tors. eta vs tors. theta energy: -47.089 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: 10 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -503.969159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.969159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.684491 (E_RNA) where: Base-Base interactions energy: -363.454 where: short stacking energy: -129.357 Base-Backbone interact. energy: -0.001 local terms energy: -142.229539 where: bonds (distance) C4'-P energy: -22.537 bonds (distance) P-C4' energy: -20.605 flat angles C4'-P-C4' energy: -30.354 flat angles P-C4'-P energy: -21.501 tors. eta vs tors. theta energy: -47.232 Dist. restrs. and SS energy: 1.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -594.604499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.604499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.829926 (E_RNA) where: Base-Base interactions energy: -428.272 where: short stacking energy: -163.378 Base-Backbone interact. energy: -0.000 local terms energy: -166.557030 where: bonds (distance) C4'-P energy: -30.931 bonds (distance) P-C4' energy: -27.012 flat angles C4'-P-C4' energy: -31.584 flat angles P-C4'-P energy: -26.665 tors. eta vs tors. theta energy: -50.365 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: 3 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -588.531658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.531658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.082075 (E_RNA) where: Base-Base interactions energy: -425.721 where: short stacking energy: -161.638 Base-Backbone interact. energy: -0.001 local terms energy: -163.360044 where: bonds (distance) C4'-P energy: -30.660 bonds (distance) P-C4' energy: -27.695 flat angles C4'-P-C4' energy: -32.125 flat angles P-C4'-P energy: -21.803 tors. eta vs tors. theta energy: -51.076 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: 3, replica: 6 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -584.532776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.532776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.591163 (E_RNA) where: Base-Base interactions energy: -426.033 where: short stacking energy: -164.925 Base-Backbone interact. energy: -0.001 local terms energy: -158.557500 where: bonds (distance) C4'-P energy: -25.715 bonds (distance) P-C4' energy: -24.462 flat angles C4'-P-C4' energy: -32.942 flat angles P-C4'-P energy: -24.896 tors. eta vs tors. theta energy: -50.542 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: 4, replica: 9 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -566.386137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.386137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.508217 (E_RNA) where: Base-Base interactions energy: -418.789 where: short stacking energy: -158.227 Base-Backbone interact. energy: -0.002 local terms energy: -147.716357 where: bonds (distance) C4'-P energy: -21.554 bonds (distance) P-C4' energy: -26.754 flat angles C4'-P-C4' energy: -29.129 flat angles P-C4'-P energy: -22.820 tors. eta vs tors. theta energy: -47.459 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: 5 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -565.410196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.410196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.730210 (E_RNA) where: Base-Base interactions energy: -406.368 where: short stacking energy: -156.379 Base-Backbone interact. energy: 0.881 local terms energy: -160.243363 where: bonds (distance) C4'-P energy: -25.423 bonds (distance) P-C4' energy: -24.013 flat angles C4'-P-C4' energy: -32.035 flat angles P-C4'-P energy: -27.279 tors. eta vs tors. theta energy: -51.493 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -556.843329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.843329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.763664 (E_RNA) where: Base-Base interactions energy: -408.440 where: short stacking energy: -159.602 Base-Backbone interact. energy: -0.002 local terms energy: -152.658259 where: bonds (distance) C4'-P energy: -28.910 bonds (distance) P-C4' energy: -20.369 flat angles C4'-P-C4' energy: -27.194 flat angles P-C4'-P energy: -24.824 tors. eta vs tors. theta energy: -51.361 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.337 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -542.670478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.670478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.906011 (E_RNA) where: Base-Base interactions energy: -402.305 where: short stacking energy: -152.548 Base-Backbone interact. energy: -0.258 local terms energy: -140.796541 where: bonds (distance) C4'-P energy: -22.186 bonds (distance) P-C4' energy: -25.455 flat angles C4'-P-C4' energy: -27.853 flat angles P-C4'-P energy: -19.570 tors. eta vs tors. theta energy: -45.732 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.454 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -551.474319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.474319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.313683 (E_RNA) where: Base-Base interactions energy: -402.935 where: short stacking energy: -155.250 Base-Backbone interact. energy: -0.123 local terms energy: -149.255138 where: bonds (distance) C4'-P energy: -21.950 bonds (distance) P-C4' energy: -22.698 flat angles C4'-P-C4' energy: -31.961 flat angles P-C4'-P energy: -23.686 tors. eta vs tors. theta energy: -48.961 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -531.364787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.364787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.509377 (E_RNA) where: Base-Base interactions energy: -394.329 where: short stacking energy: -144.685 Base-Backbone interact. energy: 0.066 local terms energy: -137.246910 where: bonds (distance) C4'-P energy: -19.660 bonds (distance) P-C4' energy: -29.453 flat angles C4'-P-C4' energy: -25.079 flat angles P-C4'-P energy: -17.506 tors. eta vs tors. theta energy: -45.550 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: 10, replica: 8 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -512.969933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.969933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.415910 (E_RNA) where: Base-Base interactions energy: -369.794 where: short stacking energy: -135.098 Base-Backbone interact. energy: -0.590 local terms energy: -143.032069 where: bonds (distance) C4'-P energy: -24.989 bonds (distance) P-C4' energy: -30.128 flat angles C4'-P-C4' energy: -26.757 flat angles P-C4'-P energy: -16.928 tors. eta vs tors. theta energy: -44.229 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: 1, replica: 4 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -595.046857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.046857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.240953 (E_RNA) where: Base-Base interactions energy: -426.939 where: short stacking energy: -166.993 Base-Backbone interact. energy: -0.008 local terms energy: -168.293518 where: bonds (distance) C4'-P energy: -25.733 bonds (distance) P-C4' energy: -30.913 flat angles C4'-P-C4' energy: -33.284 flat angles P-C4'-P energy: -28.519 tors. eta vs tors. theta energy: -49.844 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: 3 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -594.020992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.020992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.087979 (E_RNA) where: Base-Base interactions energy: -428.082 where: short stacking energy: -167.109 Base-Backbone interact. energy: -0.002 local terms energy: -166.003753 where: bonds (distance) C4'-P energy: -28.186 bonds (distance) P-C4' energy: -26.926 flat angles C4'-P-C4' energy: -35.224 flat angles P-C4'-P energy: -27.424 tors. eta vs tors. theta energy: -48.243 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: 6 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -583.195319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.195319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.224466 (E_RNA) where: Base-Base interactions energy: -424.409 where: short stacking energy: -161.146 Base-Backbone interact. energy: -0.022 local terms energy: -158.793825 where: bonds (distance) C4'-P energy: -23.812 bonds (distance) P-C4' energy: -29.800 flat angles C4'-P-C4' energy: -30.429 flat angles P-C4'-P energy: -24.037 tors. eta vs tors. theta energy: -50.716 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: 5 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -564.286734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.286734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.422058 (E_RNA) where: Base-Base interactions energy: -422.370 where: short stacking energy: -162.080 Base-Backbone interact. energy: -0.124 local terms energy: -142.373395 where: bonds (distance) C4'-P energy: -17.674 bonds (distance) P-C4' energy: -22.492 flat angles C4'-P-C4' energy: -29.208 flat angles P-C4'-P energy: -25.826 tors. eta vs tors. theta energy: -47.174 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.445 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -572.991457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.991457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.326110 (E_RNA) where: Base-Base interactions energy: -411.010 where: short stacking energy: -161.833 Base-Backbone interact. energy: 0.572 local terms energy: -162.887647 where: bonds (distance) C4'-P energy: -23.399 bonds (distance) P-C4' energy: -27.950 flat angles C4'-P-C4' energy: -33.095 flat angles P-C4'-P energy: -28.401 tors. eta vs tors. theta energy: -50.043 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -547.300621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.300621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.442081 (E_RNA) where: Base-Base interactions energy: -398.348 where: short stacking energy: -149.956 Base-Backbone interact. energy: -0.311 local terms energy: -148.782871 where: bonds (distance) C4'-P energy: -29.862 bonds (distance) P-C4' energy: -28.181 flat angles C4'-P-C4' energy: -24.350 flat angles P-C4'-P energy: -17.101 tors. eta vs tors. theta energy: -49.290 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: 7, replica: 2 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -547.926215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.926215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.626670 (E_RNA) where: Base-Base interactions energy: -392.485 where: short stacking energy: -146.600 Base-Backbone interact. energy: -0.003 local terms energy: -156.139321 where: bonds (distance) C4'-P energy: -20.262 bonds (distance) P-C4' energy: -31.175 flat angles C4'-P-C4' energy: -30.617 flat angles P-C4'-P energy: -23.578 tors. eta vs tors. theta energy: -50.507 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: 8, replica: 10 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -526.708665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.708665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.394588 (E_RNA) where: Base-Base interactions energy: -397.709 where: short stacking energy: -151.597 Base-Backbone interact. energy: -0.305 local terms energy: -129.380527 where: bonds (distance) C4'-P energy: -20.808 bonds (distance) P-C4' energy: -16.600 flat angles C4'-P-C4' energy: -29.157 flat angles P-C4'-P energy: -15.337 tors. eta vs tors. theta energy: -47.479 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: 9, replica: 1 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -534.554374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.554374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.913496 (E_RNA) where: Base-Base interactions energy: -384.552 where: short stacking energy: -143.542 Base-Backbone interact. energy: -0.003 local terms energy: -150.358606 where: bonds (distance) C4'-P energy: -26.119 bonds (distance) P-C4' energy: -25.641 flat angles C4'-P-C4' energy: -31.527 flat angles P-C4'-P energy: -16.373 tors. eta vs tors. theta energy: -50.700 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: 10, replica: 8 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -511.703189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.703189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.392815 (E_RNA) where: Base-Base interactions energy: -381.468 where: short stacking energy: -146.510 Base-Backbone interact. energy: 1.862 local terms energy: -133.787096 where: bonds (distance) C4'-P energy: -12.196 bonds (distance) P-C4' energy: -28.860 flat angles C4'-P-C4' energy: -28.984 flat angles P-C4'-P energy: -16.606 tors. eta vs tors. theta energy: -47.141 Dist. restrs. and SS energy: 1.690 (S_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: -595.166681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.166681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.351231 (E_RNA) where: Base-Base interactions energy: -430.308 where: short stacking energy: -167.981 Base-Backbone interact. energy: -0.000 local terms energy: -165.042320 where: bonds (distance) C4'-P energy: -30.425 bonds (distance) P-C4' energy: -25.372 flat angles C4'-P-C4' energy: -34.100 flat angles P-C4'-P energy: -25.729 tors. eta vs tors. theta energy: -49.417 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: 4 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -586.260554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.260554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.806788 (E_RNA) where: Base-Base interactions energy: -426.792 where: short stacking energy: -167.200 Base-Backbone interact. energy: -0.012 local terms energy: -160.003076 where: bonds (distance) C4'-P energy: -26.632 bonds (distance) P-C4' energy: -27.297 flat angles C4'-P-C4' energy: -34.673 flat angles P-C4'-P energy: -23.200 tors. eta vs tors. theta energy: -48.201 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -575.257031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.257031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.663883 (E_RNA) where: Base-Base interactions energy: -423.527 where: short stacking energy: -159.237 Base-Backbone interact. energy: -0.000 local terms energy: -153.065037 where: bonds (distance) C4'-P energy: -21.009 bonds (distance) P-C4' energy: -23.063 flat angles C4'-P-C4' energy: -33.791 flat angles P-C4'-P energy: -25.145 tors. eta vs tors. theta energy: -50.056 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.928 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -574.840434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.840434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.217550 (E_RNA) where: Base-Base interactions energy: -404.441 where: short stacking energy: -151.309 Base-Backbone interact. energy: -0.000 local terms energy: -170.776821 where: bonds (distance) C4'-P energy: -31.741 bonds (distance) P-C4' energy: -29.758 flat angles C4'-P-C4' energy: -33.627 flat angles P-C4'-P energy: -25.918 tors. eta vs tors. theta energy: -49.732 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -563.207553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.207553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.253009 (E_RNA) where: Base-Base interactions energy: -409.881 where: short stacking energy: -152.310 Base-Backbone interact. energy: -0.016 local terms energy: -153.356100 where: bonds (distance) C4'-P energy: -24.790 bonds (distance) P-C4' energy: -23.219 flat angles C4'-P-C4' energy: -32.939 flat angles P-C4'-P energy: -19.946 tors. eta vs tors. theta energy: -52.462 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: 9 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -557.745805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.745805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.128170 (E_RNA) where: Base-Base interactions energy: -407.974 where: short stacking energy: -148.937 Base-Backbone interact. energy: -0.125 local terms energy: -150.028589 where: bonds (distance) C4'-P energy: -28.107 bonds (distance) P-C4' energy: -24.857 flat angles C4'-P-C4' energy: -24.016 flat angles P-C4'-P energy: -22.021 tors. eta vs tors. theta energy: -51.028 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -543.440830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.440830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.835624 (E_RNA) where: Base-Base interactions energy: -388.263 where: short stacking energy: -149.057 Base-Backbone interact. energy: -0.002 local terms energy: -155.570670 where: bonds (distance) C4'-P energy: -24.673 bonds (distance) P-C4' energy: -26.406 flat angles C4'-P-C4' energy: -30.129 flat angles P-C4'-P energy: -24.215 tors. eta vs tors. theta energy: -50.148 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: 8, replica: 10 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -538.105645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.105645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.280548 (E_RNA) where: Base-Base interactions energy: -390.541 where: short stacking energy: -143.943 Base-Backbone interact. energy: -0.003 local terms energy: -147.967898 where: bonds (distance) C4'-P energy: -20.161 bonds (distance) P-C4' energy: -31.470 flat angles C4'-P-C4' energy: -26.179 flat angles P-C4'-P energy: -20.196 tors. eta vs tors. theta energy: -49.962 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.231 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -549.133610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.133610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.673495 (E_RNA) where: Base-Base interactions energy: -400.780 where: short stacking energy: -153.400 Base-Backbone interact. energy: -0.004 local terms energy: -148.890132 where: bonds (distance) C4'-P energy: -21.373 bonds (distance) P-C4' energy: -25.001 flat angles C4'-P-C4' energy: -31.261 flat angles P-C4'-P energy: -22.076 tors. eta vs tors. theta energy: -49.179 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -520.440344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.440344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.862340 (E_RNA) where: Base-Base interactions energy: -393.842 where: short stacking energy: -154.338 Base-Backbone interact. energy: -0.002 local terms energy: -127.363811 where: bonds (distance) C4'-P energy: -20.051 bonds (distance) P-C4' energy: -21.490 flat angles C4'-P-C4' energy: -20.883 flat angles P-C4'-P energy: -21.007 tors. eta vs tors. theta energy: -43.934 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.346 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -589.969054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.969054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.304708 (E_RNA) where: Base-Base interactions energy: -428.598 where: short stacking energy: -158.406 Base-Backbone interact. energy: -0.000 local terms energy: -161.789060 where: bonds (distance) C4'-P energy: -24.366 bonds (distance) P-C4' energy: -26.593 flat angles C4'-P-C4' energy: -34.335 flat angles P-C4'-P energy: -26.329 tors. eta vs tors. theta energy: -50.166 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -572.455268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.455268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.753818 (E_RNA) where: Base-Base interactions energy: -417.974 where: short stacking energy: -158.492 Base-Backbone interact. energy: -0.002 local terms energy: -154.777895 where: bonds (distance) C4'-P energy: -25.979 bonds (distance) P-C4' energy: -21.759 flat angles C4'-P-C4' energy: -32.499 flat angles P-C4'-P energy: -23.892 tors. eta vs tors. theta energy: -50.649 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -583.408121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.408121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.792078 (E_RNA) where: Base-Base interactions energy: -414.903 where: short stacking energy: -162.693 Base-Backbone interact. energy: -0.001 local terms energy: -168.888483 where: bonds (distance) C4'-P energy: -29.840 bonds (distance) P-C4' energy: -27.881 flat angles C4'-P-C4' energy: -35.928 flat angles P-C4'-P energy: -26.478 tors. eta vs tors. theta energy: -48.761 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: 4, replica: 6 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -585.620048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.620048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.113161 (E_RNA) where: Base-Base interactions energy: -415.870 where: short stacking energy: -165.273 Base-Backbone interact. energy: -0.003 local terms energy: -170.240169 where: bonds (distance) C4'-P energy: -29.481 bonds (distance) P-C4' energy: -32.538 flat angles C4'-P-C4' energy: -31.870 flat angles P-C4'-P energy: -25.059 tors. eta vs tors. theta energy: -51.292 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -567.023157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.023157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.096978 (E_RNA) where: Base-Base interactions energy: -415.334 where: short stacking energy: -159.087 Base-Backbone interact. energy: -0.008 local terms energy: -151.754736 where: bonds (distance) C4'-P energy: -28.736 bonds (distance) P-C4' energy: -24.931 flat angles C4'-P-C4' energy: -28.018 flat angles P-C4'-P energy: -20.525 tors. eta vs tors. theta energy: -49.545 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: 2 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -559.563855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.563855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.235751 (E_RNA) where: Base-Base interactions energy: -398.054 where: short stacking energy: -151.038 Base-Backbone interact. energy: -0.000 local terms energy: -162.181838 where: bonds (distance) C4'-P energy: -29.116 bonds (distance) P-C4' energy: -24.483 flat angles C4'-P-C4' energy: -35.155 flat angles P-C4'-P energy: -23.271 tors. eta vs tors. theta energy: -50.157 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: 7, replica: 9 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -546.072902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.072902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.388043 (E_RNA) where: Base-Base interactions energy: -402.450 where: short stacking energy: -145.465 Base-Backbone interact. energy: -0.055 local terms energy: -143.882867 where: bonds (distance) C4'-P energy: -18.756 bonds (distance) P-C4' energy: -24.955 flat angles C4'-P-C4' energy: -28.093 flat angles P-C4'-P energy: -25.704 tors. eta vs tors. theta energy: -46.376 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -547.370650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.370650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.159569 (E_RNA) where: Base-Base interactions energy: -404.330 where: short stacking energy: -156.737 Base-Backbone interact. energy: -0.001 local terms energy: -143.828332 where: bonds (distance) C4'-P energy: -21.382 bonds (distance) P-C4' energy: -27.364 flat angles C4'-P-C4' energy: -27.659 flat angles P-C4'-P energy: -18.212 tors. eta vs tors. theta energy: -49.210 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: 9, replica: 10 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -526.999763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.999763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.797809 (E_RNA) where: Base-Base interactions energy: -393.935 where: short stacking energy: -150.494 Base-Backbone interact. energy: -0.003 local terms energy: -133.860261 where: bonds (distance) C4'-P energy: -15.338 bonds (distance) P-C4' energy: -26.129 flat angles C4'-P-C4' energy: -29.171 flat angles P-C4'-P energy: -16.890 tors. eta vs tors. theta energy: -46.332 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -518.907894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.907894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.747431 (E_RNA) where: Base-Base interactions energy: -388.530 where: short stacking energy: -140.331 Base-Backbone interact. energy: -0.002 local terms energy: -131.214917 where: bonds (distance) C4'-P energy: -20.748 bonds (distance) P-C4' energy: -24.271 flat angles C4'-P-C4' energy: -23.883 flat angles P-C4'-P energy: -19.240 tors. eta vs tors. theta energy: -43.073 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -592.214418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.214418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.265244 (E_RNA) where: Base-Base interactions energy: -433.639 where: short stacking energy: -165.677 Base-Backbone interact. energy: -0.001 local terms energy: -158.624598 where: bonds (distance) C4'-P energy: -24.642 bonds (distance) P-C4' energy: -30.466 flat angles C4'-P-C4' energy: -29.150 flat angles P-C4'-P energy: -25.981 tors. eta vs tors. theta energy: -48.387 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -588.580379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.580379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.606372 (E_RNA) where: Base-Base interactions energy: -423.198 where: short stacking energy: -163.573 Base-Backbone interact. energy: -0.001 local terms energy: -165.406813 where: bonds (distance) C4'-P energy: -28.193 bonds (distance) P-C4' energy: -28.456 flat angles C4'-P-C4' energy: -34.395 flat angles P-C4'-P energy: -22.854 tors. eta vs tors. theta energy: -51.509 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -580.065019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.065019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.428842 (E_RNA) where: Base-Base interactions energy: -416.634 where: short stacking energy: -160.043 Base-Backbone interact. energy: -0.001 local terms energy: -163.794149 where: bonds (distance) C4'-P energy: -30.483 bonds (distance) P-C4' energy: -23.226 flat angles C4'-P-C4' energy: -32.679 flat angles P-C4'-P energy: -25.533 tors. eta vs tors. theta energy: -51.873 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: 392 Temperature: 1.050000 Total energy: -579.605838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.605838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.950565 (E_RNA) where: Base-Base interactions energy: -417.042 where: short stacking energy: -158.581 Base-Backbone interact. energy: -0.044 local terms energy: -162.864039 where: bonds (distance) C4'-P energy: -26.126 bonds (distance) P-C4' energy: -26.908 flat angles C4'-P-C4' energy: -34.786 flat angles P-C4'-P energy: -23.004 tors. eta vs tors. theta energy: -52.039 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: 5, replica: 7 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -558.292633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.292633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.562270 (E_RNA) where: Base-Base interactions energy: -401.017 where: short stacking energy: -147.035 Base-Backbone interact. energy: -0.002 local terms energy: -157.543620 where: bonds (distance) C4'-P energy: -28.388 bonds (distance) P-C4' energy: -25.601 flat angles C4'-P-C4' energy: -30.744 flat angles P-C4'-P energy: -23.134 tors. eta vs tors. theta energy: -49.676 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: 2 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -565.760139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.760139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.869440 (E_RNA) where: Base-Base interactions energy: -412.911 where: short stacking energy: -158.429 Base-Backbone interact. energy: -0.326 local terms energy: -152.631583 where: bonds (distance) C4'-P energy: -24.235 bonds (distance) P-C4' energy: -28.064 flat angles C4'-P-C4' energy: -29.023 flat angles P-C4'-P energy: -21.142 tors. eta vs tors. theta energy: -50.168 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -557.558644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.558644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.728512 (E_RNA) where: Base-Base interactions energy: -409.752 where: short stacking energy: -158.629 Base-Backbone interact. energy: -0.002 local terms energy: -147.974921 where: bonds (distance) C4'-P energy: -22.681 bonds (distance) P-C4' energy: -24.328 flat angles C4'-P-C4' energy: -32.961 flat angles P-C4'-P energy: -19.383 tors. eta vs tors. theta energy: -48.622 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: 8, replica: 9 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -552.944383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.944383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.038343 (E_RNA) where: Base-Base interactions energy: -412.971 where: short stacking energy: -155.796 Base-Backbone interact. energy: -0.009 local terms energy: -140.058382 where: bonds (distance) C4'-P energy: -15.871 bonds (distance) P-C4' energy: -27.673 flat angles C4'-P-C4' energy: -31.431 flat angles P-C4'-P energy: -16.356 tors. eta vs tors. theta energy: -48.727 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: 9, replica: 8 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -525.657892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.657892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.187265 (E_RNA) where: Base-Base interactions energy: -388.537 where: short stacking energy: -149.483 Base-Backbone interact. energy: -0.036 local terms energy: -140.613587 where: bonds (distance) C4'-P energy: -23.528 bonds (distance) P-C4' energy: -18.418 flat angles C4'-P-C4' energy: -31.546 flat angles P-C4'-P energy: -20.814 tors. eta vs tors. theta energy: -46.308 Dist. restrs. and SS energy: 3.529 (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: 10 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -516.901303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.901303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.510341 (E_RNA) where: Base-Base interactions energy: -390.508 where: short stacking energy: -140.367 Base-Backbone interact. energy: -0.217 local terms energy: -126.785308 where: bonds (distance) C4'-P energy: -18.656 bonds (distance) P-C4' energy: -23.663 flat angles C4'-P-C4' energy: -26.635 flat angles P-C4'-P energy: -13.579 tors. eta vs tors. theta energy: -44.253 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: 5 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -590.475872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.475872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.848554 (E_RNA) where: Base-Base interactions energy: -428.779 where: short stacking energy: -163.518 Base-Backbone interact. energy: -0.001 local terms energy: -162.068558 where: bonds (distance) C4'-P energy: -25.146 bonds (distance) P-C4' energy: -26.211 flat angles C4'-P-C4' energy: -34.998 flat angles P-C4'-P energy: -23.941 tors. eta vs tors. theta energy: -51.773 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: 2, replica: 6 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -595.179306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.179306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.361053 (E_RNA) where: Base-Base interactions energy: -436.081 where: short stacking energy: -168.919 Base-Backbone interact. energy: -0.002 local terms energy: -159.277588 where: bonds (distance) C4'-P energy: -25.446 bonds (distance) P-C4' energy: -25.172 flat angles C4'-P-C4' energy: -31.820 flat angles P-C4'-P energy: -26.061 tors. eta vs tors. theta energy: -50.779 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: 3 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -581.892695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.892695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.080318 (E_RNA) where: Base-Base interactions energy: -421.591 where: short stacking energy: -162.105 Base-Backbone interact. energy: -0.003 local terms energy: -160.486927 where: bonds (distance) C4'-P energy: -21.970 bonds (distance) P-C4' energy: -30.742 flat angles C4'-P-C4' energy: -33.197 flat angles P-C4'-P energy: -24.506 tors. eta vs tors. theta energy: -50.072 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: 7 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -575.236644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.236644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.417821 (E_RNA) where: Base-Base interactions energy: -423.773 where: short stacking energy: -160.158 Base-Backbone interact. energy: -0.217 local terms energy: -151.428018 where: bonds (distance) C4'-P energy: -22.778 bonds (distance) P-C4' energy: -25.823 flat angles C4'-P-C4' energy: -30.488 flat angles P-C4'-P energy: -22.211 tors. eta vs tors. theta energy: -50.127 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: 4 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -572.380508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.380508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.873796 (E_RNA) where: Base-Base interactions energy: -420.930 where: short stacking energy: -159.313 Base-Backbone interact. energy: 0.684 local terms energy: -152.627726 where: bonds (distance) C4'-P energy: -26.561 bonds (distance) P-C4' energy: -21.701 flat angles C4'-P-C4' energy: -31.891 flat angles P-C4'-P energy: -21.512 tors. eta vs tors. theta energy: -50.964 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: 1 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -552.896781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.896781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.509936 (E_RNA) where: Base-Base interactions energy: -392.723 where: short stacking energy: -146.178 Base-Backbone interact. energy: -0.016 local terms energy: -160.771632 where: bonds (distance) C4'-P energy: -25.110 bonds (distance) P-C4' energy: -33.114 flat angles C4'-P-C4' energy: -31.383 flat angles P-C4'-P energy: -20.797 tors. eta vs tors. theta energy: -50.368 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: 7, replica: 2 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -555.534809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.534809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.103354 (E_RNA) where: Base-Base interactions energy: -403.657 where: short stacking energy: -153.091 Base-Backbone interact. energy: -0.002 local terms energy: -152.444138 where: bonds (distance) C4'-P energy: -24.028 bonds (distance) P-C4' energy: -28.652 flat angles C4'-P-C4' energy: -30.752 flat angles P-C4'-P energy: -19.051 tors. eta vs tors. theta energy: -49.961 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: 9 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -562.799961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.799961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.123737 (E_RNA) where: Base-Base interactions energy: -406.668 where: short stacking energy: -157.308 Base-Backbone interact. energy: -0.019 local terms energy: -156.436587 where: bonds (distance) C4'-P energy: -25.845 bonds (distance) P-C4' energy: -25.274 flat angles C4'-P-C4' energy: -30.597 flat angles P-C4'-P energy: -24.364 tors. eta vs tors. theta energy: -50.357 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: 8 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -524.878106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.878106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.264507 (E_RNA) where: Base-Base interactions energy: -383.357 where: short stacking energy: -148.312 Base-Backbone interact. energy: -0.047 local terms energy: -141.860569 where: bonds (distance) C4'-P energy: -18.148 bonds (distance) P-C4' energy: -26.415 flat angles C4'-P-C4' energy: -25.050 flat angles P-C4'-P energy: -22.384 tors. eta vs tors. theta energy: -49.864 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: 10 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -523.305726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.305726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.736744 (E_RNA) where: Base-Base interactions energy: -378.586 where: short stacking energy: -140.799 Base-Backbone interact. energy: -0.041 local terms energy: -145.109494 where: bonds (distance) C4'-P energy: -27.721 bonds (distance) P-C4' energy: -20.815 flat angles C4'-P-C4' energy: -27.412 flat angles P-C4'-P energy: -21.611 tors. eta vs tors. theta energy: -47.550 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: 6 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -590.952646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.952646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.505041 (E_RNA) where: Base-Base interactions energy: -424.951 where: short stacking energy: -161.748 Base-Backbone interact. energy: -0.002 local terms energy: -166.552692 where: bonds (distance) C4'-P energy: -30.464 bonds (distance) P-C4' energy: -29.159 flat angles C4'-P-C4' energy: -32.995 flat angles P-C4'-P energy: -24.958 tors. eta vs tors. theta energy: -48.977 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -584.012411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.012411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.204025 (E_RNA) where: Base-Base interactions energy: -419.184 where: short stacking energy: -156.937 Base-Backbone interact. energy: -0.213 local terms energy: -164.806586 where: bonds (distance) C4'-P energy: -29.419 bonds (distance) P-C4' energy: -31.609 flat angles C4'-P-C4' energy: -32.485 flat angles P-C4'-P energy: -24.307 tors. eta vs tors. theta energy: -46.987 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: 3 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -581.876668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.876668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.402649 (E_RNA) where: Base-Base interactions energy: -415.023 where: short stacking energy: -159.604 Base-Backbone interact. energy: -0.130 local terms energy: -167.249957 where: bonds (distance) C4'-P energy: -29.078 bonds (distance) P-C4' energy: -33.781 flat angles C4'-P-C4' energy: -31.652 flat angles P-C4'-P energy: -20.930 tors. eta vs tors. theta energy: -51.810 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: 4, replica: 7 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -561.110744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.110744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.300633 (E_RNA) where: Base-Base interactions energy: -420.320 where: short stacking energy: -161.548 Base-Backbone interact. energy: -0.162 local terms energy: -142.526769 where: bonds (distance) C4'-P energy: -22.062 bonds (distance) P-C4' energy: -27.008 flat angles C4'-P-C4' energy: -24.221 flat angles P-C4'-P energy: -20.393 tors. eta vs tors. theta energy: -48.842 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.709 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -554.626511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.626511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.589832 (E_RNA) where: Base-Base interactions energy: -404.249 where: short stacking energy: -157.745 Base-Backbone interact. energy: -0.018 local terms energy: -151.322852 where: bonds (distance) C4'-P energy: -31.092 bonds (distance) P-C4' energy: -26.723 flat angles C4'-P-C4' energy: -27.661 flat angles P-C4'-P energy: -16.948 tors. eta vs tors. theta energy: -48.900 Dist. restrs. and SS energy: 0.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -561.550527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.550527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.150699 (E_RNA) where: Base-Base interactions energy: -406.228 where: short stacking energy: -154.923 Base-Backbone interact. energy: -0.005 local terms energy: -155.917814 where: bonds (distance) C4'-P energy: -25.150 bonds (distance) P-C4' energy: -27.825 flat angles C4'-P-C4' energy: -27.593 flat angles P-C4'-P energy: -24.877 tors. eta vs tors. theta energy: -50.472 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: 7, replica: 9 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -563.002194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.002194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.442129 (E_RNA) where: Base-Base interactions energy: -410.297 where: short stacking energy: -158.106 Base-Backbone interact. energy: -0.001 local terms energy: -153.144404 where: bonds (distance) C4'-P energy: -19.488 bonds (distance) P-C4' energy: -27.272 flat angles C4'-P-C4' energy: -33.795 flat angles P-C4'-P energy: -23.384 tors. eta vs tors. theta energy: -49.205 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -558.773747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.773747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.660399 (E_RNA) where: Base-Base interactions energy: -411.497 where: short stacking energy: -158.086 Base-Backbone interact. energy: -0.004 local terms energy: -148.160088 where: bonds (distance) C4'-P energy: -22.918 bonds (distance) P-C4' energy: -19.219 flat angles C4'-P-C4' energy: -33.758 flat angles P-C4'-P energy: -20.296 tors. eta vs tors. theta energy: -51.968 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -529.290650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.290650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.731367 (E_RNA) where: Base-Base interactions energy: -391.080 where: short stacking energy: -145.162 Base-Backbone interact. energy: -0.165 local terms energy: -138.485543 where: bonds (distance) C4'-P energy: -20.172 bonds (distance) P-C4' energy: -20.021 flat angles C4'-P-C4' energy: -30.415 flat angles P-C4'-P energy: -20.262 tors. eta vs tors. theta energy: -47.615 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: 10, replica: 8 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -528.224658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.224658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.708353 (E_RNA) where: Base-Base interactions energy: -392.799 where: short stacking energy: -146.832 Base-Backbone interact. energy: -0.634 local terms energy: -135.318213 where: bonds (distance) C4'-P energy: -23.200 bonds (distance) P-C4' energy: -15.649 flat angles C4'-P-C4' energy: -27.742 flat angles P-C4'-P energy: -20.351 tors. eta vs tors. theta energy: -48.377 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -591.309205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.309205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.442345 (E_RNA) where: Base-Base interactions energy: -425.444 where: short stacking energy: -161.488 Base-Backbone interact. energy: -0.005 local terms energy: -165.993987 where: bonds (distance) C4'-P energy: -28.892 bonds (distance) P-C4' energy: -34.131 flat angles C4'-P-C4' energy: -31.446 flat angles P-C4'-P energy: -21.602 tors. eta vs tors. theta energy: -49.922 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -590.106975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.106975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.269216 (E_RNA) where: Base-Base interactions energy: -428.563 where: short stacking energy: -160.426 Base-Backbone interact. energy: -0.004 local terms energy: -161.701324 where: bonds (distance) C4'-P energy: -29.453 bonds (distance) P-C4' energy: -28.938 flat angles C4'-P-C4' energy: -32.969 flat angles P-C4'-P energy: -20.049 tors. eta vs tors. theta energy: -50.292 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: 395 Temperature: 1.000000 Total energy: -572.906609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.906609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.027307 (E_RNA) where: Base-Base interactions energy: -416.649 where: short stacking energy: -157.417 Base-Backbone interact. energy: -0.016 local terms energy: -156.363280 where: bonds (distance) C4'-P energy: -24.983 bonds (distance) P-C4' energy: -29.502 flat angles C4'-P-C4' energy: -32.600 flat angles P-C4'-P energy: -21.109 tors. eta vs tors. theta energy: -48.169 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: 395 Temperature: 1.050000 Total energy: -587.310674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.310674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.456471 (E_RNA) where: Base-Base interactions energy: -421.619 where: short stacking energy: -160.361 Base-Backbone interact. energy: -0.001 local terms energy: -165.836247 where: bonds (distance) C4'-P energy: -31.500 bonds (distance) P-C4' energy: -25.950 flat angles C4'-P-C4' energy: -30.290 flat angles P-C4'-P energy: -27.995 tors. eta vs tors. theta energy: -50.101 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: 5, replica: 7 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -552.628579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.628579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.138019 (E_RNA) where: Base-Base interactions energy: -399.448 where: short stacking energy: -151.712 Base-Backbone interact. energy: -0.003 local terms energy: -153.686817 where: bonds (distance) C4'-P energy: -31.327 bonds (distance) P-C4' energy: -33.168 flat angles C4'-P-C4' energy: -23.184 flat angles P-C4'-P energy: -21.699 tors. eta vs tors. theta energy: -44.309 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: 6, replica: 9 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -560.260655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.260655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.472686 (E_RNA) where: Base-Base interactions energy: -408.704 where: short stacking energy: -161.478 Base-Backbone interact. energy: -0.007 local terms energy: -151.761640 where: bonds (distance) C4'-P energy: -16.762 bonds (distance) P-C4' energy: -29.565 flat angles C4'-P-C4' energy: -30.323 flat angles P-C4'-P energy: -25.207 tors. eta vs tors. theta energy: -49.905 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: 4 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -549.910040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.910040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.278533 (E_RNA) where: Base-Base interactions energy: -402.225 where: short stacking energy: -150.542 Base-Backbone interact. energy: -0.002 local terms energy: -148.051279 where: bonds (distance) C4'-P energy: -25.094 bonds (distance) P-C4' energy: -30.484 flat angles C4'-P-C4' energy: -26.572 flat angles P-C4'-P energy: -17.448 tors. eta vs tors. theta energy: -48.453 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: 395 Temperature: 1.250000 Total energy: -537.880150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.880150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.436743 (E_RNA) where: Base-Base interactions energy: -384.215 where: short stacking energy: -146.520 Base-Backbone interact. energy: -0.000 local terms energy: -154.222012 where: bonds (distance) C4'-P energy: -25.241 bonds (distance) P-C4' energy: -27.796 flat angles C4'-P-C4' energy: -32.931 flat angles P-C4'-P energy: -20.901 tors. eta vs tors. theta energy: -47.354 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: 9, replica: 10 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -551.910552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.910552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.220011 (E_RNA) where: Base-Base interactions energy: -411.082 where: short stacking energy: -155.844 Base-Backbone interact. energy: -0.002 local terms energy: -141.136580 where: bonds (distance) C4'-P energy: -18.924 bonds (distance) P-C4' energy: -17.346 flat angles C4'-P-C4' energy: -31.132 flat angles P-C4'-P energy: -24.189 tors. eta vs tors. theta energy: -49.544 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: 395 Temperature: 1.350000 Total energy: -519.365031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.365031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.605284 (E_RNA) where: Base-Base interactions energy: -381.800 where: short stacking energy: -141.397 Base-Backbone interact. energy: -0.007 local terms energy: -137.797901 where: bonds (distance) C4'-P energy: -23.443 bonds (distance) P-C4' energy: -17.455 flat angles C4'-P-C4' energy: -27.395 flat angles P-C4'-P energy: -23.214 tors. eta vs tors. theta energy: -46.290 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: 1, replica: 3 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -592.086166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.086166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.207686 (E_RNA) where: Base-Base interactions energy: -426.038 where: short stacking energy: -164.314 Base-Backbone interact. energy: 0.070 local terms energy: -166.240605 where: bonds (distance) C4'-P energy: -26.811 bonds (distance) P-C4' energy: -29.353 flat angles C4'-P-C4' energy: -33.174 flat angles P-C4'-P energy: -26.808 tors. eta vs tors. theta energy: -50.095 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -581.674809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.674809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.022660 (E_RNA) where: Base-Base interactions energy: -419.040 where: short stacking energy: -158.654 Base-Backbone interact. energy: -0.003 local terms energy: -162.979474 where: bonds (distance) C4'-P energy: -29.262 bonds (distance) P-C4' energy: -29.874 flat angles C4'-P-C4' energy: -31.560 flat angles P-C4'-P energy: -25.190 tors. eta vs tors. theta energy: -47.092 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: 1 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -580.086731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.086731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.403523 (E_RNA) where: Base-Base interactions energy: -423.432 where: short stacking energy: -158.006 Base-Backbone interact. energy: -0.042 local terms energy: -156.928546 where: bonds (distance) C4'-P energy: -27.054 bonds (distance) P-C4' energy: -25.617 flat angles C4'-P-C4' energy: -30.274 flat angles P-C4'-P energy: -24.305 tors. eta vs tors. theta energy: -49.679 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: 5 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -573.164569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.164569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.584622 (E_RNA) where: Base-Base interactions energy: -415.968 where: short stacking energy: -154.261 Base-Backbone interact. energy: -0.003 local terms energy: -158.049390 where: bonds (distance) C4'-P energy: -25.548 bonds (distance) P-C4' energy: -25.212 flat angles C4'-P-C4' energy: -31.481 flat angles P-C4'-P energy: -26.667 tors. eta vs tors. theta energy: -49.141 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.436 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -556.378313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.378313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.738881 (E_RNA) where: Base-Base interactions energy: -405.870 where: short stacking energy: -152.528 Base-Backbone interact. energy: -0.005 local terms energy: -150.864001 where: bonds (distance) C4'-P energy: -20.658 bonds (distance) P-C4' energy: -27.163 flat angles C4'-P-C4' energy: -30.287 flat angles P-C4'-P energy: -22.283 tors. eta vs tors. theta energy: -50.472 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: 7 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -542.113464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.113464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.667021 (E_RNA) where: Base-Base interactions energy: -395.243 where: short stacking energy: -144.623 Base-Backbone interact. energy: -0.004 local terms energy: -149.283542 where: bonds (distance) C4'-P energy: -27.776 bonds (distance) P-C4' energy: -24.633 flat angles C4'-P-C4' energy: -28.062 flat angles P-C4'-P energy: -23.010 tors. eta vs tors. theta energy: -45.804 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.864 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -559.844337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.844337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.618016 (E_RNA) where: Base-Base interactions energy: -402.757 where: short stacking energy: -153.444 Base-Backbone interact. energy: -0.002 local terms energy: -157.858936 where: bonds (distance) C4'-P energy: -30.217 bonds (distance) P-C4' energy: -27.413 flat angles C4'-P-C4' energy: -27.712 flat angles P-C4'-P energy: -22.480 tors. eta vs tors. theta energy: -50.037 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -533.314887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.314887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.938752 (E_RNA) where: Base-Base interactions energy: -383.892 where: short stacking energy: -147.982 Base-Backbone interact. energy: -0.296 local terms energy: -150.225365 where: bonds (distance) C4'-P energy: -28.500 bonds (distance) P-C4' energy: -28.860 flat angles C4'-P-C4' energy: -29.761 flat angles P-C4'-P energy: -15.825 tors. eta vs tors. theta energy: -47.280 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.475 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -530.098066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.098066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.312235 (E_RNA) where: Base-Base interactions energy: -381.245 where: short stacking energy: -145.780 Base-Backbone interact. energy: -0.046 local terms energy: -149.021623 where: bonds (distance) C4'-P energy: -28.255 bonds (distance) P-C4' energy: -24.386 flat angles C4'-P-C4' energy: -28.039 flat angles P-C4'-P energy: -21.207 tors. eta vs tors. theta energy: -47.136 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: 10, replica: 10 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -529.438285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.438285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.649832 (E_RNA) where: Base-Base interactions energy: -392.922 where: short stacking energy: -153.390 Base-Backbone interact. energy: -0.007 local terms energy: -136.720695 where: bonds (distance) C4'-P energy: -19.548 bonds (distance) P-C4' energy: -16.706 flat angles C4'-P-C4' energy: -32.823 flat angles P-C4'-P energy: -17.151 tors. eta vs tors. theta energy: -50.493 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: 1, replica: 3 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -597.913903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.913903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.173653 (E_RNA) where: Base-Base interactions energy: -425.901 where: short stacking energy: -161.495 Base-Backbone interact. energy: -0.000 local terms energy: -173.388684 where: bonds (distance) C4'-P energy: -29.609 bonds (distance) P-C4' energy: -33.369 flat angles C4'-P-C4' energy: -31.146 flat angles P-C4'-P energy: -29.476 tors. eta vs tors. theta energy: -49.789 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.116 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -581.511275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.511275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.774906 (E_RNA) where: Base-Base interactions energy: -422.979 where: short stacking energy: -168.510 Base-Backbone interact. energy: -0.124 local terms energy: -158.671241 where: bonds (distance) C4'-P energy: -26.979 bonds (distance) P-C4' energy: -27.438 flat angles C4'-P-C4' energy: -28.982 flat angles P-C4'-P energy: -24.474 tors. eta vs tors. theta energy: -50.798 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: 3, replica: 6 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -575.503466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.503466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.602925 (E_RNA) where: Base-Base interactions energy: -416.988 where: short stacking energy: -158.336 Base-Backbone interact. energy: -0.003 local terms energy: -158.611349 where: bonds (distance) C4'-P energy: -25.952 bonds (distance) P-C4' energy: -28.826 flat angles C4'-P-C4' energy: -26.812 flat angles P-C4'-P energy: -26.904 tors. eta vs tors. theta energy: -50.117 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: 4, replica: 9 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -577.264391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.264391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.398438 (E_RNA) where: Base-Base interactions energy: -420.945 where: short stacking energy: -161.043 Base-Backbone interact. energy: -0.001 local terms energy: -156.453012 where: bonds (distance) C4'-P energy: -26.824 bonds (distance) P-C4' energy: -21.053 flat angles C4'-P-C4' energy: -34.929 flat angles P-C4'-P energy: -23.880 tors. eta vs tors. theta energy: -49.767 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: 5, replica: 5 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -561.741828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.741828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.220999 (E_RNA) where: Base-Base interactions energy: -411.324 where: short stacking energy: -155.907 Base-Backbone interact. energy: 0.340 local terms energy: -151.237839 where: bonds (distance) C4'-P energy: -25.051 bonds (distance) P-C4' energy: -23.357 flat angles C4'-P-C4' energy: -30.157 flat angles P-C4'-P energy: -20.964 tors. eta vs tors. theta energy: -51.708 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: 4 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -552.143303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.143303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.434431 (E_RNA) where: Base-Base interactions energy: -407.345 where: short stacking energy: -156.940 Base-Backbone interact. energy: -0.004 local terms energy: -145.561357 where: bonds (distance) C4'-P energy: -20.479 bonds (distance) P-C4' energy: -22.439 flat angles C4'-P-C4' energy: -33.324 flat angles P-C4'-P energy: -18.747 tors. eta vs tors. theta energy: -50.572 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.477 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -541.128547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.128547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.336886 (E_RNA) where: Base-Base interactions energy: -402.733 where: short stacking energy: -153.020 Base-Backbone interact. energy: -0.002 local terms energy: -138.725817 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -19.211 flat angles C4'-P-C4' energy: -26.424 flat angles P-C4'-P energy: -20.817 tors. eta vs tors. theta energy: -46.242 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -555.223755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.223755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.546037 (E_RNA) where: Base-Base interactions energy: -407.102 where: short stacking energy: -153.176 Base-Backbone interact. energy: -0.001 local terms energy: -149.449790 where: bonds (distance) C4'-P energy: -23.837 bonds (distance) P-C4' energy: -24.687 flat angles C4'-P-C4' energy: -27.934 flat angles P-C4'-P energy: -23.111 tors. eta vs tors. theta energy: -49.882 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.007 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -535.111080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.111080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.910291 (E_RNA) where: Base-Base interactions energy: -393.889 where: short stacking energy: -147.016 Base-Backbone interact. energy: -0.008 local terms energy: -142.013209 where: bonds (distance) C4'-P energy: -27.382 bonds (distance) P-C4' energy: -20.940 flat angles C4'-P-C4' energy: -25.937 flat angles P-C4'-P energy: -20.600 tors. eta vs tors. theta energy: -47.154 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -510.614438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.614438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.880521 (E_RNA) where: Base-Base interactions energy: -384.950 where: short stacking energy: -140.524 Base-Backbone interact. energy: -0.010 local terms energy: -125.919755 where: bonds (distance) C4'-P energy: -24.257 bonds (distance) P-C4' energy: -20.791 flat angles C4'-P-C4' energy: -21.325 flat angles P-C4'-P energy: -17.351 tors. eta vs tors. theta energy: -42.196 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -598.913139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.913139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.134119 (E_RNA) where: Base-Base interactions energy: -425.196 where: short stacking energy: -162.951 Base-Backbone interact. energy: -0.002 local terms energy: -173.935448 where: bonds (distance) C4'-P energy: -33.397 bonds (distance) P-C4' energy: -32.039 flat angles C4'-P-C4' energy: -32.889 flat angles P-C4'-P energy: -27.274 tors. eta vs tors. theta energy: -48.336 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: 1 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -587.055290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.055290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.296601 (E_RNA) where: Base-Base interactions energy: -432.924 where: short stacking energy: -166.435 Base-Backbone interact. energy: -0.005 local terms energy: -154.367623 where: bonds (distance) C4'-P energy: -22.781 bonds (distance) P-C4' energy: -21.780 flat angles C4'-P-C4' energy: -34.001 flat angles P-C4'-P energy: -25.478 tors. eta vs tors. theta energy: -50.327 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -576.146435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.146435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.656267 (E_RNA) where: Base-Base interactions energy: -425.872 where: short stacking energy: -165.438 Base-Backbone interact. energy: -0.003 local terms energy: -150.780840 where: bonds (distance) C4'-P energy: -20.839 bonds (distance) P-C4' energy: -26.826 flat angles C4'-P-C4' energy: -30.488 flat angles P-C4'-P energy: -23.031 tors. eta vs tors. theta energy: -49.598 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -567.663345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.663345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.192116 (E_RNA) where: Base-Base interactions energy: -412.568 where: short stacking energy: -162.377 Base-Backbone interact. energy: -0.026 local terms energy: -155.598316 where: bonds (distance) C4'-P energy: -29.795 bonds (distance) P-C4' energy: -21.423 flat angles C4'-P-C4' energy: -29.753 flat angles P-C4'-P energy: -22.429 tors. eta vs tors. theta energy: -52.198 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: 5, replica: 4 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -559.913873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.913873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.185283 (E_RNA) where: Base-Base interactions energy: -404.407 where: short stacking energy: -151.760 Base-Backbone interact. energy: -0.287 local terms energy: -155.490476 where: bonds (distance) C4'-P energy: -28.127 bonds (distance) P-C4' energy: -22.633 flat angles C4'-P-C4' energy: -29.844 flat angles P-C4'-P energy: -26.580 tors. eta vs tors. theta energy: -48.307 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: 6, replica: 5 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -558.462380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.462380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.965084 (E_RNA) where: Base-Base interactions energy: -408.493 where: short stacking energy: -155.302 Base-Backbone interact. energy: -0.129 local terms energy: -150.343409 where: bonds (distance) C4'-P energy: -21.733 bonds (distance) P-C4' energy: -28.484 flat angles C4'-P-C4' energy: -28.177 flat angles P-C4'-P energy: -21.535 tors. eta vs tors. theta energy: -50.414 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -546.577540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.577540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.285062 (E_RNA) where: Base-Base interactions energy: -405.028 where: short stacking energy: -156.346 Base-Backbone interact. energy: -0.001 local terms energy: -146.362062 where: bonds (distance) C4'-P energy: -17.579 bonds (distance) P-C4' energy: -25.188 flat angles C4'-P-C4' energy: -32.943 flat angles P-C4'-P energy: -21.164 tors. eta vs tors. theta energy: -49.488 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.106 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -536.579597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.579597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.980006 (E_RNA) where: Base-Base interactions energy: -394.041 where: short stacking energy: -149.816 Base-Backbone interact. energy: -0.002 local terms energy: -142.936697 where: bonds (distance) C4'-P energy: -26.807 bonds (distance) P-C4' energy: -26.044 flat angles C4'-P-C4' energy: -22.794 flat angles P-C4'-P energy: -20.962 tors. eta vs tors. theta energy: -46.330 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: 10 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -526.712609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.712609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.201227 (E_RNA) where: Base-Base interactions energy: -404.069 where: short stacking energy: -156.438 Base-Backbone interact. energy: -0.014 local terms energy: -123.118109 where: bonds (distance) C4'-P energy: -15.477 bonds (distance) P-C4' energy: -17.138 flat angles C4'-P-C4' energy: -31.116 flat angles P-C4'-P energy: -12.728 tors. eta vs tors. theta energy: -46.659 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: 10, replica: 8 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -527.762942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.762942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.050200 (E_RNA) where: Base-Base interactions energy: -393.207 where: short stacking energy: -147.485 Base-Backbone interact. energy: -0.011 local terms energy: -134.914072 where: bonds (distance) C4'-P energy: -23.042 bonds (distance) P-C4' energy: -17.021 flat angles C4'-P-C4' energy: -27.173 flat angles P-C4'-P energy: -20.133 tors. eta vs tors. theta energy: -47.545 Dist. restrs. and SS energy: 0.287 (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: 3 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -587.713422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.713422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.838785 (E_RNA) where: Base-Base interactions energy: -428.079 where: short stacking energy: -165.225 Base-Backbone interact. energy: -0.002 local terms energy: -159.757795 where: bonds (distance) C4'-P energy: -24.803 bonds (distance) P-C4' energy: -31.465 flat angles C4'-P-C4' energy: -31.505 flat angles P-C4'-P energy: -24.336 tors. eta vs tors. theta energy: -47.649 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: 1 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -587.508836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.508836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.124802 (E_RNA) where: Base-Base interactions energy: -423.874 where: short stacking energy: -164.864 Base-Backbone interact. energy: -0.042 local terms energy: -164.209241 where: bonds (distance) C4'-P energy: -30.412 bonds (distance) P-C4' energy: -27.679 flat angles C4'-P-C4' energy: -32.090 flat angles P-C4'-P energy: -21.376 tors. eta vs tors. theta energy: -52.652 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -577.146177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.146177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.358736 (E_RNA) where: Base-Base interactions energy: -418.009 where: short stacking energy: -162.945 Base-Backbone interact. energy: -0.003 local terms energy: -159.346765 where: bonds (distance) C4'-P energy: -28.382 bonds (distance) P-C4' energy: -20.516 flat angles C4'-P-C4' energy: -34.603 flat angles P-C4'-P energy: -26.305 tors. eta vs tors. theta energy: -49.541 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -583.336561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.336561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.642280 (E_RNA) where: Base-Base interactions energy: -418.991 where: short stacking energy: -165.175 Base-Backbone interact. energy: -0.001 local terms energy: -164.650710 where: bonds (distance) C4'-P energy: -28.529 bonds (distance) P-C4' energy: -26.381 flat angles C4'-P-C4' energy: -34.057 flat angles P-C4'-P energy: -26.063 tors. eta vs tors. theta energy: -49.621 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: 4 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -558.587656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.587656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.874364 (E_RNA) where: Base-Base interactions energy: -406.635 where: short stacking energy: -155.437 Base-Backbone interact. energy: -0.004 local terms energy: -152.234873 where: bonds (distance) C4'-P energy: -27.234 bonds (distance) P-C4' energy: -26.575 flat angles C4'-P-C4' energy: -31.102 flat angles P-C4'-P energy: -20.229 tors. eta vs tors. theta energy: -47.096 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: 6, replica: 2 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -550.993696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.993696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.408207 (E_RNA) where: Base-Base interactions energy: -406.350 where: short stacking energy: -155.070 Base-Backbone interact. energy: -0.001 local terms energy: -145.057160 where: bonds (distance) C4'-P energy: -19.351 bonds (distance) P-C4' energy: -27.000 flat angles C4'-P-C4' energy: -28.921 flat angles P-C4'-P energy: -22.095 tors. eta vs tors. theta energy: -47.690 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -555.023330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.023330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.665571 (E_RNA) where: Base-Base interactions energy: -396.507 where: short stacking energy: -152.905 Base-Backbone interact. energy: -0.080 local terms energy: -159.079046 where: bonds (distance) C4'-P energy: -31.624 bonds (distance) P-C4' energy: -30.151 flat angles C4'-P-C4' energy: -31.229 flat angles P-C4'-P energy: -18.830 tors. eta vs tors. theta energy: -47.246 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -543.292835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.292835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.445097 (E_RNA) where: Base-Base interactions energy: -402.727 where: short stacking energy: -151.262 Base-Backbone interact. energy: -0.028 local terms energy: -141.013298 where: bonds (distance) C4'-P energy: -25.388 bonds (distance) P-C4' energy: -18.479 flat angles C4'-P-C4' energy: -28.008 flat angles P-C4'-P energy: -20.407 tors. eta vs tors. theta energy: -48.731 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.323 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -533.297435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.297435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.639035 (E_RNA) where: Base-Base interactions energy: -404.408 where: short stacking energy: -151.073 Base-Backbone interact. energy: -0.008 local terms energy: -129.222958 where: bonds (distance) C4'-P energy: -16.262 bonds (distance) P-C4' energy: -25.775 flat angles C4'-P-C4' energy: -19.556 flat angles P-C4'-P energy: -20.715 tors. eta vs tors. theta energy: -46.914 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -531.281682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.281682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.624516 (E_RNA) where: Base-Base interactions energy: -390.641 where: short stacking energy: -151.159 Base-Backbone interact. energy: -0.239 local terms energy: -142.058801 where: bonds (distance) C4'-P energy: -24.503 bonds (distance) P-C4' energy: -24.319 flat angles C4'-P-C4' energy: -25.899 flat angles P-C4'-P energy: -20.424 tors. eta vs tors. theta energy: -46.913 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.314 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -590.555414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.555414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.678049 (E_RNA) where: Base-Base interactions energy: -431.391 where: short stacking energy: -162.674 Base-Backbone interact. energy: -0.008 local terms energy: -159.279817 where: bonds (distance) C4'-P energy: -24.708 bonds (distance) P-C4' energy: -26.594 flat angles C4'-P-C4' energy: -33.022 flat angles P-C4'-P energy: -24.267 tors. eta vs tors. theta energy: -50.689 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: 2, replica: 1 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -584.148907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.148907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.422811 (E_RNA) where: Base-Base interactions energy: -427.071 where: short stacking energy: -164.180 Base-Backbone interact. energy: -0.042 local terms energy: -157.309446 where: bonds (distance) C4'-P energy: -20.163 bonds (distance) P-C4' energy: -28.132 flat angles C4'-P-C4' energy: -32.289 flat angles P-C4'-P energy: -25.630 tors. eta vs tors. theta energy: -51.096 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: 400 Temperature: 1.000000 Total energy: -570.030691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.030691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.472267 (E_RNA) where: Base-Base interactions energy: -408.203 where: short stacking energy: -154.815 Base-Backbone interact. energy: -0.042 local terms energy: -162.226960 where: bonds (distance) C4'-P energy: -29.399 bonds (distance) P-C4' energy: -32.029 flat angles C4'-P-C4' energy: -28.039 flat angles P-C4'-P energy: -24.088 tors. eta vs tors. theta energy: -48.673 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: 6 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -573.065180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.065180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.345364 (E_RNA) where: Base-Base interactions energy: -424.991 where: short stacking energy: -161.322 Base-Backbone interact. energy: -0.001 local terms energy: -148.353436 where: bonds (distance) C4'-P energy: -24.885 bonds (distance) P-C4' energy: -21.269 flat angles C4'-P-C4' energy: -28.680 flat angles P-C4'-P energy: -23.982 tors. eta vs tors. theta energy: -49.538 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: 2 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -559.036504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.036504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.202804 (E_RNA) where: Base-Base interactions energy: -417.179 where: short stacking energy: -161.103 Base-Backbone interact. energy: -0.003 local terms energy: -142.020923 where: bonds (distance) C4'-P energy: -23.682 bonds (distance) P-C4' energy: -24.954 flat angles C4'-P-C4' energy: -26.933 flat angles P-C4'-P energy: -19.486 tors. eta vs tors. theta energy: -46.966 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -559.852334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.852334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.177725 (E_RNA) where: Base-Base interactions energy: -405.648 where: short stacking energy: -155.466 Base-Backbone interact. energy: -0.002 local terms energy: -154.924627 where: bonds (distance) C4'-P energy: -26.873 bonds (distance) P-C4' energy: -28.785 flat angles C4'-P-C4' energy: -32.456 flat angles P-C4'-P energy: -16.403 tors. eta vs tors. theta energy: -50.407 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.398 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -539.138702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.138702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.676701 (E_RNA) where: Base-Base interactions energy: -388.981 where: short stacking energy: -143.709 Base-Backbone interact. energy: -0.001 local terms energy: -153.200716 where: bonds (distance) C4'-P energy: -22.198 bonds (distance) P-C4' energy: -27.422 flat angles C4'-P-C4' energy: -29.509 flat angles P-C4'-P energy: -25.138 tors. eta vs tors. theta energy: -48.933 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.505 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -541.622663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.622663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.819849 (E_RNA) where: Base-Base interactions energy: -394.213 where: short stacking energy: -157.537 Base-Backbone interact. energy: -0.006 local terms energy: -147.601427 where: bonds (distance) C4'-P energy: -18.832 bonds (distance) P-C4' energy: -30.433 flat angles C4'-P-C4' energy: -23.300 flat angles P-C4'-P energy: -26.943 tors. eta vs tors. theta energy: -48.094 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: 8 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -549.506582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.506582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.862345 (E_RNA) where: Base-Base interactions energy: -404.312 where: short stacking energy: -152.387 Base-Backbone interact. energy: -0.283 local terms energy: -145.267654 where: bonds (distance) C4'-P energy: -20.766 bonds (distance) P-C4' energy: -24.453 flat angles C4'-P-C4' energy: -31.601 flat angles P-C4'-P energy: -18.424 tors. eta vs tors. theta energy: -50.023 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -522.087903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.087903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.554705 (E_RNA) where: Base-Base interactions energy: -384.153 where: short stacking energy: -143.262 Base-Backbone interact. energy: -0.284 local terms energy: -138.117741 where: bonds (distance) C4'-P energy: -17.378 bonds (distance) P-C4' energy: -30.505 flat angles C4'-P-C4' energy: -28.967 flat angles P-C4'-P energy: -18.080 tors. eta vs tors. theta energy: -43.188 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: 1, replica: 3 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -589.798521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.798521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.033991 (E_RNA) where: Base-Base interactions energy: -423.648 where: short stacking energy: -168.043 Base-Backbone interact. energy: -0.001 local terms energy: -166.385359 where: bonds (distance) C4'-P energy: -29.765 bonds (distance) P-C4' energy: -27.897 flat angles C4'-P-C4' energy: -31.654 flat angles P-C4'-P energy: -25.659 tors. eta vs tors. theta energy: -51.410 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: 2, replica: 9 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -583.926699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.926699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.368233 (E_RNA) where: Base-Base interactions energy: -429.752 where: short stacking energy: -165.571 Base-Backbone interact. energy: -0.487 local terms energy: -154.129640 where: bonds (distance) C4'-P energy: -27.904 bonds (distance) P-C4' energy: -18.138 flat angles C4'-P-C4' energy: -33.022 flat angles P-C4'-P energy: -22.389 tors. eta vs tors. theta energy: -52.676 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: 1 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -576.435121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.435121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.550242 (E_RNA) where: Base-Base interactions energy: -421.004 where: short stacking energy: -159.120 Base-Backbone interact. energy: -0.041 local terms energy: -155.504985 where: bonds (distance) C4'-P energy: -27.278 bonds (distance) P-C4' energy: -23.885 flat angles C4'-P-C4' energy: -29.372 flat angles P-C4'-P energy: -24.586 tors. eta vs tors. theta energy: -50.384 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: 2 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -561.610053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.610053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.927604 (E_RNA) where: Base-Base interactions energy: -417.738 where: short stacking energy: -161.046 Base-Backbone interact. energy: -0.001 local terms energy: -145.679054 where: bonds (distance) C4'-P energy: -23.645 bonds (distance) P-C4' energy: -21.611 flat angles C4'-P-C4' energy: -29.944 flat angles P-C4'-P energy: -21.690 tors. eta vs tors. theta energy: -48.789 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.491 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -564.847299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.847299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.027861 (E_RNA) where: Base-Base interactions energy: -422.268 where: short stacking energy: -159.674 Base-Backbone interact. energy: -0.001 local terms energy: -142.758782 where: bonds (distance) C4'-P energy: -21.449 bonds (distance) P-C4' energy: -25.190 flat angles C4'-P-C4' energy: -27.522 flat angles P-C4'-P energy: -19.595 tors. eta vs tors. theta energy: -49.002 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -562.775397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.775397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.015419 (E_RNA) where: Base-Base interactions energy: -413.983 where: short stacking energy: -155.546 Base-Backbone interact. energy: -0.002 local terms energy: -151.509069 where: bonds (distance) C4'-P energy: -22.564 bonds (distance) P-C4' energy: -24.354 flat angles C4'-P-C4' energy: -34.485 flat angles P-C4'-P energy: -20.554 tors. eta vs tors. theta energy: -49.552 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.479 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -542.262824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.262824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.332206 (E_RNA) where: Base-Base interactions energy: -400.847 where: short stacking energy: -148.507 Base-Backbone interact. energy: 0.480 local terms energy: -141.965477 where: bonds (distance) C4'-P energy: -23.207 bonds (distance) P-C4' energy: -25.691 flat angles C4'-P-C4' energy: -27.902 flat angles P-C4'-P energy: -15.816 tors. eta vs tors. theta energy: -49.350 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: 8 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -546.235308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.235308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.781066 (E_RNA) where: Base-Base interactions energy: -403.466 where: short stacking energy: -152.206 Base-Backbone interact. energy: -0.211 local terms energy: -143.103610 where: bonds (distance) C4'-P energy: -25.608 bonds (distance) P-C4' energy: -24.626 flat angles C4'-P-C4' energy: -26.694 flat angles P-C4'-P energy: -18.651 tors. eta vs tors. theta energy: -47.524 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: 9, replica: 5 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -537.023443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.023443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.214431 (E_RNA) where: Base-Base interactions energy: -403.746 where: short stacking energy: -153.797 Base-Backbone interact. energy: -0.001 local terms energy: -133.468230 where: bonds (distance) C4'-P energy: -11.946 bonds (distance) P-C4' energy: -22.566 flat angles C4'-P-C4' energy: -28.115 flat angles P-C4'-P energy: -22.653 tors. eta vs tors. theta energy: -48.189 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: 10, replica: 10 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -511.913092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.913092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.270106 (E_RNA) where: Base-Base interactions energy: -377.671 where: short stacking energy: -143.793 Base-Backbone interact. energy: -0.241 local terms energy: -134.358372 where: bonds (distance) C4'-P energy: -21.985 bonds (distance) P-C4' energy: -22.661 flat angles C4'-P-C4' energy: -23.629 flat angles P-C4'-P energy: -19.507 tors. eta vs tors. theta energy: -46.576 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: 1, replica: 9 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -598.198322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.198322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.587760 (E_RNA) where: Base-Base interactions energy: -432.480 where: short stacking energy: -166.624 Base-Backbone interact. energy: -0.004 local terms energy: -166.102956 where: bonds (distance) C4'-P energy: -31.563 bonds (distance) P-C4' energy: -22.101 flat angles C4'-P-C4' energy: -32.939 flat angles P-C4'-P energy: -28.145 tors. eta vs tors. theta energy: -51.354 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -587.594071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.594071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.867711 (E_RNA) where: Base-Base interactions energy: -425.459 where: short stacking energy: -162.159 Base-Backbone interact. energy: -0.123 local terms energy: -162.285181 where: bonds (distance) C4'-P energy: -29.037 bonds (distance) P-C4' energy: -29.329 flat angles C4'-P-C4' energy: -30.110 flat angles P-C4'-P energy: -24.007 tors. eta vs tors. theta energy: -49.802 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: 2 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -563.784154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.784154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.230059 (E_RNA) where: Base-Base interactions energy: -412.898 where: short stacking energy: -154.165 Base-Backbone interact. energy: -0.002 local terms energy: -151.330434 where: bonds (distance) C4'-P energy: -27.666 bonds (distance) P-C4' energy: -24.796 flat angles C4'-P-C4' energy: -28.915 flat angles P-C4'-P energy: -20.040 tors. eta vs tors. theta energy: -49.914 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -577.582382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.582382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.937022 (E_RNA) where: Base-Base interactions energy: -416.116 where: short stacking energy: -157.784 Base-Backbone interact. energy: -0.000 local terms energy: -161.820726 where: bonds (distance) C4'-P energy: -26.670 bonds (distance) P-C4' energy: -30.109 flat angles C4'-P-C4' energy: -32.590 flat angles P-C4'-P energy: -23.214 tors. eta vs tors. theta energy: -49.238 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: 6 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -560.887941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.887941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.133165 (E_RNA) where: Base-Base interactions energy: -414.644 where: short stacking energy: -153.518 Base-Backbone interact. energy: -0.002 local terms energy: -146.487411 where: bonds (distance) C4'-P energy: -19.773 bonds (distance) P-C4' energy: -25.727 flat angles C4'-P-C4' energy: -28.443 flat angles P-C4'-P energy: -24.264 tors. eta vs tors. theta energy: -48.281 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: 4 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -551.619451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.619451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.099529 (E_RNA) where: Base-Base interactions energy: -407.418 where: short stacking energy: -156.439 Base-Backbone interact. energy: 2.092 local terms energy: -149.986311 where: bonds (distance) C4'-P energy: -19.523 bonds (distance) P-C4' energy: -30.841 flat angles C4'-P-C4' energy: -28.927 flat angles P-C4'-P energy: -23.194 tors. eta vs tors. theta energy: -47.502 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.212 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -554.731857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.731857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.466932 (E_RNA) where: Base-Base interactions energy: -403.029 where: short stacking energy: -154.642 Base-Backbone interact. energy: -0.001 local terms energy: -152.437092 where: bonds (distance) C4'-P energy: -27.916 bonds (distance) P-C4' energy: -19.358 flat angles C4'-P-C4' energy: -34.039 flat angles P-C4'-P energy: -23.555 tors. eta vs tors. theta energy: -47.570 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: 8, replica: 7 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -549.026975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.026975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.254951 (E_RNA) where: Base-Base interactions energy: -417.827 where: short stacking energy: -159.725 Base-Backbone interact. energy: 0.056 local terms energy: -131.483174 where: bonds (distance) C4'-P energy: -21.031 bonds (distance) P-C4' energy: -16.709 flat angles C4'-P-C4' energy: -27.914 flat angles P-C4'-P energy: -17.960 tors. eta vs tors. theta energy: -47.869 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: 9, replica: 10 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -525.637113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.637113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.066289 (E_RNA) where: Base-Base interactions energy: -383.244 where: short stacking energy: -140.365 Base-Backbone interact. energy: -0.012 local terms energy: -142.811087 where: bonds (distance) C4'-P energy: -23.551 bonds (distance) P-C4' energy: -21.510 flat angles C4'-P-C4' energy: -28.486 flat angles P-C4'-P energy: -22.327 tors. eta vs tors. theta energy: -46.937 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: 5 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -534.556896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.556896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.724600 (E_RNA) where: Base-Base interactions energy: -397.342 where: short stacking energy: -151.299 Base-Backbone interact. energy: -0.110 local terms energy: -137.272108 where: bonds (distance) C4'-P energy: -24.576 bonds (distance) P-C4' energy: -15.295 flat angles C4'-P-C4' energy: -24.946 flat angles P-C4'-P energy: -23.792 tors. eta vs tors. theta energy: -48.664 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: 1, replica: 9 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -594.342184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.342184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.772530 (E_RNA) where: Base-Base interactions energy: -426.397 where: short stacking energy: -165.324 Base-Backbone interact. energy: -0.000 local terms energy: -168.375019 where: bonds (distance) C4'-P energy: -28.985 bonds (distance) P-C4' energy: -29.108 flat angles C4'-P-C4' energy: -34.472 flat angles P-C4'-P energy: -24.935 tors. eta vs tors. theta energy: -50.874 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -585.459338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.459338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.959751 (E_RNA) where: Base-Base interactions energy: -426.568 where: short stacking energy: -165.139 Base-Backbone interact. energy: -0.002 local terms energy: -159.481873 where: bonds (distance) C4'-P energy: -23.494 bonds (distance) P-C4' energy: -30.773 flat angles C4'-P-C4' energy: -32.436 flat angles P-C4'-P energy: -23.340 tors. eta vs tors. theta energy: -49.438 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -582.798725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.798725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.154447 (E_RNA) where: Base-Base interactions energy: -422.254 where: short stacking energy: -158.029 Base-Backbone interact. energy: -0.000 local terms energy: -160.900104 where: bonds (distance) C4'-P energy: -25.166 bonds (distance) P-C4' energy: -27.748 flat angles C4'-P-C4' energy: -33.015 flat angles P-C4'-P energy: -25.595 tors. eta vs tors. theta energy: -49.377 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: 4, replica: 6 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -565.557873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.557873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.799756 (E_RNA) where: Base-Base interactions energy: -412.780 where: short stacking energy: -154.277 Base-Backbone interact. energy: -0.005 local terms energy: -153.015184 where: bonds (distance) C4'-P energy: -22.524 bonds (distance) P-C4' energy: -24.890 flat angles C4'-P-C4' energy: -31.517 flat angles P-C4'-P energy: -23.257 tors. eta vs tors. theta energy: -50.827 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: 403 Temperature: 1.100000 Total energy: -571.846745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.846745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.918730 (E_RNA) where: Base-Base interactions energy: -414.753 where: short stacking energy: -156.094 Base-Backbone interact. energy: -0.239 local terms energy: -156.926273 where: bonds (distance) C4'-P energy: -19.195 bonds (distance) P-C4' energy: -27.618 flat angles C4'-P-C4' energy: -31.680 flat angles P-C4'-P energy: -27.490 tors. eta vs tors. theta energy: -50.944 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: 6, replica: 8 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -571.312838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.312838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.411346 (E_RNA) where: Base-Base interactions energy: -424.569 where: short stacking energy: -164.635 Base-Backbone interact. energy: -0.002 local terms energy: -146.839922 where: bonds (distance) C4'-P energy: -19.721 bonds (distance) P-C4' energy: -19.489 flat angles C4'-P-C4' energy: -32.965 flat angles P-C4'-P energy: -25.642 tors. eta vs tors. theta energy: -49.023 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -538.500433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.500433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.697123 (E_RNA) where: Base-Base interactions energy: -403.721 where: short stacking energy: -150.729 Base-Backbone interact. energy: -0.002 local terms energy: -142.910468 where: bonds (distance) C4'-P energy: -24.557 bonds (distance) P-C4' energy: -23.082 flat angles C4'-P-C4' energy: -27.464 flat angles P-C4'-P energy: -20.150 tors. eta vs tors. theta energy: -47.658 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 7.936 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -526.103755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.103755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.613094 (E_RNA) where: Base-Base interactions energy: -394.587 where: short stacking energy: -151.573 Base-Backbone interact. energy: 0.563 local terms energy: -132.589066 where: bonds (distance) C4'-P energy: -28.066 bonds (distance) P-C4' energy: -15.971 flat angles C4'-P-C4' energy: -21.891 flat angles P-C4'-P energy: -19.794 tors. eta vs tors. theta energy: -46.867 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: 9, replica: 7 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -520.774144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.774144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.032263 (E_RNA) where: Base-Base interactions energy: -391.994 where: short stacking energy: -145.449 Base-Backbone interact. energy: -0.008 local terms energy: -130.463125 where: bonds (distance) C4'-P energy: -20.930 bonds (distance) P-C4' energy: -20.676 flat angles C4'-P-C4' energy: -26.987 flat angles P-C4'-P energy: -13.273 tors. eta vs tors. theta energy: -48.597 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.433 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -532.225507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.225507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.652607 (E_RNA) where: Base-Base interactions energy: -394.065 where: short stacking energy: -145.161 Base-Backbone interact. energy: 1.389 local terms energy: -139.976536 where: bonds (distance) C4'-P energy: -18.475 bonds (distance) P-C4' energy: -24.555 flat angles C4'-P-C4' energy: -27.318 flat angles P-C4'-P energy: -21.059 tors. eta vs tors. theta energy: -48.570 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: 1, replica: 2 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -590.574581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.574581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.748601 (E_RNA) where: Base-Base interactions energy: -423.392 where: short stacking energy: -163.231 Base-Backbone interact. energy: -0.001 local terms energy: -167.613539 where: bonds (distance) C4'-P energy: -29.823 bonds (distance) P-C4' energy: -27.287 flat angles C4'-P-C4' energy: -33.189 flat angles P-C4'-P energy: -24.924 tors. eta vs tors. theta energy: -52.391 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -588.277787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.277787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.589379 (E_RNA) where: Base-Base interactions energy: -421.255 where: short stacking energy: -161.204 Base-Backbone interact. energy: -0.002 local terms energy: -167.332599 where: bonds (distance) C4'-P energy: -29.008 bonds (distance) P-C4' energy: -28.942 flat angles C4'-P-C4' energy: -34.673 flat angles P-C4'-P energy: -23.617 tors. eta vs tors. theta energy: -51.093 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: 6 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -573.155214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.155214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.225105 (E_RNA) where: Base-Base interactions energy: -420.824 where: short stacking energy: -160.015 Base-Backbone interact. energy: -0.006 local terms energy: -152.395799 where: bonds (distance) C4'-P energy: -23.908 bonds (distance) P-C4' energy: -26.785 flat angles C4'-P-C4' energy: -29.406 flat angles P-C4'-P energy: -22.425 tors. eta vs tors. theta energy: -49.872 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: 3 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -569.096025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.096025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.380536 (E_RNA) where: Base-Base interactions energy: -413.561 where: short stacking energy: -154.365 Base-Backbone interact. energy: -0.002 local terms energy: -155.818402 where: bonds (distance) C4'-P energy: -24.670 bonds (distance) P-C4' energy: -27.363 flat angles C4'-P-C4' energy: -31.393 flat angles P-C4'-P energy: -22.935 tors. eta vs tors. theta energy: -49.457 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -564.839916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.839916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.623874 (E_RNA) where: Base-Base interactions energy: -411.861 where: short stacking energy: -163.078 Base-Backbone interact. energy: -0.002 local terms energy: -153.760623 where: bonds (distance) C4'-P energy: -30.780 bonds (distance) P-C4' energy: -20.864 flat angles C4'-P-C4' energy: -30.381 flat angles P-C4'-P energy: -22.542 tors. eta vs tors. theta energy: -49.194 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: 404 Temperature: 1.150000 Total energy: -558.995536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.995536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.350366 (E_RNA) where: Base-Base interactions energy: -402.299 where: short stacking energy: -153.397 Base-Backbone interact. energy: -0.321 local terms energy: -156.730482 where: bonds (distance) C4'-P energy: -26.017 bonds (distance) P-C4' energy: -19.539 flat angles C4'-P-C4' energy: -34.507 flat angles P-C4'-P energy: -25.473 tors. eta vs tors. theta energy: -51.194 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: 7, replica: 10 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -542.031267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.031267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.290443 (E_RNA) where: Base-Base interactions energy: -397.998 where: short stacking energy: -144.977 Base-Backbone interact. energy: -0.009 local terms energy: -144.283987 where: bonds (distance) C4'-P energy: -22.538 bonds (distance) P-C4' energy: -26.550 flat angles C4'-P-C4' energy: -25.948 flat angles P-C4'-P energy: -21.703 tors. eta vs tors. theta energy: -47.545 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: 8, replica: 4 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -537.727190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.727190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.117190 (E_RNA) where: Base-Base interactions energy: -394.789 where: short stacking energy: -146.520 Base-Backbone interact. energy: -0.284 local terms energy: -144.250869 where: bonds (distance) C4'-P energy: -24.217 bonds (distance) P-C4' energy: -18.677 flat angles C4'-P-C4' energy: -30.999 flat angles P-C4'-P energy: -22.488 tors. eta vs tors. theta energy: -47.870 Dist. restrs. and SS energy: 1.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -526.335314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.335314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.640638 (E_RNA) where: Base-Base interactions energy: -385.232 where: short stacking energy: -144.702 Base-Backbone interact. energy: -0.006 local terms energy: -141.402694 where: bonds (distance) C4'-P energy: -18.396 bonds (distance) P-C4' energy: -27.160 flat angles C4'-P-C4' energy: -28.979 flat angles P-C4'-P energy: -24.747 tors. eta vs tors. theta energy: -42.120 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: 7 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -519.874527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.874527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.633458 (E_RNA) where: Base-Base interactions energy: -382.304 where: short stacking energy: -137.886 Base-Backbone interact. energy: -0.049 local terms energy: -138.280398 where: bonds (distance) C4'-P energy: -24.022 bonds (distance) P-C4' energy: -27.092 flat angles C4'-P-C4' energy: -22.724 flat angles P-C4'-P energy: -20.316 tors. eta vs tors. theta energy: -44.126 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: 2 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -591.297597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.297597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.556137 (E_RNA) where: Base-Base interactions energy: -427.795 where: short stacking energy: -160.231 Base-Backbone interact. energy: -0.010 local terms energy: -166.304138 where: bonds (distance) C4'-P energy: -25.808 bonds (distance) P-C4' energy: -29.560 flat angles C4'-P-C4' energy: -33.959 flat angles P-C4'-P energy: -26.698 tors. eta vs tors. theta energy: -50.278 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.553 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -575.740893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.740893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.889991 (E_RNA) where: Base-Base interactions energy: -413.187 where: short stacking energy: -155.700 Base-Backbone interact. energy: -0.486 local terms energy: -162.216879 where: bonds (distance) C4'-P energy: -31.162 bonds (distance) P-C4' energy: -26.502 flat angles C4'-P-C4' energy: -28.783 flat angles P-C4'-P energy: -25.150 tors. eta vs tors. theta energy: -50.619 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -585.787460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.787460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.028660 (E_RNA) where: Base-Base interactions energy: -420.502 where: short stacking energy: -159.020 Base-Backbone interact. energy: -0.005 local terms energy: -165.521312 where: bonds (distance) C4'-P energy: -26.851 bonds (distance) P-C4' energy: -30.622 flat angles C4'-P-C4' energy: -31.832 flat angles P-C4'-P energy: -24.940 tors. eta vs tors. theta energy: -51.276 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: 3 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -569.541688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.541688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.575816 (E_RNA) where: Base-Base interactions energy: -409.529 where: short stacking energy: -151.098 Base-Backbone interact. energy: -0.002 local terms energy: -160.044878 where: bonds (distance) C4'-P energy: -25.116 bonds (distance) P-C4' energy: -30.631 flat angles C4'-P-C4' energy: -30.994 flat angles P-C4'-P energy: -22.634 tors. eta vs tors. theta energy: -50.670 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: 8 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -564.786878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.786878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.284353 (E_RNA) where: Base-Base interactions energy: -418.684 where: short stacking energy: -161.575 Base-Backbone interact. energy: -0.043 local terms energy: -147.592786 where: bonds (distance) C4'-P energy: -27.941 bonds (distance) P-C4' energy: -22.553 flat angles C4'-P-C4' energy: -29.737 flat angles P-C4'-P energy: -17.050 tors. eta vs tors. theta energy: -50.312 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.035 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -555.661752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.661752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.849487 (E_RNA) where: Base-Base interactions energy: -411.821 where: short stacking energy: -155.361 Base-Backbone interact. energy: 0.058 local terms energy: -144.086530 where: bonds (distance) C4'-P energy: -21.315 bonds (distance) P-C4' energy: -20.967 flat angles C4'-P-C4' energy: -27.962 flat angles P-C4'-P energy: -25.680 tors. eta vs tors. theta energy: -48.164 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: 1 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -557.457261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.457261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.733625 (E_RNA) where: Base-Base interactions energy: -411.717 where: short stacking energy: -157.695 Base-Backbone interact. energy: -0.042 local terms energy: -145.974753 where: bonds (distance) C4'-P energy: -26.765 bonds (distance) P-C4' energy: -25.133 flat angles C4'-P-C4' energy: -21.697 flat angles P-C4'-P energy: -22.857 tors. eta vs tors. theta energy: -49.523 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: 5 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -534.287267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.287267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.884056 (E_RNA) where: Base-Base interactions energy: -400.515 where: short stacking energy: -155.465 Base-Backbone interact. energy: -0.151 local terms energy: -134.218149 where: bonds (distance) C4'-P energy: -15.969 bonds (distance) P-C4' energy: -28.105 flat angles C4'-P-C4' energy: -27.230 flat angles P-C4'-P energy: -15.050 tors. eta vs tors. theta energy: -47.864 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: 4 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -532.216191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.216191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.372317 (E_RNA) where: Base-Base interactions energy: -397.245 where: short stacking energy: -152.947 Base-Backbone interact. energy: -0.004 local terms energy: -136.556037 where: bonds (distance) C4'-P energy: -16.596 bonds (distance) P-C4' energy: -18.619 flat angles C4'-P-C4' energy: -30.172 flat angles P-C4'-P energy: -23.183 tors. eta vs tors. theta energy: -47.987 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.433 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -551.151200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.151200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.773498 (E_RNA) where: Base-Base interactions energy: -411.026 where: short stacking energy: -155.386 Base-Backbone interact. energy: -0.005 local terms energy: -141.838594 where: bonds (distance) C4'-P energy: -26.116 bonds (distance) P-C4' energy: -22.049 flat angles C4'-P-C4' energy: -23.762 flat angles P-C4'-P energy: -21.300 tors. eta vs tors. theta energy: -48.612 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.096 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -595.901592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.901592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.199707 (E_RNA) where: Base-Base interactions energy: -419.893 where: short stacking energy: -161.204 Base-Backbone interact. energy: -0.004 local terms energy: -176.302247 where: bonds (distance) C4'-P energy: -29.158 bonds (distance) P-C4' energy: -34.024 flat angles C4'-P-C4' energy: -35.963 flat angles P-C4'-P energy: -26.762 tors. eta vs tors. theta energy: -50.396 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -577.384938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.384938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.104788 (E_RNA) where: Base-Base interactions energy: -412.591 where: short stacking energy: -157.141 Base-Backbone interact. energy: -0.005 local terms energy: -165.508623 where: bonds (distance) C4'-P energy: -30.374 bonds (distance) P-C4' energy: -26.881 flat angles C4'-P-C4' energy: -32.811 flat angles P-C4'-P energy: -25.305 tors. eta vs tors. theta energy: -50.137 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -589.593982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.593982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.873269 (E_RNA) where: Base-Base interactions energy: -432.303 where: short stacking energy: -166.626 Base-Backbone interact. energy: -0.002 local terms energy: -157.568071 where: bonds (distance) C4'-P energy: -21.689 bonds (distance) P-C4' energy: -25.082 flat angles C4'-P-C4' energy: -35.314 flat angles P-C4'-P energy: -23.491 tors. eta vs tors. theta energy: -51.993 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: 3 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -571.995374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.995374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.565437 (E_RNA) where: Base-Base interactions energy: -416.338 where: short stacking energy: -159.576 Base-Backbone interact. energy: -0.067 local terms energy: -156.160294 where: bonds (distance) C4'-P energy: -19.714 bonds (distance) P-C4' energy: -26.201 flat angles C4'-P-C4' energy: -33.928 flat angles P-C4'-P energy: -25.584 tors. eta vs tors. theta energy: -50.734 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -560.022520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.022520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.574449 (E_RNA) where: Base-Base interactions energy: -406.921 where: short stacking energy: -156.101 Base-Backbone interact. energy: -0.001 local terms energy: -153.652904 where: bonds (distance) C4'-P energy: -27.772 bonds (distance) P-C4' energy: -29.130 flat angles C4'-P-C4' energy: -27.767 flat angles P-C4'-P energy: -20.900 tors. eta vs tors. theta energy: -48.085 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: 6, replica: 8 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -559.058970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.058970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.797084 (E_RNA) where: Base-Base interactions energy: -404.780 where: short stacking energy: -149.814 Base-Backbone interact. energy: -0.002 local terms energy: -155.014479 where: bonds (distance) C4'-P energy: -26.433 bonds (distance) P-C4' energy: -25.468 flat angles C4'-P-C4' energy: -32.743 flat angles P-C4'-P energy: -19.253 tors. eta vs tors. theta energy: -51.117 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: 7, replica: 5 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -545.265152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.265152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.680458 (E_RNA) where: Base-Base interactions energy: -404.388 where: short stacking energy: -151.202 Base-Backbone interact. energy: -0.006 local terms energy: -141.286908 where: bonds (distance) C4'-P energy: -19.675 bonds (distance) P-C4' energy: -20.054 flat angles C4'-P-C4' energy: -32.709 flat angles P-C4'-P energy: -21.212 tors. eta vs tors. theta energy: -47.637 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -553.143183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.143183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.563812 (E_RNA) where: Base-Base interactions energy: -407.781 where: short stacking energy: -153.774 Base-Backbone interact. energy: -0.575 local terms energy: -145.207903 where: bonds (distance) C4'-P energy: -18.408 bonds (distance) P-C4' energy: -20.788 flat angles C4'-P-C4' energy: -28.249 flat angles P-C4'-P energy: -27.623 tors. eta vs tors. theta energy: -50.140 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: 7 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -541.502467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.502467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.137996 (E_RNA) where: Base-Base interactions energy: -394.805 where: short stacking energy: -152.676 Base-Backbone interact. energy: -0.084 local terms energy: -147.469698 where: bonds (distance) C4'-P energy: -25.932 bonds (distance) P-C4' energy: -22.720 flat angles C4'-P-C4' energy: -29.237 flat angles P-C4'-P energy: -19.894 tors. eta vs tors. theta energy: -49.686 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -523.976479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.976479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.220433 (E_RNA) where: Base-Base interactions energy: -391.599 where: short stacking energy: -144.934 Base-Backbone interact. energy: -0.021 local terms energy: -137.999409 where: bonds (distance) C4'-P energy: -24.082 bonds (distance) P-C4' energy: -24.718 flat angles C4'-P-C4' energy: -27.133 flat angles P-C4'-P energy: -15.787 tors. eta vs tors. theta energy: -46.280 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.400 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -598.643853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.643853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.684512 (E_RNA) where: Base-Base interactions energy: -422.770 where: short stacking energy: -161.499 Base-Backbone interact. energy: -0.171 local terms energy: -175.743275 where: bonds (distance) C4'-P energy: -28.690 bonds (distance) P-C4' energy: -32.597 flat angles C4'-P-C4' energy: -33.786 flat angles P-C4'-P energy: -26.326 tors. eta vs tors. theta energy: -54.344 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: 9 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -589.847081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.847081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.184572 (E_RNA) where: Base-Base interactions energy: -419.136 where: short stacking energy: -153.789 Base-Backbone interact. energy: -0.001 local terms energy: -171.443592 where: bonds (distance) C4'-P energy: -30.188 bonds (distance) P-C4' energy: -27.154 flat angles C4'-P-C4' energy: -34.345 flat angles P-C4'-P energy: -26.755 tors. eta vs tors. theta energy: -53.002 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.397 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -575.278145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.278145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.863324 (E_RNA) where: Base-Base interactions energy: -408.432 where: short stacking energy: -157.258 Base-Backbone interact. energy: -0.002 local terms energy: -167.429681 where: bonds (distance) C4'-P energy: -31.476 bonds (distance) P-C4' energy: -28.915 flat angles C4'-P-C4' energy: -31.530 flat angles P-C4'-P energy: -23.741 tors. eta vs tors. theta energy: -51.767 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: 4, replica: 10 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -574.456347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.456347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.636195 (E_RNA) where: Base-Base interactions energy: -418.222 where: short stacking energy: -160.383 Base-Backbone interact. energy: -0.002 local terms energy: -156.412053 where: bonds (distance) C4'-P energy: -25.460 bonds (distance) P-C4' energy: -28.681 flat angles C4'-P-C4' energy: -28.042 flat angles P-C4'-P energy: -23.783 tors. eta vs tors. theta energy: -50.446 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: 3 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -561.261689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.261689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.635776 (E_RNA) where: Base-Base interactions energy: -409.560 where: short stacking energy: -154.560 Base-Backbone interact. energy: -0.026 local terms energy: -152.049775 where: bonds (distance) C4'-P energy: -25.442 bonds (distance) P-C4' energy: -32.226 flat angles C4'-P-C4' energy: -22.509 flat angles P-C4'-P energy: -23.261 tors. eta vs tors. theta energy: -48.613 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: 5 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -554.322472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.322472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.695654 (E_RNA) where: Base-Base interactions energy: -408.874 where: short stacking energy: -154.692 Base-Backbone interact. energy: -0.005 local terms energy: -145.816741 where: bonds (distance) C4'-P energy: -21.021 bonds (distance) P-C4' energy: -26.924 flat angles C4'-P-C4' energy: -27.450 flat angles P-C4'-P energy: -20.810 tors. eta vs tors. theta energy: -49.612 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -546.234834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.234834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.334477 (E_RNA) where: Base-Base interactions energy: -388.083 where: short stacking energy: -151.133 Base-Backbone interact. energy: -0.043 local terms energy: -159.208058 where: bonds (distance) C4'-P energy: -32.398 bonds (distance) P-C4' energy: -24.353 flat angles C4'-P-C4' energy: -32.783 flat angles P-C4'-P energy: -21.030 tors. eta vs tors. theta energy: -48.644 Dist. restrs. and SS energy: 1.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -550.704904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.704904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.156939 (E_RNA) where: Base-Base interactions energy: -397.714 where: short stacking energy: -154.449 Base-Backbone interact. energy: -0.007 local terms energy: -153.910723 where: bonds (distance) C4'-P energy: -22.344 bonds (distance) P-C4' energy: -23.577 flat angles C4'-P-C4' energy: -32.579 flat angles P-C4'-P energy: -25.593 tors. eta vs tors. theta energy: -49.817 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.475 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -550.678062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.678062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.392952 (E_RNA) where: Base-Base interactions energy: -404.173 where: short stacking energy: -157.183 Base-Backbone interact. energy: -0.449 local terms energy: -146.770066 where: bonds (distance) C4'-P energy: -24.604 bonds (distance) P-C4' energy: -27.806 flat angles C4'-P-C4' energy: -29.968 flat angles P-C4'-P energy: -16.074 tors. eta vs tors. theta energy: -48.318 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: 10, replica: 4 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -531.821770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.821770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.628677 (E_RNA) where: Base-Base interactions energy: -393.745 where: short stacking energy: -147.888 Base-Backbone interact. energy: 0.918 local terms energy: -139.801104 where: bonds (distance) C4'-P energy: -16.790 bonds (distance) P-C4' energy: -26.467 flat angles C4'-P-C4' energy: -29.552 flat angles P-C4'-P energy: -21.037 tors. eta vs tors. theta energy: -45.954 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -593.363247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.363247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.610802 (E_RNA) where: Base-Base interactions energy: -431.296 where: short stacking energy: -167.836 Base-Backbone interact. energy: -0.000 local terms energy: -162.992939 where: bonds (distance) C4'-P energy: -30.578 bonds (distance) P-C4' energy: -27.372 flat angles C4'-P-C4' energy: -30.753 flat angles P-C4'-P energy: -25.995 tors. eta vs tors. theta energy: -48.294 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.678 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -598.077325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.077325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.404592 (E_RNA) where: Base-Base interactions energy: -435.089 where: short stacking energy: -163.999 Base-Backbone interact. energy: -0.000 local terms energy: -163.901025 where: bonds (distance) C4'-P energy: -20.494 bonds (distance) P-C4' energy: -33.165 flat angles C4'-P-C4' energy: -35.665 flat angles P-C4'-P energy: -23.431 tors. eta vs tors. theta energy: -51.146 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.585 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -582.690497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.690497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.160860 (E_RNA) where: Base-Base interactions energy: -427.215 where: short stacking energy: -165.885 Base-Backbone interact. energy: -0.000 local terms energy: -155.945726 where: bonds (distance) C4'-P energy: -21.001 bonds (distance) P-C4' energy: -27.875 flat angles C4'-P-C4' energy: -30.840 flat angles P-C4'-P energy: -26.652 tors. eta vs tors. theta energy: -49.577 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -569.141641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.141641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.463228 (E_RNA) where: Base-Base interactions energy: -419.551 where: short stacking energy: -158.973 Base-Backbone interact. energy: -0.002 local terms energy: -149.910443 where: bonds (distance) C4'-P energy: -22.918 bonds (distance) P-C4' energy: -28.429 flat angles C4'-P-C4' energy: -28.898 flat angles P-C4'-P energy: -21.165 tors. eta vs tors. theta energy: -48.500 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: 5, replica: 5 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -572.115343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.115343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.660554 (E_RNA) where: Base-Base interactions energy: -400.171 where: short stacking energy: -156.270 Base-Backbone interact. energy: -0.005 local terms energy: -172.505047 where: bonds (distance) C4'-P energy: -32.896 bonds (distance) P-C4' energy: -31.771 flat angles C4'-P-C4' energy: -32.197 flat angles P-C4'-P energy: -25.823 tors. eta vs tors. theta energy: -49.817 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -551.030332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.030332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.642341 (E_RNA) where: Base-Base interactions energy: -403.488 where: short stacking energy: -154.704 Base-Backbone interact. energy: 1.365 local terms energy: -149.518875 where: bonds (distance) C4'-P energy: -22.231 bonds (distance) P-C4' energy: -29.627 flat angles C4'-P-C4' energy: -30.887 flat angles P-C4'-P energy: -16.249 tors. eta vs tors. theta energy: -50.526 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -549.025374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.025374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.229668 (E_RNA) where: Base-Base interactions energy: -405.341 where: short stacking energy: -147.312 Base-Backbone interact. energy: -0.002 local terms energy: -146.773589 where: bonds (distance) C4'-P energy: -17.210 bonds (distance) P-C4' energy: -24.594 flat angles C4'-P-C4' energy: -33.816 flat angles P-C4'-P energy: -23.713 tors. eta vs tors. theta energy: -47.440 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.887 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -540.446761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.446761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.057520 (E_RNA) where: Base-Base interactions energy: -390.988 where: short stacking energy: -145.902 Base-Backbone interact. energy: -0.029 local terms energy: -150.040524 where: bonds (distance) C4'-P energy: -21.231 bonds (distance) P-C4' energy: -28.811 flat angles C4'-P-C4' energy: -31.394 flat angles P-C4'-P energy: -19.810 tors. eta vs tors. theta energy: -48.795 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: 9, replica: 1 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -539.875296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.875296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.978873 (E_RNA) where: Base-Base interactions energy: -397.893 where: short stacking energy: -151.218 Base-Backbone interact. energy: -0.000 local terms energy: -143.085685 where: bonds (distance) C4'-P energy: -14.242 bonds (distance) P-C4' energy: -22.232 flat angles C4'-P-C4' energy: -32.766 flat angles P-C4'-P energy: -25.358 tors. eta vs tors. theta energy: -48.488 Dist. restrs. and SS energy: 1.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -523.029462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.029462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.596571 (E_RNA) where: Base-Base interactions energy: -389.078 where: short stacking energy: -144.789 Base-Backbone interact. energy: -0.297 local terms energy: -136.221721 where: bonds (distance) C4'-P energy: -23.684 bonds (distance) P-C4' energy: -16.766 flat angles C4'-P-C4' energy: -31.102 flat angles P-C4'-P energy: -16.959 tors. eta vs tors. theta energy: -47.711 Dist. restrs. and SS energy: 2.567 (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: 2 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -597.618806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.618806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.045288 (E_RNA) where: Base-Base interactions energy: -428.483 where: short stacking energy: -164.303 Base-Backbone interact. energy: -0.290 local terms energy: -169.272517 where: bonds (distance) C4'-P energy: -26.248 bonds (distance) P-C4' energy: -32.161 flat angles C4'-P-C4' energy: -33.051 flat angles P-C4'-P energy: -25.967 tors. eta vs tors. theta energy: -51.846 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: 2, replica: 9 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -592.170346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.170346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.351242 (E_RNA) where: Base-Base interactions energy: -426.057 where: short stacking energy: -161.327 Base-Backbone interact. energy: -0.005 local terms energy: -166.724439 where: bonds (distance) C4'-P energy: -27.227 bonds (distance) P-C4' energy: -30.298 flat angles C4'-P-C4' energy: -32.734 flat angles P-C4'-P energy: -23.523 tors. eta vs tors. theta energy: -52.942 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.436 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -589.097943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.097943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.343200 (E_RNA) where: Base-Base interactions energy: -428.034 where: short stacking energy: -165.800 Base-Backbone interact. energy: -0.002 local terms energy: -161.307236 where: bonds (distance) C4'-P energy: -28.844 bonds (distance) P-C4' energy: -24.950 flat angles C4'-P-C4' energy: -29.921 flat angles P-C4'-P energy: -25.616 tors. eta vs tors. theta energy: -51.977 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: 4, replica: 5 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -570.932167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.932167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.098143 (E_RNA) where: Base-Base interactions energy: -413.309 where: short stacking energy: -153.881 Base-Backbone interact. energy: -0.001 local terms energy: -157.788694 where: bonds (distance) C4'-P energy: -26.058 bonds (distance) P-C4' energy: -29.691 flat angles C4'-P-C4' energy: -25.630 flat angles P-C4'-P energy: -26.483 tors. eta vs tors. theta energy: -49.926 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: 409 Temperature: 1.100000 Total energy: -554.388275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.388275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.738103 (E_RNA) where: Base-Base interactions energy: -408.276 where: short stacking energy: -153.194 Base-Backbone interact. energy: -0.016 local terms energy: -146.445961 where: bonds (distance) C4'-P energy: -22.825 bonds (distance) P-C4' energy: -24.726 flat angles C4'-P-C4' energy: -25.457 flat angles P-C4'-P energy: -22.313 tors. eta vs tors. theta energy: -51.124 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: 6, replica: 3 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -545.788602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.788602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.285676 (E_RNA) where: Base-Base interactions energy: -395.565 where: short stacking energy: -146.133 Base-Backbone interact. energy: -0.011 local terms energy: -150.709377 where: bonds (distance) C4'-P energy: -24.918 bonds (distance) P-C4' energy: -24.372 flat angles C4'-P-C4' energy: -28.853 flat angles P-C4'-P energy: -23.165 tors. eta vs tors. theta energy: -49.401 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: 7, replica: 8 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -550.507054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.507054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.650514 (E_RNA) where: Base-Base interactions energy: -400.139 where: short stacking energy: -152.513 Base-Backbone interact. energy: -0.292 local terms energy: -150.517332 where: bonds (distance) C4'-P energy: -25.852 bonds (distance) P-C4' energy: -31.476 flat angles C4'-P-C4' energy: -25.261 flat angles P-C4'-P energy: -17.302 tors. eta vs tors. theta energy: -50.626 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.297 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -551.428842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.428842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.642615 (E_RNA) where: Base-Base interactions energy: -403.470 where: short stacking energy: -156.250 Base-Backbone interact. energy: -0.499 local terms energy: -147.673750 where: bonds (distance) C4'-P energy: -23.652 bonds (distance) P-C4' energy: -25.600 flat angles C4'-P-C4' energy: -28.066 flat angles P-C4'-P energy: -20.199 tors. eta vs tors. theta energy: -50.157 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: 7 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -542.666404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.666404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.307545 (E_RNA) where: Base-Base interactions energy: -396.504 where: short stacking energy: -153.307 Base-Backbone interact. energy: -0.001 local terms energy: -146.802388 where: bonds (distance) C4'-P energy: -20.339 bonds (distance) P-C4' energy: -22.158 flat angles C4'-P-C4' energy: -31.021 flat angles P-C4'-P energy: -24.580 tors. eta vs tors. theta energy: -48.704 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -521.547500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.547500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.214567 (E_RNA) where: Base-Base interactions energy: -382.229 where: short stacking energy: -141.071 Base-Backbone interact. energy: -0.020 local terms energy: -140.974853 where: bonds (distance) C4'-P energy: -28.465 bonds (distance) P-C4' energy: -20.535 flat angles C4'-P-C4' energy: -26.270 flat angles P-C4'-P energy: -19.966 tors. eta vs tors. theta energy: -45.740 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.010 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -595.449232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.449232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.536899 (E_RNA) where: Base-Base interactions energy: -426.134 where: short stacking energy: -166.396 Base-Backbone interact. energy: -0.002 local terms energy: -169.400859 where: bonds (distance) C4'-P energy: -28.027 bonds (distance) P-C4' energy: -28.605 flat angles C4'-P-C4' energy: -34.193 flat angles P-C4'-P energy: -27.791 tors. eta vs tors. theta energy: -50.785 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: 9 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -588.585052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.585052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.680967 (E_RNA) where: Base-Base interactions energy: -432.214 where: short stacking energy: -164.972 Base-Backbone interact. energy: -0.122 local terms energy: -156.344641 where: bonds (distance) C4'-P energy: -24.132 bonds (distance) P-C4' energy: -21.318 flat angles C4'-P-C4' energy: -35.203 flat angles P-C4'-P energy: -25.780 tors. eta vs tors. theta energy: -49.912 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: 410 Temperature: 1.000000 Total energy: -584.430491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.430491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.496697 (E_RNA) where: Base-Base interactions energy: -418.669 where: short stacking energy: -160.335 Base-Backbone interact. energy: -0.002 local terms energy: -165.826368 where: bonds (distance) C4'-P energy: -26.859 bonds (distance) P-C4' energy: -25.317 flat angles C4'-P-C4' energy: -35.089 flat angles P-C4'-P energy: -26.394 tors. eta vs tors. theta energy: -52.167 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -575.952679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.952679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.025346 (E_RNA) where: Base-Base interactions energy: -414.909 where: short stacking energy: -154.882 Base-Backbone interact. energy: -0.001 local terms energy: -161.115955 where: bonds (distance) C4'-P energy: -28.653 bonds (distance) P-C4' energy: -25.951 flat angles C4'-P-C4' energy: -29.514 flat angles P-C4'-P energy: -25.632 tors. eta vs tors. theta energy: -51.366 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: 5, replica: 6 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -559.085693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.085693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.453348 (E_RNA) where: Base-Base interactions energy: -424.200 where: short stacking energy: -165.188 Base-Backbone interact. energy: 0.128 local terms energy: -135.381788 where: bonds (distance) C4'-P energy: -13.910 bonds (distance) P-C4' energy: -18.301 flat angles C4'-P-C4' energy: -34.574 flat angles P-C4'-P energy: -18.060 tors. eta vs tors. theta energy: -50.537 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: 6, replica: 3 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -548.388312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.388312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.851981 (E_RNA) where: Base-Base interactions energy: -400.579 where: short stacking energy: -153.565 Base-Backbone interact. energy: -0.002 local terms energy: -148.271497 where: bonds (distance) C4'-P energy: -18.645 bonds (distance) P-C4' energy: -28.969 flat angles C4'-P-C4' energy: -30.449 flat angles P-C4'-P energy: -20.351 tors. eta vs tors. theta energy: -49.857 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: 1 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -553.438942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.438942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.796492 (E_RNA) where: Base-Base interactions energy: -408.221 where: short stacking energy: -153.691 Base-Backbone interact. energy: -0.001 local terms energy: -145.575398 where: bonds (distance) C4'-P energy: -19.806 bonds (distance) P-C4' energy: -25.841 flat angles C4'-P-C4' energy: -30.547 flat angles P-C4'-P energy: -20.880 tors. eta vs tors. theta energy: -48.501 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: 8, replica: 8 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -547.542362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.542362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.226775 (E_RNA) where: Base-Base interactions energy: -402.131 where: short stacking energy: -152.560 Base-Backbone interact. energy: -0.008 local terms energy: -148.630772 where: bonds (distance) C4'-P energy: -27.072 bonds (distance) P-C4' energy: -19.653 flat angles C4'-P-C4' energy: -28.231 flat angles P-C4'-P energy: -25.638 tors. eta vs tors. theta energy: -48.036 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.543 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -536.653837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.653837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.955138 (E_RNA) where: Base-Base interactions energy: -400.491 where: short stacking energy: -155.037 Base-Backbone interact. energy: -0.031 local terms energy: -136.810255 where: bonds (distance) C4'-P energy: -18.186 bonds (distance) P-C4' energy: -22.837 flat angles C4'-P-C4' energy: -32.339 flat angles P-C4'-P energy: -17.466 tors. eta vs tors. theta energy: -45.983 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.377 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -528.170880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.170880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.733443 (E_RNA) where: Base-Base interactions energy: -376.989 where: short stacking energy: -144.490 Base-Backbone interact. energy: -0.005 local terms energy: -152.739290 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -26.269 flat angles C4'-P-C4' energy: -33.571 flat angles P-C4'-P energy: -17.181 tors. eta vs tors. theta energy: -51.519 Dist. restrs. and SS energy: 1.563 (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: 2 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -592.191432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.191432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.249639 (E_RNA) where: Base-Base interactions energy: -425.252 where: short stacking energy: -164.846 Base-Backbone interact. energy: -0.001 local terms energy: -166.996404 where: bonds (distance) C4'-P energy: -28.685 bonds (distance) P-C4' energy: -28.413 flat angles C4'-P-C4' energy: -33.905 flat angles P-C4'-P energy: -25.019 tors. eta vs tors. theta energy: -50.973 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: 411 Temperature: 0.950000 Total energy: -585.839174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.839174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.077741 (E_RNA) where: Base-Base interactions energy: -423.358 where: short stacking energy: -163.408 Base-Backbone interact. energy: -0.041 local terms energy: -162.678023 where: bonds (distance) C4'-P energy: -29.581 bonds (distance) P-C4' energy: -25.721 flat angles C4'-P-C4' energy: -32.197 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -52.319 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: 9 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -574.964262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.964262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.132861 (E_RNA) where: Base-Base interactions energy: -427.616 where: short stacking energy: -160.163 Base-Backbone interact. energy: -0.001 local terms energy: -147.684630 where: bonds (distance) C4'-P energy: -22.260 bonds (distance) P-C4' energy: -22.877 flat angles C4'-P-C4' energy: -30.791 flat angles P-C4'-P energy: -21.863 tors. eta vs tors. theta energy: -49.894 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -573.600696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.600696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.895579 (E_RNA) where: Base-Base interactions energy: -424.483 where: short stacking energy: -163.150 Base-Backbone interact. energy: -0.001 local terms energy: -149.411932 where: bonds (distance) C4'-P energy: -20.423 bonds (distance) P-C4' energy: -23.932 flat angles C4'-P-C4' energy: -33.715 flat angles P-C4'-P energy: -22.337 tors. eta vs tors. theta energy: -49.004 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -565.397809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.397809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.593551 (E_RNA) where: Base-Base interactions energy: -417.763 where: short stacking energy: -159.569 Base-Backbone interact. energy: -0.001 local terms energy: -147.830176 where: bonds (distance) C4'-P energy: -23.191 bonds (distance) P-C4' energy: -21.533 flat angles C4'-P-C4' energy: -27.699 flat angles P-C4'-P energy: -25.699 tors. eta vs tors. theta energy: -49.708 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: 1 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -551.752180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.752180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.988565 (E_RNA) where: Base-Base interactions energy: -399.365 where: short stacking energy: -154.745 Base-Backbone interact. energy: -0.001 local terms energy: -152.622762 where: bonds (distance) C4'-P energy: -25.859 bonds (distance) P-C4' energy: -29.186 flat angles C4'-P-C4' energy: -31.035 flat angles P-C4'-P energy: -17.846 tors. eta vs tors. theta energy: -48.696 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: 7, replica: 3 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -542.758073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.758073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.193644 (E_RNA) where: Base-Base interactions energy: -400.107 where: short stacking energy: -158.231 Base-Backbone interact. energy: -0.002 local terms energy: -143.084175 where: bonds (distance) C4'-P energy: -23.408 bonds (distance) P-C4' energy: -26.489 flat angles C4'-P-C4' energy: -24.731 flat angles P-C4'-P energy: -21.629 tors. eta vs tors. theta energy: -46.828 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: 8, replica: 4 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -548.935828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.935828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.166597 (E_RNA) where: Base-Base interactions energy: -416.385 where: short stacking energy: -157.372 Base-Backbone interact. energy: -0.001 local terms energy: -132.780015 where: bonds (distance) C4'-P energy: -22.909 bonds (distance) P-C4' energy: -12.130 flat angles C4'-P-C4' energy: -32.025 flat angles P-C4'-P energy: -19.135 tors. eta vs tors. theta energy: -46.580 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: 411 Temperature: 1.300000 Total energy: -534.134796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.134796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.599224 (E_RNA) where: Base-Base interactions energy: -391.541 where: short stacking energy: -150.546 Base-Backbone interact. energy: -0.060 local terms energy: -142.997718 where: bonds (distance) C4'-P energy: -22.863 bonds (distance) P-C4' energy: -28.085 flat angles C4'-P-C4' energy: -25.928 flat angles P-C4'-P energy: -20.139 tors. eta vs tors. theta energy: -45.982 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -518.134051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.134051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.706620 (E_RNA) where: Base-Base interactions energy: -386.980 where: short stacking energy: -139.669 Base-Backbone interact. energy: -0.008 local terms energy: -131.717976 where: bonds (distance) C4'-P energy: -17.966 bonds (distance) P-C4' energy: -22.536 flat angles C4'-P-C4' energy: -26.495 flat angles P-C4'-P energy: -18.747 tors. eta vs tors. theta energy: -45.973 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -593.206262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.206262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.485167 (E_RNA) where: Base-Base interactions energy: -422.458 where: short stacking energy: -165.290 Base-Backbone interact. energy: -0.004 local terms energy: -171.023175 where: bonds (distance) C4'-P energy: -29.299 bonds (distance) P-C4' energy: -31.085 flat angles C4'-P-C4' energy: -32.704 flat angles P-C4'-P energy: -27.137 tors. eta vs tors. theta energy: -50.799 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: 2 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -586.707214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.707214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.849994 (E_RNA) where: Base-Base interactions energy: -422.776 where: short stacking energy: -167.334 Base-Backbone interact. energy: -0.173 local terms energy: -164.395994 where: bonds (distance) C4'-P energy: -26.554 bonds (distance) P-C4' energy: -28.391 flat angles C4'-P-C4' energy: -33.681 flat angles P-C4'-P energy: -23.646 tors. eta vs tors. theta energy: -52.125 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.495 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -581.286055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.286055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.508550 (E_RNA) where: Base-Base interactions energy: -414.823 where: short stacking energy: -158.614 Base-Backbone interact. energy: -0.005 local terms energy: -166.681111 where: bonds (distance) C4'-P energy: -26.528 bonds (distance) P-C4' energy: -30.906 flat angles C4'-P-C4' energy: -32.336 flat angles P-C4'-P energy: -25.885 tors. eta vs tors. theta energy: -51.026 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -581.257252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.257252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.618533 (E_RNA) where: Base-Base interactions energy: -426.400 where: short stacking energy: -163.422 Base-Backbone interact. energy: -0.002 local terms energy: -156.863479 where: bonds (distance) C4'-P energy: -22.505 bonds (distance) P-C4' energy: -24.658 flat angles C4'-P-C4' energy: -33.782 flat angles P-C4'-P energy: -24.842 tors. eta vs tors. theta energy: -51.076 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.647 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -567.259638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.259638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.865847 (E_RNA) where: Base-Base interactions energy: -410.068 where: short stacking energy: -161.941 Base-Backbone interact. energy: -0.001 local terms energy: -157.796491 where: bonds (distance) C4'-P energy: -20.866 bonds (distance) P-C4' energy: -29.697 flat angles C4'-P-C4' energy: -33.961 flat angles P-C4'-P energy: -24.619 tors. eta vs tors. theta energy: -48.653 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: 6, replica: 5 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -568.992371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.992371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.128712 (E_RNA) where: Base-Base interactions energy: -419.346 where: short stacking energy: -160.451 Base-Backbone interact. energy: -0.006 local terms energy: -149.776826 where: bonds (distance) C4'-P energy: -22.190 bonds (distance) P-C4' energy: -30.219 flat angles C4'-P-C4' energy: -26.504 flat angles P-C4'-P energy: -22.044 tors. eta vs tors. theta energy: -48.819 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: 7, replica: 4 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -538.268803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.268803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.867999 (E_RNA) where: Base-Base interactions energy: -397.620 where: short stacking energy: -156.615 Base-Backbone interact. energy: -0.123 local terms energy: -141.362131 where: bonds (distance) C4'-P energy: -25.106 bonds (distance) P-C4' energy: -17.890 flat angles C4'-P-C4' energy: -27.875 flat angles P-C4'-P energy: -23.987 tors. eta vs tors. theta energy: -46.505 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.237 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -532.152487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.152487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.380098 (E_RNA) where: Base-Base interactions energy: -400.982 where: short stacking energy: -148.695 Base-Backbone interact. energy: -0.245 local terms energy: -132.464484 where: bonds (distance) C4'-P energy: -12.428 bonds (distance) P-C4' energy: -22.152 flat angles C4'-P-C4' energy: -28.709 flat angles P-C4'-P energy: -19.003 tors. eta vs tors. theta energy: -50.172 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.312 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -527.411331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.411331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.282977 (E_RNA) where: Base-Base interactions energy: -387.065 where: short stacking energy: -148.929 Base-Backbone interact. energy: -0.007 local terms energy: -141.211068 where: bonds (distance) C4'-P energy: -19.243 bonds (distance) P-C4' energy: -26.401 flat angles C4'-P-C4' energy: -28.167 flat angles P-C4'-P energy: -19.573 tors. eta vs tors. theta energy: -47.826 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -523.210709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.210709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.328703 (E_RNA) where: Base-Base interactions energy: -381.797 where: short stacking energy: -137.001 Base-Backbone interact. energy: -0.169 local terms energy: -141.362728 where: bonds (distance) C4'-P energy: -23.233 bonds (distance) P-C4' energy: -18.751 flat angles C4'-P-C4' energy: -30.447 flat angles P-C4'-P energy: -21.588 tors. eta vs tors. theta energy: -47.345 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: 1, replica: 10 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -591.764159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.764159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.899183 (E_RNA) where: Base-Base interactions energy: -426.396 where: short stacking energy: -167.060 Base-Backbone interact. energy: -0.050 local terms energy: -165.453316 where: bonds (distance) C4'-P energy: -32.407 bonds (distance) P-C4' energy: -27.274 flat angles C4'-P-C4' energy: -31.799 flat angles P-C4'-P energy: -21.627 tors. eta vs tors. theta energy: -52.346 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -585.668123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.668123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.947713 (E_RNA) where: Base-Base interactions energy: -425.798 where: short stacking energy: -159.714 Base-Backbone interact. energy: 1.278 local terms energy: -161.427659 where: bonds (distance) C4'-P energy: -25.820 bonds (distance) P-C4' energy: -26.064 flat angles C4'-P-C4' energy: -35.361 flat angles P-C4'-P energy: -23.532 tors. eta vs tors. theta energy: -50.651 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: 3, replica: 2 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -593.228239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.228239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.303983 (E_RNA) where: Base-Base interactions energy: -428.214 where: short stacking energy: -165.025 Base-Backbone interact. energy: -0.000 local terms energy: -165.418275 where: bonds (distance) C4'-P energy: -24.680 bonds (distance) P-C4' energy: -30.409 flat angles C4'-P-C4' energy: -34.099 flat angles P-C4'-P energy: -26.375 tors. eta vs tors. theta energy: -49.856 Dist. restrs. and SS energy: 0.076 (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: 1 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -569.134952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.134952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.320505 (E_RNA) where: Base-Base interactions energy: -415.840 where: short stacking energy: -158.293 Base-Backbone interact. energy: -0.001 local terms energy: -153.479390 where: bonds (distance) C4'-P energy: -27.717 bonds (distance) P-C4' energy: -23.817 flat angles C4'-P-C4' energy: -29.343 flat angles P-C4'-P energy: -22.342 tors. eta vs tors. theta energy: -50.260 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -560.389337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.389337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.516230 (E_RNA) where: Base-Base interactions energy: -404.551 where: short stacking energy: -157.565 Base-Backbone interact. energy: -0.007 local terms energy: -155.958423 where: bonds (distance) C4'-P energy: -22.442 bonds (distance) P-C4' energy: -28.584 flat angles C4'-P-C4' energy: -28.399 flat angles P-C4'-P energy: -25.715 tors. eta vs tors. theta energy: -50.818 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: 6, replica: 5 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -561.541718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.541718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.973849 (E_RNA) where: Base-Base interactions energy: -418.143 where: short stacking energy: -159.274 Base-Backbone interact. energy: -0.001 local terms energy: -145.778830 where: bonds (distance) C4'-P energy: -23.937 bonds (distance) P-C4' energy: -27.308 flat angles C4'-P-C4' energy: -26.125 flat angles P-C4'-P energy: -19.600 tors. eta vs tors. theta energy: -48.809 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.949 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -544.426367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.426367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.644719 (E_RNA) where: Base-Base interactions energy: -408.189 where: short stacking energy: -157.275 Base-Backbone interact. energy: -0.044 local terms energy: -138.409293 where: bonds (distance) C4'-P energy: -24.063 bonds (distance) P-C4' energy: -12.452 flat angles C4'-P-C4' energy: -32.144 flat angles P-C4'-P energy: -22.453 tors. eta vs tors. theta energy: -47.298 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.997 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -536.428675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.428675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.897360 (E_RNA) where: Base-Base interactions energy: -392.374 where: short stacking energy: -146.456 Base-Backbone interact. energy: -0.000 local terms energy: -144.522724 where: bonds (distance) C4'-P energy: -25.487 bonds (distance) P-C4' energy: -24.510 flat angles C4'-P-C4' energy: -25.797 flat angles P-C4'-P energy: -23.218 tors. eta vs tors. theta energy: -45.511 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -517.575525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.575525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.491192 (E_RNA) where: Base-Base interactions energy: -385.500 where: short stacking energy: -148.381 Base-Backbone interact. energy: -0.006 local terms energy: -133.280458 where: bonds (distance) C4'-P energy: -20.671 bonds (distance) P-C4' energy: -20.673 flat angles C4'-P-C4' energy: -27.171 flat angles P-C4'-P energy: -19.004 tors. eta vs tors. theta energy: -45.761 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.295 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -524.870041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.870041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.166111 (E_RNA) where: Base-Base interactions energy: -387.555 where: short stacking energy: -147.814 Base-Backbone interact. energy: 1.444 local terms energy: -139.055316 where: bonds (distance) C4'-P energy: -11.637 bonds (distance) P-C4' energy: -24.583 flat angles C4'-P-C4' energy: -31.595 flat angles P-C4'-P energy: -21.800 tors. eta vs tors. theta energy: -49.440 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -589.558432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.558432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.854381 (E_RNA) where: Base-Base interactions energy: -426.244 where: short stacking energy: -165.281 Base-Backbone interact. energy: -0.000 local terms energy: -163.610657 where: bonds (distance) C4'-P energy: -20.537 bonds (distance) P-C4' energy: -28.579 flat angles C4'-P-C4' energy: -35.808 flat angles P-C4'-P energy: -27.457 tors. eta vs tors. theta energy: -51.230 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: 2, replica: 10 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -588.387988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.387988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.658772 (E_RNA) where: Base-Base interactions energy: -425.195 where: short stacking energy: -170.606 Base-Backbone interact. energy: -0.042 local terms energy: -163.421055 where: bonds (distance) C4'-P energy: -29.758 bonds (distance) P-C4' energy: -27.166 flat angles C4'-P-C4' energy: -32.572 flat angles P-C4'-P energy: -23.992 tors. eta vs tors. theta energy: -49.933 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: 1 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -591.068899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.068899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.264408 (E_RNA) where: Base-Base interactions energy: -427.315 where: short stacking energy: -161.728 Base-Backbone interact. energy: -0.157 local terms energy: -164.307647 where: bonds (distance) C4'-P energy: -33.290 bonds (distance) P-C4' energy: -22.641 flat angles C4'-P-C4' energy: -32.908 flat angles P-C4'-P energy: -24.049 tors. eta vs tors. theta energy: -51.420 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.515 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -577.002402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.002402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.236264 (E_RNA) where: Base-Base interactions energy: -425.388 where: short stacking energy: -167.167 Base-Backbone interact. energy: -0.001 local terms energy: -152.755742 where: bonds (distance) C4'-P energy: -17.246 bonds (distance) P-C4' energy: -30.720 flat angles C4'-P-C4' energy: -30.334 flat angles P-C4'-P energy: -23.829 tors. eta vs tors. theta energy: -50.628 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.908 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -566.079129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.079129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.264211 (E_RNA) where: Base-Base interactions energy: -406.365 where: short stacking energy: -150.188 Base-Backbone interact. energy: -0.000 local terms energy: -159.898573 where: bonds (distance) C4'-P energy: -26.421 bonds (distance) P-C4' energy: -31.001 flat angles C4'-P-C4' energy: -29.213 flat angles P-C4'-P energy: -22.994 tors. eta vs tors. theta energy: -50.270 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: 5 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -558.059377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.059377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.443120 (E_RNA) where: Base-Base interactions energy: -405.182 where: short stacking energy: -153.841 Base-Backbone interact. energy: -0.003 local terms energy: -153.258079 where: bonds (distance) C4'-P energy: -30.166 bonds (distance) P-C4' energy: -20.891 flat angles C4'-P-C4' energy: -28.199 flat angles P-C4'-P energy: -24.759 tors. eta vs tors. theta energy: -49.244 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -548.127277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.127277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.396812 (E_RNA) where: Base-Base interactions energy: -396.497 where: short stacking energy: -147.439 Base-Backbone interact. energy: -0.001 local terms energy: -151.899075 where: bonds (distance) C4'-P energy: -29.866 bonds (distance) P-C4' energy: -25.906 flat angles C4'-P-C4' energy: -28.125 flat angles P-C4'-P energy: -21.527 tors. eta vs tors. theta energy: -46.474 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -532.604453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.604453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.029677 (E_RNA) where: Base-Base interactions energy: -391.177 where: short stacking energy: -147.781 Base-Backbone interact. energy: -0.051 local terms energy: -141.801894 where: bonds (distance) C4'-P energy: -25.841 bonds (distance) P-C4' energy: -29.454 flat angles C4'-P-C4' energy: -27.348 flat angles P-C4'-P energy: -11.184 tors. eta vs tors. theta energy: -47.976 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -534.965978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.965978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.383639 (E_RNA) where: Base-Base interactions energy: -396.249 where: short stacking energy: -152.083 Base-Backbone interact. energy: -0.106 local terms energy: -139.122734 where: bonds (distance) C4'-P energy: -20.406 bonds (distance) P-C4' energy: -25.915 flat angles C4'-P-C4' energy: -26.942 flat angles P-C4'-P energy: -18.742 tors. eta vs tors. theta energy: -47.118 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -530.380916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.380916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.718468 (E_RNA) where: Base-Base interactions energy: -390.554 where: short stacking energy: -149.615 Base-Backbone interact. energy: -0.007 local terms energy: -141.017843 where: bonds (distance) C4'-P energy: -13.095 bonds (distance) P-C4' energy: -27.807 flat angles C4'-P-C4' energy: -31.047 flat angles P-C4'-P energy: -17.943 tors. eta vs tors. theta energy: -51.125 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.860 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -597.015395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.015395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.225235 (E_RNA) where: Base-Base interactions energy: -430.454 where: short stacking energy: -165.746 Base-Backbone interact. energy: -0.216 local terms energy: -166.554662 where: bonds (distance) C4'-P energy: -28.044 bonds (distance) P-C4' energy: -31.164 flat angles C4'-P-C4' energy: -31.722 flat angles P-C4'-P energy: -25.441 tors. eta vs tors. theta energy: -50.184 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: 1 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -590.757262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.757262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.917207 (E_RNA) where: Base-Base interactions energy: -422.590 where: short stacking energy: -160.649 Base-Backbone interact. energy: -0.000 local terms energy: -168.326788 where: bonds (distance) C4'-P energy: -31.678 bonds (distance) P-C4' energy: -27.051 flat angles C4'-P-C4' energy: -33.010 flat angles P-C4'-P energy: -24.714 tors. eta vs tors. theta energy: -51.875 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: 415 Temperature: 1.000000 Total energy: -587.559987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.559987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.821357 (E_RNA) where: Base-Base interactions energy: -423.522 where: short stacking energy: -164.892 Base-Backbone interact. energy: -0.005 local terms energy: -164.294380 where: bonds (distance) C4'-P energy: -26.513 bonds (distance) P-C4' energy: -30.478 flat angles C4'-P-C4' energy: -33.461 flat angles P-C4'-P energy: -25.423 tors. eta vs tors. theta energy: -48.419 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: 9 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -575.189779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.189779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.808804 (E_RNA) where: Base-Base interactions energy: -411.849 where: short stacking energy: -154.344 Base-Backbone interact. energy: -0.001 local terms energy: -163.958002 where: bonds (distance) C4'-P energy: -30.251 bonds (distance) P-C4' energy: -27.676 flat angles C4'-P-C4' energy: -34.018 flat angles P-C4'-P energy: -23.758 tors. eta vs tors. theta energy: -48.254 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -567.759102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.759102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.221853 (E_RNA) where: Base-Base interactions energy: -408.714 where: short stacking energy: -156.351 Base-Backbone interact. energy: -0.003 local terms energy: -159.710611 where: bonds (distance) C4'-P energy: -26.920 bonds (distance) P-C4' energy: -28.649 flat angles C4'-P-C4' energy: -29.603 flat angles P-C4'-P energy: -24.987 tors. eta vs tors. theta energy: -49.552 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -556.685749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.685749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.086676 (E_RNA) where: Base-Base interactions energy: -408.160 where: short stacking energy: -154.481 Base-Backbone interact. energy: -0.012 local terms energy: -148.915452 where: bonds (distance) C4'-P energy: -23.924 bonds (distance) P-C4' energy: -24.769 flat angles C4'-P-C4' energy: -32.036 flat angles P-C4'-P energy: -19.772 tors. eta vs tors. theta energy: -48.414 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -551.151949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.151949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.361402 (E_RNA) where: Base-Base interactions energy: -417.595 where: short stacking energy: -157.321 Base-Backbone interact. energy: -0.009 local terms energy: -134.540546 where: bonds (distance) C4'-P energy: -21.395 bonds (distance) P-C4' energy: -14.811 flat angles C4'-P-C4' energy: -28.453 flat angles P-C4'-P energy: -19.646 tors. eta vs tors. theta energy: -50.236 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.784 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -538.110681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.110681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.688326 (E_RNA) where: Base-Base interactions energy: -391.649 where: short stacking energy: -151.593 Base-Backbone interact. energy: 0.604 local terms energy: -147.747231 where: bonds (distance) C4'-P energy: -21.091 bonds (distance) P-C4' energy: -26.202 flat angles C4'-P-C4' energy: -29.239 flat angles P-C4'-P energy: -21.430 tors. eta vs tors. theta energy: -49.786 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -536.042844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.042844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.838513 (E_RNA) where: Base-Base interactions energy: -400.039 where: short stacking energy: -152.096 Base-Backbone interact. energy: -0.002 local terms energy: -136.797934 where: bonds (distance) C4'-P energy: -19.208 bonds (distance) P-C4' energy: -21.406 flat angles C4'-P-C4' energy: -30.240 flat angles P-C4'-P energy: -17.129 tors. eta vs tors. theta energy: -48.814 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: 10, replica: 3 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -524.941897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.941897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.385672 (E_RNA) where: Base-Base interactions energy: -386.323 where: short stacking energy: -141.563 Base-Backbone interact. energy: -0.003 local terms energy: -139.059814 where: bonds (distance) C4'-P energy: -16.763 bonds (distance) P-C4' energy: -22.234 flat angles C4'-P-C4' energy: -30.907 flat angles P-C4'-P energy: -21.319 tors. eta vs tors. theta energy: -47.836 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: 1 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -598.502182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.502182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.659897 (E_RNA) where: Base-Base interactions energy: -429.632 where: short stacking energy: -162.168 Base-Backbone interact. energy: -0.001 local terms energy: -169.027338 where: bonds (distance) C4'-P energy: -29.506 bonds (distance) P-C4' energy: -27.434 flat angles C4'-P-C4' energy: -34.400 flat angles P-C4'-P energy: -27.120 tors. eta vs tors. theta energy: -50.568 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -579.438171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.438171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.772045 (E_RNA) where: Base-Base interactions energy: -417.809 where: short stacking energy: -160.611 Base-Backbone interact. energy: -0.047 local terms energy: -161.915965 where: bonds (distance) C4'-P energy: -27.418 bonds (distance) P-C4' energy: -30.907 flat angles C4'-P-C4' energy: -28.552 flat angles P-C4'-P energy: -26.317 tors. eta vs tors. theta energy: -48.722 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: 3, replica: 9 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -582.674932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.674932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.915109 (E_RNA) where: Base-Base interactions energy: -419.605 where: short stacking energy: -159.789 Base-Backbone interact. energy: -0.001 local terms energy: -163.308378 where: bonds (distance) C4'-P energy: -28.761 bonds (distance) P-C4' energy: -26.554 flat angles C4'-P-C4' energy: -35.200 flat angles P-C4'-P energy: -22.568 tors. eta vs tors. theta energy: -50.226 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: 10 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -586.704501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.704501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.519406 (E_RNA) where: Base-Base interactions energy: -426.793 where: short stacking energy: -162.038 Base-Backbone interact. energy: -0.001 local terms energy: -160.726246 where: bonds (distance) C4'-P energy: -29.337 bonds (distance) P-C4' energy: -29.227 flat angles C4'-P-C4' energy: -28.620 flat angles P-C4'-P energy: -21.738 tors. eta vs tors. theta energy: -51.804 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: 5, replica: 2 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -577.197106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.197106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.265783 (E_RNA) where: Base-Base interactions energy: -415.983 where: short stacking energy: -156.038 Base-Backbone interact. energy: -0.243 local terms energy: -161.039483 where: bonds (distance) C4'-P energy: -24.811 bonds (distance) P-C4' energy: -26.369 flat angles C4'-P-C4' energy: -32.206 flat angles P-C4'-P energy: -25.448 tors. eta vs tors. theta energy: -52.206 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: 5 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -553.793740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.793740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.869414 (E_RNA) where: Base-Base interactions energy: -407.198 where: short stacking energy: -152.805 Base-Backbone interact. energy: -0.001 local terms energy: -146.669964 where: bonds (distance) C4'-P energy: -22.141 bonds (distance) P-C4' energy: -21.487 flat angles C4'-P-C4' energy: -29.145 flat angles P-C4'-P energy: -25.416 tors. eta vs tors. theta energy: -48.481 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: 7, replica: 4 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -547.078063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.078063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.524913 (E_RNA) where: Base-Base interactions energy: -392.549 where: short stacking energy: -157.119 Base-Backbone interact. energy: 0.362 local terms energy: -156.781489 where: bonds (distance) C4'-P energy: -23.269 bonds (distance) P-C4' energy: -29.812 flat angles C4'-P-C4' energy: -30.634 flat angles P-C4'-P energy: -24.054 tors. eta vs tors. theta energy: -49.012 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.444 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -536.746534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.746534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.955751 (E_RNA) where: Base-Base interactions energy: -394.158 where: short stacking energy: -146.827 Base-Backbone interact. energy: -0.001 local terms energy: -143.786297 where: bonds (distance) C4'-P energy: -20.084 bonds (distance) P-C4' energy: -29.907 flat angles C4'-P-C4' energy: -26.823 flat angles P-C4'-P energy: -18.905 tors. eta vs tors. theta energy: -48.067 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.990 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -538.018784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.018784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.586631 (E_RNA) where: Base-Base interactions energy: -397.358 where: short stacking energy: -154.754 Base-Backbone interact. energy: -0.012 local terms energy: -141.216848 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -21.677 flat angles C4'-P-C4' energy: -29.414 flat angles P-C4'-P energy: -15.624 tors. eta vs tors. theta energy: -49.170 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: 8 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -519.570043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.570043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.103054 (E_RNA) where: Base-Base interactions energy: -382.668 where: short stacking energy: -146.761 Base-Backbone interact. energy: -0.239 local terms energy: -137.195892 where: bonds (distance) C4'-P energy: -21.556 bonds (distance) P-C4' energy: -25.239 flat angles C4'-P-C4' energy: -26.055 flat angles P-C4'-P energy: -17.119 tors. eta vs tors. theta energy: -47.227 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: 1, replica: 1 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -597.851849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.851849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.305391 (E_RNA) where: Base-Base interactions energy: -428.867 where: short stacking energy: -167.706 Base-Backbone interact. energy: -0.001 local terms energy: -169.436963 where: bonds (distance) C4'-P energy: -29.721 bonds (distance) P-C4' energy: -26.392 flat angles C4'-P-C4' energy: -33.344 flat angles P-C4'-P energy: -27.124 tors. eta vs tors. theta energy: -52.856 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: 2, replica: 6 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -588.783369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.783369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.071666 (E_RNA) where: Base-Base interactions energy: -431.166 where: short stacking energy: -165.699 Base-Backbone interact. energy: -0.007 local terms energy: -157.899498 where: bonds (distance) C4'-P energy: -27.617 bonds (distance) P-C4' energy: -25.585 flat angles C4'-P-C4' energy: -31.797 flat angles P-C4'-P energy: -22.357 tors. eta vs tors. theta energy: -50.544 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: 9 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -572.597904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.597904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.089435 (E_RNA) where: Base-Base interactions energy: -411.456 where: short stacking energy: -160.613 Base-Backbone interact. energy: -0.156 local terms energy: -161.477236 where: bonds (distance) C4'-P energy: -27.667 bonds (distance) P-C4' energy: -27.892 flat angles C4'-P-C4' energy: -31.954 flat angles P-C4'-P energy: -26.944 tors. eta vs tors. theta energy: -47.019 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: 10 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -576.077577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.077577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.275818 (E_RNA) where: Base-Base interactions energy: -416.031 where: short stacking energy: -157.843 Base-Backbone interact. energy: -0.163 local terms energy: -160.081779 where: bonds (distance) C4'-P energy: -24.696 bonds (distance) P-C4' energy: -26.999 flat angles C4'-P-C4' energy: -30.331 flat angles P-C4'-P energy: -27.633 tors. eta vs tors. theta energy: -50.422 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: 2 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -576.026887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.026887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.417544 (E_RNA) where: Base-Base interactions energy: -418.641 where: short stacking energy: -163.784 Base-Backbone interact. energy: -0.003 local terms energy: -157.773543 where: bonds (distance) C4'-P energy: -19.915 bonds (distance) P-C4' energy: -28.157 flat angles C4'-P-C4' energy: -34.113 flat angles P-C4'-P energy: -24.874 tors. eta vs tors. theta energy: -50.714 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: 417 Temperature: 1.150000 Total energy: -557.099918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.099918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.776784 (E_RNA) where: Base-Base interactions energy: -409.191 where: short stacking energy: -157.529 Base-Backbone interact. energy: 0.464 local terms energy: -149.049856 where: bonds (distance) C4'-P energy: -22.505 bonds (distance) P-C4' energy: -26.735 flat angles C4'-P-C4' energy: -28.505 flat angles P-C4'-P energy: -21.427 tors. eta vs tors. theta energy: -49.877 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: 7, replica: 5 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -562.391417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.391417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.632828 (E_RNA) where: Base-Base interactions energy: -414.048 where: short stacking energy: -158.548 Base-Backbone interact. energy: 0.148 local terms energy: -148.732765 where: bonds (distance) C4'-P energy: -27.105 bonds (distance) P-C4' energy: -16.998 flat angles C4'-P-C4' energy: -32.326 flat angles P-C4'-P energy: -22.491 tors. eta vs tors. theta energy: -49.812 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: 8, replica: 7 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -541.770176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.770176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.044102 (E_RNA) where: Base-Base interactions energy: -396.856 where: short stacking energy: -149.534 Base-Backbone interact. energy: -0.001 local terms energy: -145.408033 where: bonds (distance) C4'-P energy: -19.232 bonds (distance) P-C4' energy: -24.747 flat angles C4'-P-C4' energy: -29.614 flat angles P-C4'-P energy: -21.924 tors. eta vs tors. theta energy: -49.891 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.221 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -533.302037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.302037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.581342 (E_RNA) where: Base-Base interactions energy: -389.013 where: short stacking energy: -145.540 Base-Backbone interact. energy: -0.005 local terms energy: -144.562876 where: bonds (distance) C4'-P energy: -27.144 bonds (distance) P-C4' energy: -21.787 flat angles C4'-P-C4' energy: -31.160 flat angles P-C4'-P energy: -16.213 tors. eta vs tors. theta energy: -48.259 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: 10, replica: 8 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -524.264273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.264273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.564140 (E_RNA) where: Base-Base interactions energy: -382.040 where: short stacking energy: -145.074 Base-Backbone interact. energy: -0.123 local terms energy: -142.401633 where: bonds (distance) C4'-P energy: -19.531 bonds (distance) P-C4' energy: -28.208 flat angles C4'-P-C4' energy: -32.179 flat angles P-C4'-P energy: -17.576 tors. eta vs tors. theta energy: -44.909 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: 1, replica: 1 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -594.577234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.577234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.917380 (E_RNA) where: Base-Base interactions energy: -423.210 where: short stacking energy: -163.821 Base-Backbone interact. energy: -0.001 local terms energy: -172.181875 where: bonds (distance) C4'-P energy: -26.372 bonds (distance) P-C4' energy: -31.579 flat angles C4'-P-C4' energy: -33.736 flat angles P-C4'-P energy: -29.835 tors. eta vs tors. theta energy: -50.660 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.475 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -589.730366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.730366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.070493 (E_RNA) where: Base-Base interactions energy: -426.541 where: short stacking energy: -163.910 Base-Backbone interact. energy: -0.006 local terms energy: -163.523513 where: bonds (distance) C4'-P energy: -25.950 bonds (distance) P-C4' energy: -29.941 flat angles C4'-P-C4' energy: -34.908 flat angles P-C4'-P energy: -22.549 tors. eta vs tors. theta energy: -50.176 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: 10 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -581.744798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.744798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.043324 (E_RNA) where: Base-Base interactions energy: -412.882 where: short stacking energy: -158.519 Base-Backbone interact. energy: -0.159 local terms energy: -169.002663 where: bonds (distance) C4'-P energy: -31.333 bonds (distance) P-C4' energy: -29.613 flat angles C4'-P-C4' energy: -32.503 flat angles P-C4'-P energy: -25.264 tors. eta vs tors. theta energy: -50.289 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: 9 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -568.494035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.494035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.918134 (E_RNA) where: Base-Base interactions energy: -419.692 where: short stacking energy: -161.275 Base-Backbone interact. energy: -0.006 local terms energy: -149.219506 where: bonds (distance) C4'-P energy: -14.705 bonds (distance) P-C4' energy: -26.064 flat angles C4'-P-C4' energy: -33.186 flat angles P-C4'-P energy: -25.635 tors. eta vs tors. theta energy: -49.630 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -561.845864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.845864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.895585 (E_RNA) where: Base-Base interactions energy: -419.951 where: short stacking energy: -159.201 Base-Backbone interact. energy: -0.003 local terms energy: -141.942071 where: bonds (distance) C4'-P energy: -21.493 bonds (distance) P-C4' energy: -17.884 flat angles C4'-P-C4' energy: -30.907 flat angles P-C4'-P energy: -22.006 tors. eta vs tors. theta energy: -49.652 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: 4 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -558.148703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.148703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.873933 (E_RNA) where: Base-Base interactions energy: -402.732 where: short stacking energy: -155.468 Base-Backbone interact. energy: -0.014 local terms energy: -156.128430 where: bonds (distance) C4'-P energy: -27.667 bonds (distance) P-C4' energy: -24.359 flat angles C4'-P-C4' energy: -32.759 flat angles P-C4'-P energy: -20.384 tors. eta vs tors. theta energy: -50.959 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -545.983216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.983216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.312671 (E_RNA) where: Base-Base interactions energy: -397.966 where: short stacking energy: -149.449 Base-Backbone interact. energy: -0.001 local terms energy: -148.345499 where: bonds (distance) C4'-P energy: -24.425 bonds (distance) P-C4' energy: -22.470 flat angles C4'-P-C4' energy: -29.719 flat angles P-C4'-P energy: -22.837 tors. eta vs tors. theta energy: -48.894 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: 5 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -540.828789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.828789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.372537 (E_RNA) where: Base-Base interactions energy: -394.068 where: short stacking energy: -145.340 Base-Backbone interact. energy: -0.000 local terms energy: -147.304295 where: bonds (distance) C4'-P energy: -24.145 bonds (distance) P-C4' energy: -25.618 flat angles C4'-P-C4' energy: -27.298 flat angles P-C4'-P energy: -21.743 tors. eta vs tors. theta energy: -48.501 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: 9, replica: 8 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -514.355968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.355968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.901302 (E_RNA) where: Base-Base interactions energy: -378.397 where: short stacking energy: -144.147 Base-Backbone interact. energy: 1.007 local terms energy: -138.511432 where: bonds (distance) C4'-P energy: -17.600 bonds (distance) P-C4' energy: -23.610 flat angles C4'-P-C4' energy: -35.127 flat angles P-C4'-P energy: -16.138 tors. eta vs tors. theta energy: -46.036 Dist. restrs. and SS energy: 1.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -505.673800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.673800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.512672 (E_RNA) where: Base-Base interactions energy: -389.785 where: short stacking energy: -149.944 Base-Backbone interact. energy: -0.006 local terms energy: -116.721510 where: bonds (distance) C4'-P energy: -17.447 bonds (distance) P-C4' energy: -20.526 flat angles C4'-P-C4' energy: -18.814 flat angles P-C4'-P energy: -15.421 tors. eta vs tors. theta energy: -44.514 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -580.966803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.966803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.158351 (E_RNA) where: Base-Base interactions energy: -425.144 where: short stacking energy: -161.511 Base-Backbone interact. energy: -0.001 local terms energy: -156.013393 where: bonds (distance) C4'-P energy: -21.893 bonds (distance) P-C4' energy: -28.500 flat angles C4'-P-C4' energy: -32.420 flat angles P-C4'-P energy: -23.169 tors. eta vs tors. theta energy: -50.031 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: 10 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -584.174422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.174422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.445633 (E_RNA) where: Base-Base interactions energy: -425.586 where: short stacking energy: -164.000 Base-Backbone interact. energy: -0.001 local terms energy: -158.858116 where: bonds (distance) C4'-P energy: -26.934 bonds (distance) P-C4' energy: -28.676 flat angles C4'-P-C4' energy: -29.320 flat angles P-C4'-P energy: -25.729 tors. eta vs tors. theta energy: -48.199 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: 6 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -586.698521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.698521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.855719 (E_RNA) where: Base-Base interactions energy: -421.547 where: short stacking energy: -159.377 Base-Backbone interact. energy: -0.412 local terms energy: -164.896439 where: bonds (distance) C4'-P energy: -22.488 bonds (distance) P-C4' energy: -31.978 flat angles C4'-P-C4' energy: -34.407 flat angles P-C4'-P energy: -26.169 tors. eta vs tors. theta energy: -49.855 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: 2 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -574.223506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.223506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.533200 (E_RNA) where: Base-Base interactions energy: -417.198 where: short stacking energy: -158.336 Base-Backbone interact. energy: -0.241 local terms energy: -157.094181 where: bonds (distance) C4'-P energy: -30.753 bonds (distance) P-C4' energy: -21.934 flat angles C4'-P-C4' energy: -34.397 flat angles P-C4'-P energy: -20.676 tors. eta vs tors. theta energy: -49.334 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: 5, replica: 9 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -560.110915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.110915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.270378 (E_RNA) where: Base-Base interactions energy: -416.660 where: short stacking energy: -156.343 Base-Backbone interact. energy: -0.001 local terms energy: -143.609291 where: bonds (distance) C4'-P energy: -21.062 bonds (distance) P-C4' energy: -21.943 flat angles C4'-P-C4' energy: -31.037 flat angles P-C4'-P energy: -21.145 tors. eta vs tors. theta energy: -48.422 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -557.175344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.175344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.858796 (E_RNA) where: Base-Base interactions energy: -402.077 where: short stacking energy: -148.091 Base-Backbone interact. energy: -0.015 local terms energy: -155.766254 where: bonds (distance) C4'-P energy: -26.501 bonds (distance) P-C4' energy: -27.247 flat angles C4'-P-C4' energy: -30.774 flat angles P-C4'-P energy: -20.007 tors. eta vs tors. theta energy: -51.238 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -547.374903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.374903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.812217 (E_RNA) where: Base-Base interactions energy: -397.960 where: short stacking energy: -152.040 Base-Backbone interact. energy: -0.001 local terms energy: -149.850967 where: bonds (distance) C4'-P energy: -23.870 bonds (distance) P-C4' energy: -24.538 flat angles C4'-P-C4' energy: -32.197 flat angles P-C4'-P energy: -19.308 tors. eta vs tors. theta energy: -49.938 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -530.355351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.355351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.743176 (E_RNA) where: Base-Base interactions energy: -393.605 where: short stacking energy: -143.628 Base-Backbone interact. energy: -0.246 local terms energy: -136.892621 where: bonds (distance) C4'-P energy: -20.390 bonds (distance) P-C4' energy: -20.855 flat angles C4'-P-C4' energy: -29.233 flat angles P-C4'-P energy: -17.776 tors. eta vs tors. theta energy: -48.638 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -532.014504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.014504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.719692 (E_RNA) where: Base-Base interactions energy: -388.339 where: short stacking energy: -150.155 Base-Backbone interact. energy: -0.001 local terms energy: -144.380200 where: bonds (distance) C4'-P energy: -24.156 bonds (distance) P-C4' energy: -23.316 flat angles C4'-P-C4' energy: -30.871 flat angles P-C4'-P energy: -18.288 tors. eta vs tors. theta energy: -47.749 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -527.303937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.303937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.017755 (E_RNA) where: Base-Base interactions energy: -380.353 where: short stacking energy: -145.225 Base-Backbone interact. energy: -0.004 local terms energy: -147.660495 where: bonds (distance) C4'-P energy: -22.414 bonds (distance) P-C4' energy: -26.723 flat angles C4'-P-C4' energy: -32.862 flat angles P-C4'-P energy: -17.959 tors. eta vs tors. theta energy: -47.703 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -598.027167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.027167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.253694 (E_RNA) where: Base-Base interactions energy: -432.934 where: short stacking energy: -164.748 Base-Backbone interact. energy: -0.001 local terms energy: -165.318821 where: bonds (distance) C4'-P energy: -27.839 bonds (distance) P-C4' energy: -28.730 flat angles C4'-P-C4' energy: -32.268 flat angles P-C4'-P energy: -25.458 tors. eta vs tors. theta energy: -51.023 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: 2, replica: 1 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -585.153159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.153159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.701184 (E_RNA) where: Base-Base interactions energy: -417.979 where: short stacking energy: -166.065 Base-Backbone interact. energy: -0.000 local terms energy: -167.721291 where: bonds (distance) C4'-P energy: -27.539 bonds (distance) P-C4' energy: -30.402 flat angles C4'-P-C4' energy: -30.767 flat angles P-C4'-P energy: -28.119 tors. eta vs tors. theta energy: -50.894 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: 3, replica: 2 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -579.071232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.071232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.185489 (E_RNA) where: Base-Base interactions energy: -423.412 where: short stacking energy: -166.829 Base-Backbone interact. energy: -0.042 local terms energy: -155.731787 where: bonds (distance) C4'-P energy: -20.427 bonds (distance) P-C4' energy: -25.795 flat angles C4'-P-C4' energy: -31.106 flat angles P-C4'-P energy: -27.165 tors. eta vs tors. theta energy: -51.239 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -583.619739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.619739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.788862 (E_RNA) where: Base-Base interactions energy: -422.725 where: short stacking energy: -160.159 Base-Backbone interact. energy: -0.002 local terms energy: -161.061995 where: bonds (distance) C4'-P energy: -23.553 bonds (distance) P-C4' energy: -32.254 flat angles C4'-P-C4' energy: -31.887 flat angles P-C4'-P energy: -21.817 tors. eta vs tors. theta energy: -51.551 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -565.086245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.086245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.468827 (E_RNA) where: Base-Base interactions energy: -416.923 where: short stacking energy: -156.379 Base-Backbone interact. energy: -0.000 local terms energy: -148.545183 where: bonds (distance) C4'-P energy: -29.156 bonds (distance) P-C4' energy: -18.277 flat angles C4'-P-C4' energy: -31.645 flat angles P-C4'-P energy: -21.025 tors. eta vs tors. theta energy: -48.442 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: 9 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -564.076703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.076703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.124575 (E_RNA) where: Base-Base interactions energy: -415.806 where: short stacking energy: -151.888 Base-Backbone interact. energy: -0.000 local terms energy: -148.317748 where: bonds (distance) C4'-P energy: -23.350 bonds (distance) P-C4' energy: -23.618 flat angles C4'-P-C4' energy: -30.724 flat angles P-C4'-P energy: -21.196 tors. eta vs tors. theta energy: -49.430 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: 7, replica: 4 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -549.408150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.408150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.436047 (E_RNA) where: Base-Base interactions energy: -398.539 where: short stacking energy: -149.938 Base-Backbone interact. energy: -0.001 local terms energy: -152.209716 where: bonds (distance) C4'-P energy: -19.350 bonds (distance) P-C4' energy: -29.570 flat angles C4'-P-C4' energy: -29.771 flat angles P-C4'-P energy: -23.585 tors. eta vs tors. theta energy: -49.934 Dist. restrs. and SS energy: 0.028 (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: 8 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -546.016377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.016377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.823555 (E_RNA) where: Base-Base interactions energy: -393.880 where: short stacking energy: -155.044 Base-Backbone interact. energy: -0.001 local terms energy: -152.941930 where: bonds (distance) C4'-P energy: -25.831 bonds (distance) P-C4' energy: -24.417 flat angles C4'-P-C4' energy: -30.714 flat angles P-C4'-P energy: -23.990 tors. eta vs tors. theta energy: -47.991 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -542.686417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.686417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.142636 (E_RNA) where: Base-Base interactions energy: -391.782 where: short stacking energy: -154.587 Base-Backbone interact. energy: -0.465 local terms energy: -150.895424 where: bonds (distance) C4'-P energy: -27.018 bonds (distance) P-C4' energy: -20.776 flat angles C4'-P-C4' energy: -30.518 flat angles P-C4'-P energy: -23.622 tors. eta vs tors. theta energy: -48.962 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -522.393005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.393005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.814620 (E_RNA) where: Base-Base interactions energy: -385.864 where: short stacking energy: -141.430 Base-Backbone interact. energy: -0.001 local terms energy: -137.810471 where: bonds (distance) C4'-P energy: -19.831 bonds (distance) P-C4' energy: -20.409 flat angles C4'-P-C4' energy: -27.788 flat angles P-C4'-P energy: -23.819 tors. eta vs tors. theta energy: -45.963 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.860 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -591.575681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.575681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.741679 (E_RNA) where: Base-Base interactions energy: -419.284 where: short stacking energy: -160.216 Base-Backbone interact. energy: -0.000 local terms energy: -172.457629 where: bonds (distance) C4'-P energy: -31.314 bonds (distance) P-C4' energy: -32.927 flat angles C4'-P-C4' energy: -30.555 flat angles P-C4'-P energy: -27.567 tors. eta vs tors. theta energy: -50.095 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -585.322426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.322426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.788311 (E_RNA) where: Base-Base interactions energy: -424.901 where: short stacking energy: -163.095 Base-Backbone interact. energy: -0.004 local terms energy: -160.883658 where: bonds (distance) C4'-P energy: -29.699 bonds (distance) P-C4' energy: -29.269 flat angles C4'-P-C4' energy: -32.701 flat angles P-C4'-P energy: -21.120 tors. eta vs tors. theta energy: -48.095 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: 3, replica: 1 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -582.608197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.608197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.727948 (E_RNA) where: Base-Base interactions energy: -429.431 where: short stacking energy: -168.037 Base-Backbone interact. energy: -0.001 local terms energy: -153.295817 where: bonds (distance) C4'-P energy: -27.807 bonds (distance) P-C4' energy: -20.627 flat angles C4'-P-C4' energy: -31.278 flat angles P-C4'-P energy: -23.232 tors. eta vs tors. theta energy: -50.353 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: 7 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -579.461306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.461306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.924258 (E_RNA) where: Base-Base interactions energy: -418.406 where: short stacking energy: -159.957 Base-Backbone interact. energy: 0.216 local terms energy: -161.734620 where: bonds (distance) C4'-P energy: -25.260 bonds (distance) P-C4' energy: -29.346 flat angles C4'-P-C4' energy: -29.920 flat angles P-C4'-P energy: -25.892 tors. eta vs tors. theta energy: -51.317 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -559.218720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.218720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.320600 (E_RNA) where: Base-Base interactions energy: -404.950 where: short stacking energy: -153.414 Base-Backbone interact. energy: 0.059 local terms energy: -154.429832 where: bonds (distance) C4'-P energy: -22.776 bonds (distance) P-C4' energy: -28.230 flat angles C4'-P-C4' energy: -28.392 flat angles P-C4'-P energy: -26.680 tors. eta vs tors. theta energy: -48.352 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -551.184011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.184011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.566482 (E_RNA) where: Base-Base interactions energy: -408.137 where: short stacking energy: -153.204 Base-Backbone interact. energy: -0.047 local terms energy: -143.382869 where: bonds (distance) C4'-P energy: -20.893 bonds (distance) P-C4' energy: -24.163 flat angles C4'-P-C4' energy: -28.787 flat angles P-C4'-P energy: -19.809 tors. eta vs tors. theta energy: -49.730 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -551.616532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.616532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.051508 (E_RNA) where: Base-Base interactions energy: -412.139 where: short stacking energy: -150.503 Base-Backbone interact. energy: 2.532 local terms energy: -142.444552 where: bonds (distance) C4'-P energy: -19.638 bonds (distance) P-C4' energy: -20.007 flat angles C4'-P-C4' energy: -29.905 flat angles P-C4'-P energy: -24.170 tors. eta vs tors. theta energy: -48.724 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: 8, replica: 3 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -544.147645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.147645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.402868 (E_RNA) where: Base-Base interactions energy: -395.277 where: short stacking energy: -143.560 Base-Backbone interact. energy: -0.004 local terms energy: -149.525360 where: bonds (distance) C4'-P energy: -28.298 bonds (distance) P-C4' energy: -24.709 flat angles C4'-P-C4' energy: -30.204 flat angles P-C4'-P energy: -15.590 tors. eta vs tors. theta energy: -50.724 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.404 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -542.475484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.475484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.029533 (E_RNA) where: Base-Base interactions energy: -397.511 where: short stacking energy: -151.342 Base-Backbone interact. energy: -0.002 local terms energy: -145.515816 where: bonds (distance) C4'-P energy: -24.545 bonds (distance) P-C4' energy: -21.773 flat angles C4'-P-C4' energy: -29.907 flat angles P-C4'-P energy: -19.063 tors. eta vs tors. theta energy: -50.227 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: 5 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -514.064798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.064798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.167700 (E_RNA) where: Base-Base interactions energy: -381.722 where: short stacking energy: -143.060 Base-Backbone interact. energy: -0.002 local terms energy: -133.296773 where: bonds (distance) C4'-P energy: -15.271 bonds (distance) P-C4' energy: -24.064 flat angles C4'-P-C4' energy: -28.334 flat angles P-C4'-P energy: -19.426 tors. eta vs tors. theta energy: -46.202 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.853 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -589.928082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.928082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.043020 (E_RNA) where: Base-Base interactions energy: -421.434 where: short stacking energy: -157.334 Base-Backbone interact. energy: -0.001 local terms energy: -168.607985 where: bonds (distance) C4'-P energy: -28.049 bonds (distance) P-C4' energy: -32.864 flat angles C4'-P-C4' energy: -31.394 flat angles P-C4'-P energy: -24.468 tors. eta vs tors. theta energy: -51.833 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: 10 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -605.620520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.620520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.773395 (E_RNA) where: Base-Base interactions energy: -431.736 where: short stacking energy: -165.455 Base-Backbone interact. energy: -0.001 local terms energy: -174.037206 where: bonds (distance) C4'-P energy: -32.411 bonds (distance) P-C4' energy: -28.917 flat angles C4'-P-C4' energy: -34.412 flat angles P-C4'-P energy: -25.909 tors. eta vs tors. theta energy: -52.388 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: 7 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -583.442463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.442463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.722856 (E_RNA) where: Base-Base interactions energy: -422.153 where: short stacking energy: -157.760 Base-Backbone interact. energy: -0.009 local terms energy: -161.561254 where: bonds (distance) C4'-P energy: -28.244 bonds (distance) P-C4' energy: -28.026 flat angles C4'-P-C4' energy: -30.242 flat angles P-C4'-P energy: -25.942 tors. eta vs tors. theta energy: -49.106 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: 4, replica: 1 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -575.990477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.990477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.119339 (E_RNA) where: Base-Base interactions energy: -418.056 where: short stacking energy: -160.850 Base-Backbone interact. energy: -0.004 local terms energy: -158.059812 where: bonds (distance) C4'-P energy: -30.944 bonds (distance) P-C4' energy: -21.267 flat angles C4'-P-C4' energy: -31.684 flat angles P-C4'-P energy: -26.061 tors. eta vs tors. theta energy: -48.103 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: 4 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -560.840467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.840467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.289788 (E_RNA) where: Base-Base interactions energy: -406.904 where: short stacking energy: -155.850 Base-Backbone interact. energy: -0.009 local terms energy: -154.376785 where: bonds (distance) C4'-P energy: -22.775 bonds (distance) P-C4' energy: -26.168 flat angles C4'-P-C4' energy: -31.389 flat angles P-C4'-P energy: -23.187 tors. eta vs tors. theta energy: -50.858 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -551.667555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.667555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.936473 (E_RNA) where: Base-Base interactions energy: -403.532 where: short stacking energy: -154.210 Base-Backbone interact. energy: -0.002 local terms energy: -148.401804 where: bonds (distance) C4'-P energy: -27.504 bonds (distance) P-C4' energy: -28.294 flat angles C4'-P-C4' energy: -23.765 flat angles P-C4'-P energy: -20.036 tors. eta vs tors. theta energy: -48.802 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: 7, replica: 3 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -546.557890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.557890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.791158 (E_RNA) where: Base-Base interactions energy: -405.270 where: short stacking energy: -156.952 Base-Backbone interact. energy: -0.047 local terms energy: -141.798498 where: bonds (distance) C4'-P energy: -18.277 bonds (distance) P-C4' energy: -24.282 flat angles C4'-P-C4' energy: -27.810 flat angles P-C4'-P energy: -21.778 tors. eta vs tors. theta energy: -49.651 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.324 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -540.219986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.219986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.335346 (E_RNA) where: Base-Base interactions energy: -400.981 where: short stacking energy: -148.559 Base-Backbone interact. energy: -0.001 local terms energy: -139.353656 where: bonds (distance) C4'-P energy: -22.865 bonds (distance) P-C4' energy: -21.076 flat angles C4'-P-C4' energy: -24.743 flat angles P-C4'-P energy: -22.133 tors. eta vs tors. theta energy: -48.538 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: 5 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -522.907383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.907383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.725744 (E_RNA) where: Base-Base interactions energy: -392.109 where: short stacking energy: -147.650 Base-Backbone interact. energy: -0.010 local terms energy: -132.757264 where: bonds (distance) C4'-P energy: -16.753 bonds (distance) P-C4' energy: -28.635 flat angles C4'-P-C4' energy: -26.413 flat angles P-C4'-P energy: -17.662 tors. eta vs tors. theta energy: -43.294 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.150 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -531.302068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.302068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.481591 (E_RNA) where: Base-Base interactions energy: -384.822 where: short stacking energy: -149.442 Base-Backbone interact. energy: 1.565 local terms energy: -149.224786 where: bonds (distance) C4'-P energy: -24.369 bonds (distance) P-C4' energy: -14.382 flat angles C4'-P-C4' energy: -34.239 flat angles P-C4'-P energy: -26.378 tors. eta vs tors. theta energy: -49.858 Dist. restrs. and SS energy: 1.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -602.220407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.220407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.364363 (E_RNA) where: Base-Base interactions energy: -437.118 where: short stacking energy: -171.160 Base-Backbone interact. energy: -0.006 local terms energy: -165.240016 where: bonds (distance) C4'-P energy: -24.103 bonds (distance) P-C4' energy: -31.165 flat angles C4'-P-C4' energy: -32.196 flat angles P-C4'-P energy: -27.869 tors. eta vs tors. theta energy: -49.908 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: 10 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -589.989103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.989103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.282541 (E_RNA) where: Base-Base interactions energy: -424.583 where: short stacking energy: -163.656 Base-Backbone interact. energy: -0.001 local terms energy: -165.698974 where: bonds (distance) C4'-P energy: -27.539 bonds (distance) P-C4' energy: -29.709 flat angles C4'-P-C4' energy: -32.530 flat angles P-C4'-P energy: -23.585 tors. eta vs tors. theta energy: -52.336 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: 7 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -578.101613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.101613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.260607 (E_RNA) where: Base-Base interactions energy: -412.617 where: short stacking energy: -155.165 Base-Backbone interact. energy: -0.001 local terms energy: -165.642620 where: bonds (distance) C4'-P energy: -29.411 bonds (distance) P-C4' energy: -30.953 flat angles C4'-P-C4' energy: -31.072 flat angles P-C4'-P energy: -23.567 tors. eta vs tors. theta energy: -50.640 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: 4 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -569.397898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.397898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.093238 (E_RNA) where: Base-Base interactions energy: -409.225 where: short stacking energy: -156.263 Base-Backbone interact. energy: -0.001 local terms energy: -160.867653 where: bonds (distance) C4'-P energy: -24.297 bonds (distance) P-C4' energy: -30.147 flat angles C4'-P-C4' energy: -32.797 flat angles P-C4'-P energy: -23.394 tors. eta vs tors. theta energy: -50.232 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -568.054747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.054747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.216368 (E_RNA) where: Base-Base interactions energy: -416.284 where: short stacking energy: -157.427 Base-Backbone interact. energy: -0.002 local terms energy: -151.930320 where: bonds (distance) C4'-P energy: -25.949 bonds (distance) P-C4' energy: -24.998 flat angles C4'-P-C4' energy: -30.386 flat angles P-C4'-P energy: -20.904 tors. eta vs tors. theta energy: -49.694 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: 6, replica: 6 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -553.645365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.645365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.868400 (E_RNA) where: Base-Base interactions energy: -411.944 where: short stacking energy: -151.608 Base-Backbone interact. energy: -0.013 local terms energy: -141.911180 where: bonds (distance) C4'-P energy: -28.383 bonds (distance) P-C4' energy: -20.585 flat angles C4'-P-C4' energy: -23.814 flat angles P-C4'-P energy: -20.401 tors. eta vs tors. theta energy: -48.728 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: 3 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -572.529120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.529120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.083707 (E_RNA) where: Base-Base interactions energy: -417.084 where: short stacking energy: -156.325 Base-Backbone interact. energy: -0.004 local terms energy: -156.443646 where: bonds (distance) C4'-P energy: -29.647 bonds (distance) P-C4' energy: -28.979 flat angles C4'-P-C4' energy: -24.568 flat angles P-C4'-P energy: -24.334 tors. eta vs tors. theta energy: -48.916 Dist. restrs. and SS energy: 0.555 (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: 9 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -535.733475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.733475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.203644 (E_RNA) where: Base-Base interactions energy: -396.390 where: short stacking energy: -148.656 Base-Backbone interact. energy: -0.043 local terms energy: -139.770389 where: bonds (distance) C4'-P energy: -17.375 bonds (distance) P-C4' energy: -28.844 flat angles C4'-P-C4' energy: -23.124 flat angles P-C4'-P energy: -23.074 tors. eta vs tors. theta energy: -47.353 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: 5 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -522.434201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.434201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.796546 (E_RNA) where: Base-Base interactions energy: -401.462 where: short stacking energy: -148.162 Base-Backbone interact. energy: -0.047 local terms energy: -121.603742 where: bonds (distance) C4'-P energy: -21.347 bonds (distance) P-C4' energy: -14.586 flat angles C4'-P-C4' energy: -22.574 flat angles P-C4'-P energy: -17.970 tors. eta vs tors. theta energy: -45.127 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -514.472082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.472082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.930492 (E_RNA) where: Base-Base interactions energy: -379.416 where: short stacking energy: -141.178 Base-Backbone interact. energy: -0.050 local terms energy: -135.465001 where: bonds (distance) C4'-P energy: -21.063 bonds (distance) P-C4' energy: -25.670 flat angles C4'-P-C4' energy: -31.179 flat angles P-C4'-P energy: -12.201 tors. eta vs tors. theta energy: -45.351 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: 1, replica: 10 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -595.644158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.644158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.752730 (E_RNA) where: Base-Base interactions energy: -433.392 where: short stacking energy: -165.987 Base-Backbone interact. energy: -0.001 local terms energy: -162.359348 where: bonds (distance) C4'-P energy: -23.163 bonds (distance) P-C4' energy: -31.370 flat angles C4'-P-C4' energy: -32.120 flat angles P-C4'-P energy: -25.690 tors. eta vs tors. theta energy: -50.017 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: 2 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -584.413300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.413300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.474373 (E_RNA) where: Base-Base interactions energy: -422.646 where: short stacking energy: -161.183 Base-Backbone interact. energy: -0.003 local terms energy: -161.931992 where: bonds (distance) C4'-P energy: -26.279 bonds (distance) P-C4' energy: -26.909 flat angles C4'-P-C4' energy: -34.495 flat angles P-C4'-P energy: -23.253 tors. eta vs tors. theta energy: -50.996 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -573.156427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.156427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.482328 (E_RNA) where: Base-Base interactions energy: -414.767 where: short stacking energy: -159.260 Base-Backbone interact. energy: -0.486 local terms energy: -158.229928 where: bonds (distance) C4'-P energy: -22.174 bonds (distance) P-C4' energy: -27.381 flat angles C4'-P-C4' energy: -33.479 flat angles P-C4'-P energy: -24.583 tors. eta vs tors. theta energy: -50.612 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: 4 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -578.700816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.700816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.791613 (E_RNA) where: Base-Base interactions energy: -426.405 where: short stacking energy: -160.803 Base-Backbone interact. energy: -0.001 local terms energy: -152.386060 where: bonds (distance) C4'-P energy: -28.224 bonds (distance) P-C4' energy: -21.233 flat angles C4'-P-C4' energy: -25.882 flat angles P-C4'-P energy: -24.314 tors. eta vs tors. theta energy: -52.733 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: 5, replica: 6 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -566.900439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.900439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.656082 (E_RNA) where: Base-Base interactions energy: -411.047 where: short stacking energy: -158.725 Base-Backbone interact. energy: -0.257 local terms energy: -156.352273 where: bonds (distance) C4'-P energy: -25.464 bonds (distance) P-C4' energy: -31.251 flat angles C4'-P-C4' energy: -28.232 flat angles P-C4'-P energy: -21.807 tors. eta vs tors. theta energy: -49.598 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -558.873229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.873229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.136496 (E_RNA) where: Base-Base interactions energy: -417.919 where: short stacking energy: -156.831 Base-Backbone interact. energy: -0.002 local terms energy: -141.215425 where: bonds (distance) C4'-P energy: -22.215 bonds (distance) P-C4' energy: -17.168 flat angles C4'-P-C4' energy: -30.752 flat angles P-C4'-P energy: -22.522 tors. eta vs tors. theta energy: -48.558 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: 7, replica: 9 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -540.239072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.239072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.503183 (E_RNA) where: Base-Base interactions energy: -407.918 where: short stacking energy: -154.699 Base-Backbone interact. energy: -0.002 local terms energy: -132.582470 where: bonds (distance) C4'-P energy: -24.236 bonds (distance) P-C4' energy: -18.285 flat angles C4'-P-C4' energy: -23.513 flat angles P-C4'-P energy: -18.894 tors. eta vs tors. theta energy: -47.654 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: 3 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -540.931769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.931769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.623858 (E_RNA) where: Base-Base interactions energy: -395.272 where: short stacking energy: -147.034 Base-Backbone interact. energy: -0.001 local terms energy: -146.827941 where: bonds (distance) C4'-P energy: -25.141 bonds (distance) P-C4' energy: -24.775 flat angles C4'-P-C4' energy: -26.279 flat angles P-C4'-P energy: -21.168 tors. eta vs tors. theta energy: -49.465 Dist. restrs. and SS energy: 0.692 (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: 8 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -549.231376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.231376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.717302 (E_RNA) where: Base-Base interactions energy: -401.913 where: short stacking energy: -150.863 Base-Backbone interact. energy: -0.001 local terms energy: -147.803162 where: bonds (distance) C4'-P energy: -27.701 bonds (distance) P-C4' energy: -17.293 flat angles C4'-P-C4' energy: -29.633 flat angles P-C4'-P energy: -22.249 tors. eta vs tors. theta energy: -50.928 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: 5 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -517.358370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.358370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.609086 (E_RNA) where: Base-Base interactions energy: -391.451 where: short stacking energy: -147.262 Base-Backbone interact. energy: -0.009 local terms energy: -126.288561 where: bonds (distance) C4'-P energy: -14.635 bonds (distance) P-C4' energy: -21.452 flat angles C4'-P-C4' energy: -27.613 flat angles P-C4'-P energy: -14.534 tors. eta vs tors. theta energy: -48.054 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -597.938459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.938459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.226374 (E_RNA) where: Base-Base interactions energy: -438.062 where: short stacking energy: -165.841 Base-Backbone interact. energy: -0.000 local terms energy: -160.163902 where: bonds (distance) C4'-P energy: -25.290 bonds (distance) P-C4' energy: -28.409 flat angles C4'-P-C4' energy: -31.690 flat angles P-C4'-P energy: -24.384 tors. eta vs tors. theta energy: -50.392 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -581.631404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.631404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.114227 (E_RNA) where: Base-Base interactions energy: -424.352 where: short stacking energy: -157.334 Base-Backbone interact. energy: -0.004 local terms energy: -157.758940 where: bonds (distance) C4'-P energy: -27.605 bonds (distance) P-C4' energy: -26.160 flat angles C4'-P-C4' energy: -32.791 flat angles P-C4'-P energy: -23.063 tors. eta vs tors. theta energy: -48.141 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: 3, replica: 7 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -574.440089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.440089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.646315 (E_RNA) where: Base-Base interactions energy: -422.620 where: short stacking energy: -163.116 Base-Backbone interact. energy: -0.003 local terms energy: -152.024105 where: bonds (distance) C4'-P energy: -17.274 bonds (distance) P-C4' energy: -27.270 flat angles C4'-P-C4' energy: -33.372 flat angles P-C4'-P energy: -23.402 tors. eta vs tors. theta energy: -50.706 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: 4 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -574.516299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.516299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.020590 (E_RNA) where: Base-Base interactions energy: -421.050 where: short stacking energy: -160.726 Base-Backbone interact. energy: -0.001 local terms energy: -153.969955 where: bonds (distance) C4'-P energy: -23.568 bonds (distance) P-C4' energy: -25.252 flat angles C4'-P-C4' energy: -32.693 flat angles P-C4'-P energy: -24.009 tors. eta vs tors. theta energy: -48.447 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: 5, replica: 6 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -567.755054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.755054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.892772 (E_RNA) where: Base-Base interactions energy: -414.256 where: short stacking energy: -153.419 Base-Backbone interact. energy: -0.014 local terms energy: -153.622291 where: bonds (distance) C4'-P energy: -21.752 bonds (distance) P-C4' energy: -28.307 flat angles C4'-P-C4' energy: -31.377 flat angles P-C4'-P energy: -24.215 tors. eta vs tors. theta energy: -47.971 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: 1 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -563.133100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.133100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.746819 (E_RNA) where: Base-Base interactions energy: -418.115 where: short stacking energy: -159.610 Base-Backbone interact. energy: -0.000 local terms energy: -145.631456 where: bonds (distance) C4'-P energy: -22.324 bonds (distance) P-C4' energy: -20.397 flat angles C4'-P-C4' energy: -31.756 flat angles P-C4'-P energy: -23.224 tors. eta vs tors. theta energy: -47.930 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -550.538272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.538272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.731091 (E_RNA) where: Base-Base interactions energy: -410.440 where: short stacking energy: -155.726 Base-Backbone interact. energy: -0.000 local terms energy: -140.290734 where: bonds (distance) C4'-P energy: -17.241 bonds (distance) P-C4' energy: -18.819 flat angles C4'-P-C4' energy: -30.575 flat angles P-C4'-P energy: -23.771 tors. eta vs tors. theta energy: -49.884 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: 8, replica: 8 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -536.864704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.864704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.211358 (E_RNA) where: Base-Base interactions energy: -392.347 where: short stacking energy: -145.680 Base-Backbone interact. energy: -1.355 local terms energy: -143.509473 where: bonds (distance) C4'-P energy: -17.737 bonds (distance) P-C4' energy: -22.773 flat angles C4'-P-C4' energy: -31.310 flat angles P-C4'-P energy: -21.000 tors. eta vs tors. theta energy: -50.691 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: 9, replica: 3 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -529.430594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.430594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.060621 (E_RNA) where: Base-Base interactions energy: -389.863 where: short stacking energy: -145.051 Base-Backbone interact. energy: -0.012 local terms energy: -140.186140 where: bonds (distance) C4'-P energy: -25.280 bonds (distance) P-C4' energy: -18.876 flat angles C4'-P-C4' energy: -29.129 flat angles P-C4'-P energy: -21.846 tors. eta vs tors. theta energy: -45.055 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: 10, replica: 5 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -505.531477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.531477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.027351 (E_RNA) where: Base-Base interactions energy: -375.817 where: short stacking energy: -146.626 Base-Backbone interact. energy: -0.064 local terms energy: -131.146662 where: bonds (distance) C4'-P energy: -14.929 bonds (distance) P-C4' energy: -23.752 flat angles C4'-P-C4' energy: -24.547 flat angles P-C4'-P energy: -23.792 tors. eta vs tors. theta energy: -44.127 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: 1, replica: 10 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -592.342655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.342655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.710594 (E_RNA) where: Base-Base interactions energy: -427.321 where: short stacking energy: -159.409 Base-Backbone interact. energy: -0.004 local terms energy: -165.384775 where: bonds (distance) C4'-P energy: -21.264 bonds (distance) P-C4' energy: -33.427 flat angles C4'-P-C4' energy: -32.326 flat angles P-C4'-P energy: -24.457 tors. eta vs tors. theta energy: -53.911 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: 2 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -589.806730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.806730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.078234 (E_RNA) where: Base-Base interactions energy: -419.330 where: short stacking energy: -159.255 Base-Backbone interact. energy: -0.015 local terms energy: -170.785751 where: bonds (distance) C4'-P energy: -31.405 bonds (distance) P-C4' energy: -33.052 flat angles C4'-P-C4' energy: -32.733 flat angles P-C4'-P energy: -22.636 tors. eta vs tors. theta energy: -50.961 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -581.571181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.571181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.759373 (E_RNA) where: Base-Base interactions energy: -419.048 where: short stacking energy: -163.127 Base-Backbone interact. energy: -0.000 local terms energy: -162.710620 where: bonds (distance) C4'-P energy: -28.152 bonds (distance) P-C4' energy: -29.271 flat angles C4'-P-C4' energy: -31.665 flat angles P-C4'-P energy: -23.697 tors. eta vs tors. theta energy: -49.924 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: 7 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -563.917570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.917570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.131379 (E_RNA) where: Base-Base interactions energy: -405.149 where: short stacking energy: -155.477 Base-Backbone interact. energy: -0.001 local terms energy: -158.981525 where: bonds (distance) C4'-P energy: -27.651 bonds (distance) P-C4' energy: -27.481 flat angles C4'-P-C4' energy: -30.689 flat angles P-C4'-P energy: -24.866 tors. eta vs tors. theta energy: -48.295 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: 1 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -564.713887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.713887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.134502 (E_RNA) where: Base-Base interactions energy: -414.078 where: short stacking energy: -158.596 Base-Backbone interact. energy: -0.001 local terms energy: -151.616853 where: bonds (distance) C4'-P energy: -19.898 bonds (distance) P-C4' energy: -25.709 flat angles C4'-P-C4' energy: -31.333 flat angles P-C4'-P energy: -24.715 tors. eta vs tors. theta energy: -49.962 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.561 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -564.502002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.502002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.713822 (E_RNA) where: Base-Base interactions energy: -413.710 where: short stacking energy: -163.548 Base-Backbone interact. energy: -0.007 local terms energy: -150.996691 where: bonds (distance) C4'-P energy: -23.802 bonds (distance) P-C4' energy: -22.082 flat angles C4'-P-C4' energy: -32.109 flat angles P-C4'-P energy: -21.547 tors. eta vs tors. theta energy: -51.457 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: 9 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -563.360171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.360171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.631763 (E_RNA) where: Base-Base interactions energy: -410.089 where: short stacking energy: -157.148 Base-Backbone interact. energy: -0.125 local terms energy: -153.417587 where: bonds (distance) C4'-P energy: -26.979 bonds (distance) P-C4' energy: -32.256 flat angles C4'-P-C4' energy: -26.327 flat angles P-C4'-P energy: -21.456 tors. eta vs tors. theta energy: -46.400 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -544.390127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.390127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.151567 (E_RNA) where: Base-Base interactions energy: -400.146 where: short stacking energy: -155.312 Base-Backbone interact. energy: -0.005 local terms energy: -145.045727 where: bonds (distance) C4'-P energy: -17.991 bonds (distance) P-C4' energy: -28.451 flat angles C4'-P-C4' energy: -28.471 flat angles P-C4'-P energy: -19.212 tors. eta vs tors. theta energy: -50.920 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -524.138111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.138111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.713850 (E_RNA) where: Base-Base interactions energy: -389.537 where: short stacking energy: -147.123 Base-Backbone interact. energy: -0.025 local terms energy: -136.675024 where: bonds (distance) C4'-P energy: -24.823 bonds (distance) P-C4' energy: -26.477 flat angles C4'-P-C4' energy: -27.690 flat angles P-C4'-P energy: -12.383 tors. eta vs tors. theta energy: -45.302 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.523 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -528.841581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.841581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.010830 (E_RNA) where: Base-Base interactions energy: -374.627 where: short stacking energy: -142.617 Base-Backbone interact. energy: -0.052 local terms energy: -154.794006 where: bonds (distance) C4'-P energy: -28.520 bonds (distance) P-C4' energy: -28.115 flat angles C4'-P-C4' energy: -30.992 flat angles P-C4'-P energy: -18.923 tors. eta vs tors. theta energy: -48.244 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.462 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -595.894001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.894001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.003712 (E_RNA) where: Base-Base interactions energy: -428.052 where: short stacking energy: -165.907 Base-Backbone interact. energy: -0.002 local terms energy: -167.949681 where: bonds (distance) C4'-P energy: -32.583 bonds (distance) P-C4' energy: -25.188 flat angles C4'-P-C4' energy: -33.304 flat angles P-C4'-P energy: -27.912 tors. eta vs tors. theta energy: -48.963 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: 427 Temperature: 0.950000 Total energy: -592.296418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.296418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.897156 (E_RNA) where: Base-Base interactions energy: -425.248 where: short stacking energy: -161.906 Base-Backbone interact. energy: -0.001 local terms energy: -167.648242 where: bonds (distance) C4'-P energy: -25.614 bonds (distance) P-C4' energy: -30.974 flat angles C4'-P-C4' energy: -33.264 flat angles P-C4'-P energy: -25.227 tors. eta vs tors. theta energy: -52.570 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -580.488384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.488384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.747880 (E_RNA) where: Base-Base interactions energy: -423.728 where: short stacking energy: -165.990 Base-Backbone interact. energy: -0.125 local terms energy: -156.895108 where: bonds (distance) C4'-P energy: -26.430 bonds (distance) P-C4' energy: -24.107 flat angles C4'-P-C4' energy: -33.586 flat angles P-C4'-P energy: -21.570 tors. eta vs tors. theta energy: -51.202 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: 1 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -572.737660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.737660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.064109 (E_RNA) where: Base-Base interactions energy: -415.527 where: short stacking energy: -159.986 Base-Backbone interact. energy: -0.000 local terms energy: -157.537134 where: bonds (distance) C4'-P energy: -28.979 bonds (distance) P-C4' energy: -23.232 flat angles C4'-P-C4' energy: -31.678 flat angles P-C4'-P energy: -23.442 tors. eta vs tors. theta energy: -50.207 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: 5, replica: 7 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -551.351012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.351012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.417959 (E_RNA) where: Base-Base interactions energy: -408.233 where: short stacking energy: -153.557 Base-Backbone interact. energy: -0.002 local terms energy: -143.182181 where: bonds (distance) C4'-P energy: -21.933 bonds (distance) P-C4' energy: -25.445 flat angles C4'-P-C4' energy: -29.984 flat angles P-C4'-P energy: -18.169 tors. eta vs tors. theta energy: -47.651 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: 6, replica: 6 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -557.280016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.280016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.476538 (E_RNA) where: Base-Base interactions energy: -409.906 where: short stacking energy: -151.916 Base-Backbone interact. energy: -0.039 local terms energy: -147.530931 where: bonds (distance) C4'-P energy: -27.320 bonds (distance) P-C4' energy: -26.896 flat angles C4'-P-C4' energy: -25.866 flat angles P-C4'-P energy: -20.149 tors. eta vs tors. theta energy: -47.301 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: 7, replica: 9 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -561.469353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.469353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.744439 (E_RNA) where: Base-Base interactions energy: -416.344 where: short stacking energy: -153.552 Base-Backbone interact. energy: -0.002 local terms energy: -145.398675 where: bonds (distance) C4'-P energy: -21.187 bonds (distance) P-C4' energy: -24.693 flat angles C4'-P-C4' energy: -32.051 flat angles P-C4'-P energy: -15.776 tors. eta vs tors. theta energy: -51.692 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: 8, replica: 5 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -528.982426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.982426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.369835 (E_RNA) where: Base-Base interactions energy: -397.994 where: short stacking energy: -149.785 Base-Backbone interact. energy: -0.196 local terms energy: -131.321177 where: bonds (distance) C4'-P energy: -20.317 bonds (distance) P-C4' energy: -19.265 flat angles C4'-P-C4' energy: -27.399 flat angles P-C4'-P energy: -18.089 tors. eta vs tors. theta energy: -46.252 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -545.198931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.198931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.568221 (E_RNA) where: Base-Base interactions energy: -412.331 where: short stacking energy: -146.782 Base-Backbone interact. energy: -0.016 local terms energy: -133.221137 where: bonds (distance) C4'-P energy: -18.372 bonds (distance) P-C4' energy: -22.938 flat angles C4'-P-C4' energy: -29.109 flat angles P-C4'-P energy: -13.180 tors. eta vs tors. theta energy: -49.622 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: 3 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -508.310124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.310124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.270497 (E_RNA) where: Base-Base interactions energy: -380.277 where: short stacking energy: -145.756 Base-Backbone interact. energy: -0.002 local terms energy: -129.348285 where: bonds (distance) C4'-P energy: -18.546 bonds (distance) P-C4' energy: -18.487 flat angles C4'-P-C4' energy: -27.301 flat angles P-C4'-P energy: -18.812 tors. eta vs tors. theta energy: -46.202 Dist. restrs. and SS energy: 0.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.357 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -592.470962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.470962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.673596 (E_RNA) where: Base-Base interactions energy: -430.405 where: short stacking energy: -163.353 Base-Backbone interact. energy: -0.123 local terms energy: -162.145784 where: bonds (distance) C4'-P energy: -24.177 bonds (distance) P-C4' energy: -31.719 flat angles C4'-P-C4' energy: -34.766 flat angles P-C4'-P energy: -20.994 tors. eta vs tors. theta energy: -50.490 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: 10 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -594.275636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.275636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.618769 (E_RNA) where: Base-Base interactions energy: -427.868 where: short stacking energy: -169.253 Base-Backbone interact. energy: -0.006 local terms energy: -166.745231 where: bonds (distance) C4'-P energy: -31.339 bonds (distance) P-C4' energy: -27.650 flat angles C4'-P-C4' energy: -32.662 flat angles P-C4'-P energy: -25.610 tors. eta vs tors. theta energy: -49.484 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: 3, replica: 1 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -580.276676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.276676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.369202 (E_RNA) where: Base-Base interactions energy: -422.465 where: short stacking energy: -164.079 Base-Backbone interact. energy: -0.001 local terms energy: -157.902953 where: bonds (distance) C4'-P energy: -24.980 bonds (distance) P-C4' energy: -27.334 flat angles C4'-P-C4' energy: -27.901 flat angles P-C4'-P energy: -26.671 tors. eta vs tors. theta energy: -51.017 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -565.290459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.290459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.728777 (E_RNA) where: Base-Base interactions energy: -413.479 where: short stacking energy: -153.275 Base-Backbone interact. energy: -0.001 local terms energy: -154.575613 where: bonds (distance) C4'-P energy: -23.513 bonds (distance) P-C4' energy: -24.401 flat angles C4'-P-C4' energy: -30.995 flat angles P-C4'-P energy: -26.437 tors. eta vs tors. theta energy: -49.230 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.327 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -552.687644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.687644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.118979 (E_RNA) where: Base-Base interactions energy: -404.460 where: short stacking energy: -156.502 Base-Backbone interact. energy: -0.013 local terms energy: -148.645405 where: bonds (distance) C4'-P energy: -22.474 bonds (distance) P-C4' energy: -27.941 flat angles C4'-P-C4' energy: -27.475 flat angles P-C4'-P energy: -23.134 tors. eta vs tors. theta energy: -47.622 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -552.879191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.879191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.404588 (E_RNA) where: Base-Base interactions energy: -408.246 where: short stacking energy: -154.179 Base-Backbone interact. energy: -0.002 local terms energy: -145.156280 where: bonds (distance) C4'-P energy: -26.020 bonds (distance) P-C4' energy: -19.715 flat angles C4'-P-C4' energy: -30.595 flat angles P-C4'-P energy: -19.106 tors. eta vs tors. theta energy: -49.721 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: 7, replica: 5 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -540.651342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.651342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.945489 (E_RNA) where: Base-Base interactions energy: -397.120 where: short stacking energy: -149.053 Base-Backbone interact. energy: -0.052 local terms energy: -143.773078 where: bonds (distance) C4'-P energy: -26.377 bonds (distance) P-C4' energy: -27.625 flat angles C4'-P-C4' energy: -27.916 flat angles P-C4'-P energy: -13.618 tors. eta vs tors. theta energy: -48.238 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: 9 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -547.274093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.274093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.571926 (E_RNA) where: Base-Base interactions energy: -405.441 where: short stacking energy: -154.700 Base-Backbone interact. energy: -0.007 local terms energy: -142.123890 where: bonds (distance) C4'-P energy: -16.982 bonds (distance) P-C4' energy: -23.311 flat angles C4'-P-C4' energy: -30.835 flat angles P-C4'-P energy: -21.113 tors. eta vs tors. theta energy: -49.884 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: 3 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -520.819847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.819847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.949962 (E_RNA) where: Base-Base interactions energy: -379.390 where: short stacking energy: -139.599 Base-Backbone interact. energy: -0.002 local terms energy: -142.557815 where: bonds (distance) C4'-P energy: -24.645 bonds (distance) P-C4' energy: -25.019 flat angles C4'-P-C4' energy: -23.237 flat angles P-C4'-P energy: -20.669 tors. eta vs tors. theta energy: -48.988 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: 10, replica: 8 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -538.606618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.606618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.968600 (E_RNA) where: Base-Base interactions energy: -393.436 where: short stacking energy: -151.921 Base-Backbone interact. energy: -0.015 local terms energy: -145.517711 where: bonds (distance) C4'-P energy: -22.975 bonds (distance) P-C4' energy: -22.833 flat angles C4'-P-C4' energy: -31.908 flat angles P-C4'-P energy: -18.910 tors. eta vs tors. theta energy: -48.892 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: 4 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -585.803233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.803233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.012623 (E_RNA) where: Base-Base interactions energy: -426.604 where: short stacking energy: -161.692 Base-Backbone interact. energy: -0.005 local terms energy: -160.368579 where: bonds (distance) C4'-P energy: -29.757 bonds (distance) P-C4' energy: -25.069 flat angles C4'-P-C4' energy: -31.928 flat angles P-C4'-P energy: -22.443 tors. eta vs tors. theta energy: -51.172 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.965 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -585.869784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.869784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.991727 (E_RNA) where: Base-Base interactions energy: -424.974 where: short stacking energy: -165.631 Base-Backbone interact. energy: -0.001 local terms energy: -161.016474 where: bonds (distance) C4'-P energy: -24.065 bonds (distance) P-C4' energy: -30.265 flat angles C4'-P-C4' energy: -29.930 flat angles P-C4'-P energy: -26.476 tors. eta vs tors. theta energy: -50.281 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: 10 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -577.272531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.272531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.616043 (E_RNA) where: Base-Base interactions energy: -415.848 where: short stacking energy: -165.042 Base-Backbone interact. energy: -0.004 local terms energy: -161.763914 where: bonds (distance) C4'-P energy: -26.983 bonds (distance) P-C4' energy: -26.581 flat angles C4'-P-C4' energy: -31.996 flat angles P-C4'-P energy: -25.360 tors. eta vs tors. theta energy: -50.843 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: 429 Temperature: 1.050000 Total energy: -576.378984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.378984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.695341 (E_RNA) where: Base-Base interactions energy: -416.423 where: short stacking energy: -156.441 Base-Backbone interact. energy: -0.019 local terms energy: -160.254126 where: bonds (distance) C4'-P energy: -31.141 bonds (distance) P-C4' energy: -29.557 flat angles C4'-P-C4' energy: -27.879 flat angles P-C4'-P energy: -24.370 tors. eta vs tors. theta energy: -47.307 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -559.825125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.825125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.067704 (E_RNA) where: Base-Base interactions energy: -414.056 where: short stacking energy: -158.077 Base-Backbone interact. energy: -0.013 local terms energy: -145.999176 where: bonds (distance) C4'-P energy: -25.593 bonds (distance) P-C4' energy: -22.041 flat angles C4'-P-C4' energy: -27.581 flat angles P-C4'-P energy: -20.602 tors. eta vs tors. theta energy: -50.182 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: 429 Temperature: 1.150000 Total energy: -542.470505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.470505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.018674 (E_RNA) where: Base-Base interactions energy: -398.278 where: short stacking energy: -144.597 Base-Backbone interact. energy: -0.006 local terms energy: -148.119035 where: bonds (distance) C4'-P energy: -24.314 bonds (distance) P-C4' energy: -25.705 flat angles C4'-P-C4' energy: -27.483 flat angles P-C4'-P energy: -19.816 tors. eta vs tors. theta energy: -50.801 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.384 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -552.481417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.481417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.146870 (E_RNA) where: Base-Base interactions energy: -408.150 where: short stacking energy: -156.922 Base-Backbone interact. energy: -0.023 local terms energy: -144.973998 where: bonds (distance) C4'-P energy: -16.405 bonds (distance) P-C4' energy: -25.600 flat angles C4'-P-C4' energy: -29.515 flat angles P-C4'-P energy: -24.010 tors. eta vs tors. theta energy: -49.444 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -539.118808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.118808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.262973 (E_RNA) where: Base-Base interactions energy: -389.740 where: short stacking energy: -143.732 Base-Backbone interact. energy: -0.650 local terms energy: -148.872488 where: bonds (distance) C4'-P energy: -24.400 bonds (distance) P-C4' energy: -28.685 flat angles C4'-P-C4' energy: -28.724 flat angles P-C4'-P energy: -19.930 tors. eta vs tors. theta energy: -47.133 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: 9, replica: 9 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -534.362749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.362749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.214038 (E_RNA) where: Base-Base interactions energy: -392.410 where: short stacking energy: -152.088 Base-Backbone interact. energy: -0.046 local terms energy: -142.757535 where: bonds (distance) C4'-P energy: -24.016 bonds (distance) P-C4' energy: -19.391 flat angles C4'-P-C4' energy: -32.775 flat angles P-C4'-P energy: -17.276 tors. eta vs tors. theta energy: -49.299 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -531.140729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.140729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.680924 (E_RNA) where: Base-Base interactions energy: -387.712 where: short stacking energy: -150.125 Base-Backbone interact. energy: -0.099 local terms energy: -143.869737 where: bonds (distance) C4'-P energy: -23.395 bonds (distance) P-C4' energy: -20.973 flat angles C4'-P-C4' energy: -26.060 flat angles P-C4'-P energy: -24.573 tors. eta vs tors. theta energy: -48.870 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: 1 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -601.781682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.781682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.071733 (E_RNA) where: Base-Base interactions energy: -428.387 where: short stacking energy: -166.460 Base-Backbone interact. energy: -0.001 local terms energy: -173.683995 where: bonds (distance) C4'-P energy: -31.535 bonds (distance) P-C4' energy: -30.991 flat angles C4'-P-C4' energy: -31.359 flat angles P-C4'-P energy: -28.859 tors. eta vs tors. theta energy: -50.940 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: 2, replica: 4 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -588.432365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.432365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.671721 (E_RNA) where: Base-Base interactions energy: -417.717 where: short stacking energy: -160.037 Base-Backbone interact. energy: -0.007 local terms energy: -171.181774 where: bonds (distance) C4'-P energy: -31.332 bonds (distance) P-C4' energy: -29.668 flat angles C4'-P-C4' energy: -33.002 flat angles P-C4'-P energy: -25.983 tors. eta vs tors. theta energy: -51.198 Dist. restrs. and SS energy: 0.239 (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: 10 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -575.201189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.201189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.262911 (E_RNA) where: Base-Base interactions energy: -413.063 where: short stacking energy: -162.053 Base-Backbone interact. energy: -0.003 local terms energy: -162.196598 where: bonds (distance) C4'-P energy: -29.028 bonds (distance) P-C4' energy: -26.456 flat angles C4'-P-C4' energy: -30.638 flat angles P-C4'-P energy: -26.556 tors. eta vs tors. theta energy: -49.518 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -573.298828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.298828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.599740 (E_RNA) where: Base-Base interactions energy: -416.262 where: short stacking energy: -155.676 Base-Backbone interact. energy: -0.002 local terms energy: -158.151160 where: bonds (distance) C4'-P energy: -26.765 bonds (distance) P-C4' energy: -27.489 flat angles C4'-P-C4' energy: -31.223 flat angles P-C4'-P energy: -20.602 tors. eta vs tors. theta energy: -52.072 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.815 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -551.087928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.087928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.522927 (E_RNA) where: Base-Base interactions energy: -406.183 where: short stacking energy: -154.384 Base-Backbone interact. energy: -0.006 local terms energy: -146.937714 where: bonds (distance) C4'-P energy: -25.070 bonds (distance) P-C4' energy: -27.373 flat angles C4'-P-C4' energy: -28.796 flat angles P-C4'-P energy: -18.288 tors. eta vs tors. theta energy: -47.410 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.604 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -551.719390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.719390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.894140 (E_RNA) where: Base-Base interactions energy: -411.716 where: short stacking energy: -156.290 Base-Backbone interact. energy: -0.006 local terms energy: -140.172419 where: bonds (distance) C4'-P energy: -19.207 bonds (distance) P-C4' energy: -24.952 flat angles C4'-P-C4' energy: -23.346 flat angles P-C4'-P energy: -23.468 tors. eta vs tors. theta energy: -49.199 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -556.908026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.908026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.271321 (E_RNA) where: Base-Base interactions energy: -408.607 where: short stacking energy: -153.737 Base-Backbone interact. energy: -0.042 local terms energy: -148.622450 where: bonds (distance) C4'-P energy: -20.372 bonds (distance) P-C4' energy: -23.951 flat angles C4'-P-C4' energy: -31.840 flat angles P-C4'-P energy: -24.320 tors. eta vs tors. theta energy: -48.139 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: 8, replica: 6 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -535.413792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.413792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.656941 (E_RNA) where: Base-Base interactions energy: -385.648 where: short stacking energy: -151.493 Base-Backbone interact. energy: -0.041 local terms energy: -149.967728 where: bonds (distance) C4'-P energy: -24.219 bonds (distance) P-C4' energy: -29.132 flat angles C4'-P-C4' energy: -28.885 flat angles P-C4'-P energy: -21.080 tors. eta vs tors. theta energy: -46.652 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: 9, replica: 8 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -562.323819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.323819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.467981 (E_RNA) where: Base-Base interactions energy: -411.995 where: short stacking energy: -153.504 Base-Backbone interact. energy: -0.004 local terms energy: -150.469093 where: bonds (distance) C4'-P energy: -22.818 bonds (distance) P-C4' energy: -28.993 flat angles C4'-P-C4' energy: -29.887 flat angles P-C4'-P energy: -20.479 tors. eta vs tors. theta energy: -48.293 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: 10, replica: 9 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -525.004860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.004860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.402481 (E_RNA) where: Base-Base interactions energy: -387.653 where: short stacking energy: -145.930 Base-Backbone interact. energy: -0.008 local terms energy: -137.741338 where: bonds (distance) C4'-P energy: -19.889 bonds (distance) P-C4' energy: -22.745 flat angles C4'-P-C4' energy: -24.871 flat angles P-C4'-P energy: -21.684 tors. eta vs tors. theta energy: -48.553 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: 431 Temperature: 0.900000 Total energy: -599.231901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.231901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.324288 (E_RNA) where: Base-Base interactions energy: -431.774 where: short stacking energy: -163.424 Base-Backbone interact. energy: -0.000 local terms energy: -168.154461 where: bonds (distance) C4'-P energy: -29.141 bonds (distance) P-C4' energy: -28.795 flat angles C4'-P-C4' energy: -32.261 flat angles P-C4'-P energy: -25.267 tors. eta vs tors. theta energy: -52.691 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.605 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -577.109726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.109726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.153452 (E_RNA) where: Base-Base interactions energy: -414.357 where: short stacking energy: -156.588 Base-Backbone interact. energy: -0.013 local terms energy: -163.107999 where: bonds (distance) C4'-P energy: -28.453 bonds (distance) P-C4' energy: -26.933 flat angles C4'-P-C4' energy: -32.124 flat angles P-C4'-P energy: -23.518 tors. eta vs tors. theta energy: -52.079 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.324 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -580.074666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.074666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.304257 (E_RNA) where: Base-Base interactions energy: -426.380 where: short stacking energy: -166.364 Base-Backbone interact. energy: -0.041 local terms energy: -153.882671 where: bonds (distance) C4'-P energy: -19.954 bonds (distance) P-C4' energy: -30.655 flat angles C4'-P-C4' energy: -33.294 flat angles P-C4'-P energy: -19.736 tors. eta vs tors. theta energy: -50.244 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: 5 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -577.087997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.087997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.318803 (E_RNA) where: Base-Base interactions energy: -420.912 where: short stacking energy: -161.623 Base-Backbone interact. energy: -0.047 local terms energy: -156.360575 where: bonds (distance) C4'-P energy: -22.784 bonds (distance) P-C4' energy: -27.462 flat angles C4'-P-C4' energy: -32.644 flat angles P-C4'-P energy: -21.261 tors. eta vs tors. theta energy: -52.209 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: 2 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -566.885863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.885863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.383704 (E_RNA) where: Base-Base interactions energy: -404.529 where: short stacking energy: -160.974 Base-Backbone interact. energy: -0.041 local terms energy: -162.813104 where: bonds (distance) C4'-P energy: -27.556 bonds (distance) P-C4' energy: -28.445 flat angles C4'-P-C4' energy: -32.273 flat angles P-C4'-P energy: -23.315 tors. eta vs tors. theta energy: -51.224 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: 3 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -565.432452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.432452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.897995 (E_RNA) where: Base-Base interactions energy: -410.892 where: short stacking energy: -159.243 Base-Backbone interact. energy: -0.002 local terms energy: -155.004078 where: bonds (distance) C4'-P energy: -27.671 bonds (distance) P-C4' energy: -17.423 flat angles C4'-P-C4' energy: -32.309 flat angles P-C4'-P energy: -26.327 tors. eta vs tors. theta energy: -51.274 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: 7 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -549.314603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.314603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.499218 (E_RNA) where: Base-Base interactions energy: -405.028 where: short stacking energy: -148.143 Base-Backbone interact. energy: -0.004 local terms energy: -144.467293 where: bonds (distance) C4'-P energy: -22.602 bonds (distance) P-C4' energy: -21.351 flat angles C4'-P-C4' energy: -27.757 flat angles P-C4'-P energy: -24.563 tors. eta vs tors. theta energy: -48.194 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: 8 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -541.317258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.317258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.449411 (E_RNA) where: Base-Base interactions energy: -399.811 where: short stacking energy: -145.034 Base-Backbone interact. energy: -0.000 local terms energy: -144.146860 where: bonds (distance) C4'-P energy: -15.523 bonds (distance) P-C4' energy: -23.797 flat angles C4'-P-C4' energy: -31.623 flat angles P-C4'-P energy: -22.916 tors. eta vs tors. theta energy: -50.288 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.509 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -530.759306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.759306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.827410 (E_RNA) where: Base-Base interactions energy: -386.092 where: short stacking energy: -149.939 Base-Backbone interact. energy: -0.413 local terms energy: -145.322242 where: bonds (distance) C4'-P energy: -28.058 bonds (distance) P-C4' energy: -23.725 flat angles C4'-P-C4' energy: -28.460 flat angles P-C4'-P energy: -15.630 tors. eta vs tors. theta energy: -49.449 Dist. restrs. and SS energy: 1.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -533.674180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.674180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.422990 (E_RNA) where: Base-Base interactions energy: -393.638 where: short stacking energy: -151.625 Base-Backbone interact. energy: -0.052 local terms energy: -140.733120 where: bonds (distance) C4'-P energy: -20.365 bonds (distance) P-C4' energy: -27.178 flat angles C4'-P-C4' energy: -25.616 flat angles P-C4'-P energy: -23.498 tors. eta vs tors. theta energy: -44.077 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -592.799248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.799248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.909285 (E_RNA) where: Base-Base interactions energy: -437.619 where: short stacking energy: -165.781 Base-Backbone interact. energy: -0.003 local terms energy: -155.287725 where: bonds (distance) C4'-P energy: -28.517 bonds (distance) P-C4' energy: -29.374 flat angles C4'-P-C4' energy: -27.398 flat angles P-C4'-P energy: -22.090 tors. eta vs tors. theta energy: -47.908 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: 1 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -588.262622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.262622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.800457 (E_RNA) where: Base-Base interactions energy: -429.893 where: short stacking energy: -166.427 Base-Backbone interact. energy: -0.007 local terms energy: -161.725401 where: bonds (distance) C4'-P energy: -29.753 bonds (distance) P-C4' energy: -31.235 flat angles C4'-P-C4' energy: -27.497 flat angles P-C4'-P energy: -21.807 tors. eta vs tors. theta energy: -51.432 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.825 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -577.614947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.614947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.977017 (E_RNA) where: Base-Base interactions energy: -419.675 where: short stacking energy: -161.060 Base-Backbone interact. energy: -0.003 local terms energy: -158.298650 where: bonds (distance) C4'-P energy: -24.661 bonds (distance) P-C4' energy: -30.397 flat angles C4'-P-C4' energy: -28.497 flat angles P-C4'-P energy: -26.095 tors. eta vs tors. theta energy: -48.650 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -578.996444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.996444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.382269 (E_RNA) where: Base-Base interactions energy: -409.942 where: short stacking energy: -156.938 Base-Backbone interact. energy: 0.171 local terms energy: -169.611433 where: bonds (distance) C4'-P energy: -27.712 bonds (distance) P-C4' energy: -29.683 flat angles C4'-P-C4' energy: -33.543 flat angles P-C4'-P energy: -28.491 tors. eta vs tors. theta energy: -50.183 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: 3 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -564.497302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.497302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.706884 (E_RNA) where: Base-Base interactions energy: -404.606 where: short stacking energy: -155.127 Base-Backbone interact. energy: -0.001 local terms energy: -160.099932 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -34.298 flat angles C4'-P-C4' energy: -31.560 flat angles P-C4'-P energy: -20.368 tors. eta vs tors. theta energy: -50.044 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: 2 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -556.803093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.803093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.576051 (E_RNA) where: Base-Base interactions energy: -401.552 where: short stacking energy: -153.310 Base-Backbone interact. energy: -0.008 local terms energy: -156.015994 where: bonds (distance) C4'-P energy: -23.811 bonds (distance) P-C4' energy: -30.591 flat angles C4'-P-C4' energy: -31.666 flat angles P-C4'-P energy: -21.978 tors. eta vs tors. theta energy: -47.970 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -551.766019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.766019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.194738 (E_RNA) where: Base-Base interactions energy: -404.549 where: short stacking energy: -150.687 Base-Backbone interact. energy: -0.043 local terms energy: -147.923254 where: bonds (distance) C4'-P energy: -23.478 bonds (distance) P-C4' energy: -21.755 flat angles C4'-P-C4' energy: -29.581 flat angles P-C4'-P energy: -22.611 tors. eta vs tors. theta energy: -50.498 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.321 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -514.379295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.379295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.228883 (E_RNA) where: Base-Base interactions energy: -380.155 where: short stacking energy: -147.054 Base-Backbone interact. energy: -0.004 local terms energy: -135.070437 where: bonds (distance) C4'-P energy: -22.256 bonds (distance) P-C4' energy: -20.982 flat angles C4'-P-C4' energy: -24.268 flat angles P-C4'-P energy: -19.838 tors. eta vs tors. theta energy: -47.726 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: 9 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -534.758965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.758965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.226922 (E_RNA) where: Base-Base interactions energy: -398.198 where: short stacking energy: -149.875 Base-Backbone interact. energy: -0.001 local terms energy: -137.027696 where: bonds (distance) C4'-P energy: -18.280 bonds (distance) P-C4' energy: -20.084 flat angles C4'-P-C4' energy: -27.830 flat angles P-C4'-P energy: -21.173 tors. eta vs tors. theta energy: -49.661 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -504.678331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.678331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.200151 (E_RNA) where: Base-Base interactions energy: -374.145 where: short stacking energy: -140.006 Base-Backbone interact. energy: -0.027 local terms energy: -131.028546 where: bonds (distance) C4'-P energy: -21.466 bonds (distance) P-C4' energy: -23.983 flat angles C4'-P-C4' energy: -24.641 flat angles P-C4'-P energy: -15.898 tors. eta vs tors. theta energy: -45.041 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: 1, replica: 4 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -603.061260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.061260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.225965 (E_RNA) where: Base-Base interactions energy: -433.744 where: short stacking energy: -167.091 Base-Backbone interact. energy: -0.001 local terms energy: -169.480930 where: bonds (distance) C4'-P energy: -28.770 bonds (distance) P-C4' energy: -32.021 flat angles C4'-P-C4' energy: -33.071 flat angles P-C4'-P energy: -25.706 tors. eta vs tors. theta energy: -49.913 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: 1 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -585.187475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.187475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.390875 (E_RNA) where: Base-Base interactions energy: -428.215 where: short stacking energy: -164.276 Base-Backbone interact. energy: -0.165 local terms energy: -157.510140 where: bonds (distance) C4'-P energy: -24.609 bonds (distance) P-C4' energy: -30.521 flat angles C4'-P-C4' energy: -31.378 flat angles P-C4'-P energy: -21.417 tors. eta vs tors. theta energy: -49.585 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.499 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -575.098950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.098950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.888431 (E_RNA) where: Base-Base interactions energy: -417.272 where: short stacking energy: -166.206 Base-Backbone interact. energy: -0.000 local terms energy: -158.615901 where: bonds (distance) C4'-P energy: -26.325 bonds (distance) P-C4' energy: -24.847 flat angles C4'-P-C4' energy: -30.445 flat angles P-C4'-P energy: -28.440 tors. eta vs tors. theta energy: -48.558 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: 4, replica: 5 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -581.976386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.976386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.431199 (E_RNA) where: Base-Base interactions energy: -419.166 where: short stacking energy: -157.461 Base-Backbone interact. energy: -0.630 local terms energy: -162.660448 where: bonds (distance) C4'-P energy: -27.486 bonds (distance) P-C4' energy: -29.360 flat angles C4'-P-C4' energy: -32.362 flat angles P-C4'-P energy: -23.912 tors. eta vs tors. theta energy: -49.540 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -560.704806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.704806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.747160 (E_RNA) where: Base-Base interactions energy: -416.856 where: short stacking energy: -155.034 Base-Backbone interact. energy: -0.002 local terms energy: -143.889856 where: bonds (distance) C4'-P energy: -24.808 bonds (distance) P-C4' energy: -18.729 flat angles C4'-P-C4' energy: -32.716 flat angles P-C4'-P energy: -19.891 tors. eta vs tors. theta energy: -47.746 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: 6, replica: 8 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -557.180255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.180255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.554575 (E_RNA) where: Base-Base interactions energy: -407.815 where: short stacking energy: -153.223 Base-Backbone interact. energy: -0.001 local terms energy: -149.739284 where: bonds (distance) C4'-P energy: -26.923 bonds (distance) P-C4' energy: -25.482 flat angles C4'-P-C4' energy: -27.992 flat angles P-C4'-P energy: -22.629 tors. eta vs tors. theta energy: -46.714 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: 433 Temperature: 1.200000 Total energy: -551.331368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.331368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.818015 (E_RNA) where: Base-Base interactions energy: -400.014 where: short stacking energy: -160.359 Base-Backbone interact. energy: -0.001 local terms energy: -151.803252 where: bonds (distance) C4'-P energy: -27.071 bonds (distance) P-C4' energy: -23.041 flat angles C4'-P-C4' energy: -28.938 flat angles P-C4'-P energy: -24.535 tors. eta vs tors. theta energy: -48.218 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: 8, replica: 9 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -565.941796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.941796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.982794 (E_RNA) where: Base-Base interactions energy: -415.104 where: short stacking energy: -159.337 Base-Backbone interact. energy: -0.001 local terms energy: -150.877008 where: bonds (distance) C4'-P energy: -21.441 bonds (distance) P-C4' energy: -23.007 flat angles C4'-P-C4' energy: -33.414 flat angles P-C4'-P energy: -25.538 tors. eta vs tors. theta energy: -47.476 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: 9, replica: 7 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -522.769503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.769503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.329954 (E_RNA) where: Base-Base interactions energy: -385.220 where: short stacking energy: -145.481 Base-Backbone interact. energy: -0.023 local terms energy: -139.317144 where: bonds (distance) C4'-P energy: -22.757 bonds (distance) P-C4' energy: -22.227 flat angles C4'-P-C4' energy: -28.474 flat angles P-C4'-P energy: -20.125 tors. eta vs tors. theta energy: -45.735 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.230 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -498.277963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.277963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.965707 (E_RNA) where: Base-Base interactions energy: -378.876 where: short stacking energy: -133.099 Base-Backbone interact. energy: -0.002 local terms energy: -120.087272 where: bonds (distance) C4'-P energy: -18.007 bonds (distance) P-C4' energy: -23.287 flat angles C4'-P-C4' energy: -22.181 flat angles P-C4'-P energy: -14.720 tors. eta vs tors. theta energy: -41.892 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: 1, replica: 4 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -594.604950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.604950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.864616 (E_RNA) where: Base-Base interactions energy: -430.555 where: short stacking energy: -166.249 Base-Backbone interact. energy: -0.031 local terms energy: -164.278040 where: bonds (distance) C4'-P energy: -25.727 bonds (distance) P-C4' energy: -34.074 flat angles C4'-P-C4' energy: -32.273 flat angles P-C4'-P energy: -21.892 tors. eta vs tors. theta energy: -50.312 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: 1 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -588.923559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.923559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.355950 (E_RNA) where: Base-Base interactions energy: -419.114 where: short stacking energy: -163.594 Base-Backbone interact. energy: 0.419 local terms energy: -170.660454 where: bonds (distance) C4'-P energy: -28.818 bonds (distance) P-C4' energy: -30.153 flat angles C4'-P-C4' energy: -35.667 flat angles P-C4'-P energy: -23.222 tors. eta vs tors. theta energy: -52.799 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -577.804892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.804892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.296087 (E_RNA) where: Base-Base interactions energy: -413.078 where: short stacking energy: -156.129 Base-Backbone interact. energy: -0.047 local terms energy: -165.353745 where: bonds (distance) C4'-P energy: -29.008 bonds (distance) P-C4' energy: -29.811 flat angles C4'-P-C4' energy: -30.232 flat angles P-C4'-P energy: -24.749 tors. eta vs tors. theta energy: -51.554 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -563.924296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.924296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.553268 (E_RNA) where: Base-Base interactions energy: -411.029 where: short stacking energy: -158.315 Base-Backbone interact. energy: -0.009 local terms energy: -153.515377 where: bonds (distance) C4'-P energy: -24.521 bonds (distance) P-C4' energy: -24.043 flat angles C4'-P-C4' energy: -32.195 flat angles P-C4'-P energy: -25.631 tors. eta vs tors. theta energy: -47.124 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: 5, replica: 8 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -571.709208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.709208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.914355 (E_RNA) where: Base-Base interactions energy: -418.460 where: short stacking energy: -161.899 Base-Backbone interact. energy: -0.011 local terms energy: -153.443491 where: bonds (distance) C4'-P energy: -24.113 bonds (distance) P-C4' energy: -26.009 flat angles C4'-P-C4' energy: -30.043 flat angles P-C4'-P energy: -22.694 tors. eta vs tors. theta energy: -50.585 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: 3 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -551.811069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.811069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.006915 (E_RNA) where: Base-Base interactions energy: -411.324 where: short stacking energy: -152.742 Base-Backbone interact. energy: -0.220 local terms energy: -140.462590 where: bonds (distance) C4'-P energy: -20.887 bonds (distance) P-C4' energy: -24.217 flat angles C4'-P-C4' energy: -28.399 flat angles P-C4'-P energy: -18.734 tors. eta vs tors. theta energy: -48.224 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: 7, replica: 9 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -563.247201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.247201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.301577 (E_RNA) where: Base-Base interactions energy: -414.098 where: short stacking energy: -159.361 Base-Backbone interact. energy: -0.007 local terms energy: -149.287644 where: bonds (distance) C4'-P energy: -26.323 bonds (distance) P-C4' energy: -22.945 flat angles C4'-P-C4' energy: -30.770 flat angles P-C4'-P energy: -19.603 tors. eta vs tors. theta energy: -49.647 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -546.171982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.171982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.454778 (E_RNA) where: Base-Base interactions energy: -410.963 where: short stacking energy: -158.342 Base-Backbone interact. energy: -0.005 local terms energy: -137.449583 where: bonds (distance) C4'-P energy: -26.893 bonds (distance) P-C4' energy: -20.662 flat angles C4'-P-C4' energy: -23.784 flat angles P-C4'-P energy: -19.778 tors. eta vs tors. theta energy: -46.332 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.963 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -497.898278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.898278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.283577 (E_RNA) where: Base-Base interactions energy: -365.436 where: short stacking energy: -135.925 Base-Backbone interact. energy: 1.898 local terms energy: -135.745880 where: bonds (distance) C4'-P energy: -24.230 bonds (distance) P-C4' energy: -25.551 flat angles C4'-P-C4' energy: -26.169 flat angles P-C4'-P energy: -17.478 tors. eta vs tors. theta energy: -42.318 Dist. restrs. and SS energy: 1.385 (S_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: 434 Temperature: 1.350000 Total energy: -507.775517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.775517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.530689 (E_RNA) where: Base-Base interactions energy: -379.036 where: short stacking energy: -147.207 Base-Backbone interact. energy: 1.191 local terms energy: -132.086795 where: bonds (distance) C4'-P energy: -22.741 bonds (distance) P-C4' energy: -18.910 flat angles C4'-P-C4' energy: -27.353 flat angles P-C4'-P energy: -17.227 tors. eta vs tors. theta energy: -45.855 Dist. restrs. and SS energy: 1.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.401 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -590.755859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.755859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.840166 (E_RNA) where: Base-Base interactions energy: -433.259 where: short stacking energy: -165.794 Base-Backbone interact. energy: -0.001 local terms energy: -157.580697 where: bonds (distance) C4'-P energy: -25.507 bonds (distance) P-C4' energy: -23.632 flat angles C4'-P-C4' energy: -30.601 flat angles P-C4'-P energy: -25.977 tors. eta vs tors. theta energy: -51.863 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: 5 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -587.075271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.075271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.590860 (E_RNA) where: Base-Base interactions energy: -418.502 where: short stacking energy: -161.657 Base-Backbone interact. energy: -0.016 local terms energy: -169.677549 where: bonds (distance) C4'-P energy: -23.916 bonds (distance) P-C4' energy: -33.419 flat angles C4'-P-C4' energy: -36.812 flat angles P-C4'-P energy: -23.833 tors. eta vs tors. theta energy: -51.698 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.604 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -586.726485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.726485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.760646 (E_RNA) where: Base-Base interactions energy: -418.853 where: short stacking energy: -158.951 Base-Backbone interact. energy: -0.002 local terms energy: -167.905917 where: bonds (distance) C4'-P energy: -29.530 bonds (distance) P-C4' energy: -28.580 flat angles C4'-P-C4' energy: -35.452 flat angles P-C4'-P energy: -23.621 tors. eta vs tors. theta energy: -50.723 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: 4, replica: 10 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -568.952749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.952749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.225365 (E_RNA) where: Base-Base interactions energy: -417.166 where: short stacking energy: -157.910 Base-Backbone interact. energy: -0.006 local terms energy: -152.053400 where: bonds (distance) C4'-P energy: -19.074 bonds (distance) P-C4' energy: -26.776 flat angles C4'-P-C4' energy: -31.204 flat angles P-C4'-P energy: -26.315 tors. eta vs tors. theta energy: -48.684 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: 5, replica: 8 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -555.000342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.000342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.181103 (E_RNA) where: Base-Base interactions energy: -393.426 where: short stacking energy: -151.176 Base-Backbone interact. energy: -0.161 local terms energy: -161.593855 where: bonds (distance) C4'-P energy: -26.068 bonds (distance) P-C4' energy: -34.036 flat angles C4'-P-C4' energy: -30.789 flat angles P-C4'-P energy: -19.913 tors. eta vs tors. theta energy: -50.788 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -564.200047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.200047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.376397 (E_RNA) where: Base-Base interactions energy: -418.219 where: short stacking energy: -158.231 Base-Backbone interact. energy: -0.007 local terms energy: -146.150508 where: bonds (distance) C4'-P energy: -26.751 bonds (distance) P-C4' energy: -15.835 flat angles C4'-P-C4' energy: -30.439 flat angles P-C4'-P energy: -22.926 tors. eta vs tors. theta energy: -50.200 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: 9 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -553.854297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.854297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.314955 (E_RNA) where: Base-Base interactions energy: -402.241 where: short stacking energy: -150.922 Base-Backbone interact. energy: -0.000 local terms energy: -152.074049 where: bonds (distance) C4'-P energy: -26.354 bonds (distance) P-C4' energy: -31.111 flat angles C4'-P-C4' energy: -27.600 flat angles P-C4'-P energy: -20.706 tors. eta vs tors. theta energy: -46.303 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: 8, replica: 2 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -551.443592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.443592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.982285 (E_RNA) where: Base-Base interactions energy: -405.960 where: short stacking energy: -155.706 Base-Backbone interact. energy: -0.005 local terms energy: -146.017865 where: bonds (distance) C4'-P energy: -31.990 bonds (distance) P-C4' energy: -20.525 flat angles C4'-P-C4' energy: -26.761 flat angles P-C4'-P energy: -18.302 tors. eta vs tors. theta energy: -48.440 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: 9, replica: 6 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -476.847036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.847036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.016196 (E_RNA) where: Base-Base interactions energy: -348.506 where: short stacking energy: -120.535 Base-Backbone interact. energy: 2.035 local terms energy: -131.545469 where: bonds (distance) C4'-P energy: -23.712 bonds (distance) P-C4' energy: -26.925 flat angles C4'-P-C4' energy: -29.333 flat angles P-C4'-P energy: -14.384 tors. eta vs tors. theta energy: -37.191 Dist. restrs. and SS energy: 1.169 (S_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: 435 Temperature: 1.350000 Total energy: -515.548642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.548642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.850620 (E_RNA) where: Base-Base interactions energy: -388.573 where: short stacking energy: -149.635 Base-Backbone interact. energy: -0.003 local terms energy: -127.274713 where: bonds (distance) C4'-P energy: -18.800 bonds (distance) P-C4' energy: -14.262 flat angles C4'-P-C4' energy: -31.107 flat angles P-C4'-P energy: -16.588 tors. eta vs tors. theta energy: -46.517 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: 1, replica: 5 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -590.316128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.316128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.569725 (E_RNA) where: Base-Base interactions energy: -428.050 where: short stacking energy: -163.863 Base-Backbone interact. energy: -0.000 local terms energy: -163.145621 where: bonds (distance) C4'-P energy: -31.761 bonds (distance) P-C4' energy: -21.884 flat angles C4'-P-C4' energy: -34.995 flat angles P-C4'-P energy: -26.095 tors. eta vs tors. theta energy: -48.411 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.627 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -586.850791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.850791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.173698 (E_RNA) where: Base-Base interactions energy: -424.268 where: short stacking energy: -161.165 Base-Backbone interact. energy: -0.001 local terms energy: -162.905495 where: bonds (distance) C4'-P energy: -28.767 bonds (distance) P-C4' energy: -30.910 flat angles C4'-P-C4' energy: -29.711 flat angles P-C4'-P energy: -24.887 tors. eta vs tors. theta energy: -48.630 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: 3, replica: 10 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -569.976576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.976576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.718762 (E_RNA) where: Base-Base interactions energy: -417.417 where: short stacking energy: -161.700 Base-Backbone interact. energy: -0.002 local terms energy: -153.299178 where: bonds (distance) C4'-P energy: -20.631 bonds (distance) P-C4' energy: -25.325 flat angles C4'-P-C4' energy: -32.865 flat angles P-C4'-P energy: -27.406 tors. eta vs tors. theta energy: -47.072 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: 1 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -573.267013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.267013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.376687 (E_RNA) where: Base-Base interactions energy: -416.460 where: short stacking energy: -156.949 Base-Backbone interact. energy: -0.000 local terms energy: -156.915944 where: bonds (distance) C4'-P energy: -26.048 bonds (distance) P-C4' energy: -23.776 flat angles C4'-P-C4' energy: -32.060 flat angles P-C4'-P energy: -23.797 tors. eta vs tors. theta energy: -51.236 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: 5, replica: 3 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -563.300561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.300561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.389735 (E_RNA) where: Base-Base interactions energy: -418.415 where: short stacking energy: -159.208 Base-Backbone interact. energy: -0.000 local terms energy: -144.974763 where: bonds (distance) C4'-P energy: -19.790 bonds (distance) P-C4' energy: -23.103 flat angles C4'-P-C4' energy: -30.328 flat angles P-C4'-P energy: -25.317 tors. eta vs tors. theta energy: -46.438 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: 8 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -563.446235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.446235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.861963 (E_RNA) where: Base-Base interactions energy: -403.300 where: short stacking energy: -151.444 Base-Backbone interact. energy: -0.292 local terms energy: -160.270191 where: bonds (distance) C4'-P energy: -28.018 bonds (distance) P-C4' energy: -32.571 flat angles C4'-P-C4' energy: -25.999 flat angles P-C4'-P energy: -26.486 tors. eta vs tors. theta energy: -47.197 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: 436 Temperature: 1.200000 Total energy: -563.583798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.583798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.866009 (E_RNA) where: Base-Base interactions energy: -412.861 where: short stacking energy: -155.782 Base-Backbone interact. energy: -0.003 local terms energy: -151.075672 where: bonds (distance) C4'-P energy: -21.589 bonds (distance) P-C4' energy: -29.207 flat angles C4'-P-C4' energy: -30.370 flat angles P-C4'-P energy: -22.151 tors. eta vs tors. theta energy: -47.758 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -554.123924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.123924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.833616 (E_RNA) where: Base-Base interactions energy: -406.426 where: short stacking energy: -152.193 Base-Backbone interact. energy: -0.617 local terms energy: -147.791076 where: bonds (distance) C4'-P energy: -21.584 bonds (distance) P-C4' energy: -28.604 flat angles C4'-P-C4' energy: -28.965 flat angles P-C4'-P energy: -17.186 tors. eta vs tors. theta energy: -51.452 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -514.058318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.058318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.476055 (E_RNA) where: Base-Base interactions energy: -397.295 where: short stacking energy: -151.399 Base-Backbone interact. energy: -0.014 local terms energy: -118.667533 where: bonds (distance) C4'-P energy: -24.742 bonds (distance) P-C4' energy: -15.069 flat angles C4'-P-C4' energy: -23.032 flat angles P-C4'-P energy: -9.925 tors. eta vs tors. theta energy: -45.900 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.500 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -503.990358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.990358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.660595 (E_RNA) where: Base-Base interactions energy: -375.591 where: short stacking energy: -139.641 Base-Backbone interact. energy: -0.077 local terms energy: -128.992149 where: bonds (distance) C4'-P energy: -23.129 bonds (distance) P-C4' energy: -18.226 flat angles C4'-P-C4' energy: -30.005 flat angles P-C4'-P energy: -12.239 tors. eta vs tors. theta energy: -45.392 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -587.281353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.281353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.601751 (E_RNA) where: Base-Base interactions energy: -423.263 where: short stacking energy: -165.593 Base-Backbone interact. energy: -0.003 local terms energy: -165.010300 where: bonds (distance) C4'-P energy: -28.109 bonds (distance) P-C4' energy: -25.754 flat angles C4'-P-C4' energy: -33.710 flat angles P-C4'-P energy: -24.239 tors. eta vs tors. theta energy: -53.199 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.675 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -591.235506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.235506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.655704 (E_RNA) where: Base-Base interactions energy: -430.266 where: short stacking energy: -160.856 Base-Backbone interact. energy: -0.001 local terms energy: -161.388180 where: bonds (distance) C4'-P energy: -27.733 bonds (distance) P-C4' energy: -22.708 flat angles C4'-P-C4' energy: -34.727 flat angles P-C4'-P energy: -25.835 tors. eta vs tors. theta energy: -50.385 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: 4 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -574.961744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.961744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.208024 (E_RNA) where: Base-Base interactions energy: -416.442 where: short stacking energy: -158.830 Base-Backbone interact. energy: -0.002 local terms energy: -158.764157 where: bonds (distance) C4'-P energy: -24.410 bonds (distance) P-C4' energy: -28.562 flat angles C4'-P-C4' energy: -31.132 flat angles P-C4'-P energy: -24.666 tors. eta vs tors. theta energy: -49.994 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -576.826354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.826354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.009911 (E_RNA) where: Base-Base interactions energy: -416.525 where: short stacking energy: -163.847 Base-Backbone interact. energy: -0.000 local terms energy: -160.484986 where: bonds (distance) C4'-P energy: -27.297 bonds (distance) P-C4' energy: -26.267 flat angles C4'-P-C4' energy: -35.223 flat angles P-C4'-P energy: -22.100 tors. eta vs tors. theta energy: -49.599 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: 5, replica: 3 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -559.787168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.787168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.445035 (E_RNA) where: Base-Base interactions energy: -401.969 where: short stacking energy: -157.552 Base-Backbone interact. energy: -0.136 local terms energy: -158.340217 where: bonds (distance) C4'-P energy: -28.627 bonds (distance) P-C4' energy: -23.650 flat angles C4'-P-C4' energy: -29.205 flat angles P-C4'-P energy: -26.691 tors. eta vs tors. theta energy: -50.168 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -555.400038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.400038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.907960 (E_RNA) where: Base-Base interactions energy: -405.107 where: short stacking energy: -155.547 Base-Backbone interact. energy: -0.241 local terms energy: -150.559505 where: bonds (distance) C4'-P energy: -27.027 bonds (distance) P-C4' energy: -24.254 flat angles C4'-P-C4' energy: -32.004 flat angles P-C4'-P energy: -18.304 tors. eta vs tors. theta energy: -48.970 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: 8 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -548.274057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.274057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.702739 (E_RNA) where: Base-Base interactions energy: -403.040 where: short stacking energy: -154.204 Base-Backbone interact. energy: -0.123 local terms energy: -145.658860 where: bonds (distance) C4'-P energy: -20.109 bonds (distance) P-C4' energy: -22.591 flat angles C4'-P-C4' energy: -31.442 flat angles P-C4'-P energy: -22.892 tors. eta vs tors. theta energy: -48.626 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -555.366012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.366012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.856926 (E_RNA) where: Base-Base interactions energy: -405.549 where: short stacking energy: -151.923 Base-Backbone interact. energy: -0.012 local terms energy: -150.295173 where: bonds (distance) C4'-P energy: -20.198 bonds (distance) P-C4' energy: -27.221 flat angles C4'-P-C4' energy: -33.077 flat angles P-C4'-P energy: -19.469 tors. eta vs tors. theta energy: -50.330 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: 7 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -501.056163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.056163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.890175 (E_RNA) where: Base-Base interactions energy: -375.357 where: short stacking energy: -136.077 Base-Backbone interact. energy: -0.003 local terms energy: -126.530599 where: bonds (distance) C4'-P energy: -23.204 bonds (distance) P-C4' energy: -16.655 flat angles C4'-P-C4' energy: -21.900 flat angles P-C4'-P energy: -18.916 tors. eta vs tors. theta energy: -45.856 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: 10, replica: 6 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -478.634084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.634084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.805616 (E_RNA) where: Base-Base interactions energy: -360.973 where: short stacking energy: -132.377 Base-Backbone interact. energy: -0.008 local terms energy: -117.824465 where: bonds (distance) C4'-P energy: -13.167 bonds (distance) P-C4' energy: -22.416 flat angles C4'-P-C4' energy: -20.130 flat angles P-C4'-P energy: -22.364 tors. eta vs tors. theta energy: -39.747 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: 10 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -584.584011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.584011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.639128 (E_RNA) where: Base-Base interactions energy: -430.082 where: short stacking energy: -165.789 Base-Backbone interact. energy: -0.002 local terms energy: -154.555975 where: bonds (distance) C4'-P energy: -20.543 bonds (distance) P-C4' energy: -26.746 flat angles C4'-P-C4' energy: -34.012 flat angles P-C4'-P energy: -22.397 tors. eta vs tors. theta energy: -50.857 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -589.167058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.167058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.360369 (E_RNA) where: Base-Base interactions energy: -425.210 where: short stacking energy: -162.825 Base-Backbone interact. energy: -0.005 local terms energy: -164.205838 where: bonds (distance) C4'-P energy: -28.863 bonds (distance) P-C4' energy: -23.585 flat angles C4'-P-C4' energy: -33.476 flat angles P-C4'-P energy: -25.800 tors. eta vs tors. theta energy: -52.482 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -572.104903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.104903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.615395 (E_RNA) where: Base-Base interactions energy: -419.102 where: short stacking energy: -162.620 Base-Backbone interact. energy: -0.001 local terms energy: -153.512958 where: bonds (distance) C4'-P energy: -26.829 bonds (distance) P-C4' energy: -24.581 flat angles C4'-P-C4' energy: -28.773 flat angles P-C4'-P energy: -23.598 tors. eta vs tors. theta energy: -49.732 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: 1 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -575.700463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.700463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.970248 (E_RNA) where: Base-Base interactions energy: -421.030 where: short stacking energy: -161.839 Base-Backbone interact. energy: -0.001 local terms energy: -154.939866 where: bonds (distance) C4'-P energy: -32.332 bonds (distance) P-C4' energy: -14.510 flat angles C4'-P-C4' energy: -32.439 flat angles P-C4'-P energy: -23.472 tors. eta vs tors. theta energy: -52.186 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: 3 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -556.629294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.629294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.085601 (E_RNA) where: Base-Base interactions energy: -405.107 where: short stacking energy: -153.390 Base-Backbone interact. energy: -0.003 local terms energy: -151.976035 where: bonds (distance) C4'-P energy: -28.208 bonds (distance) P-C4' energy: -27.445 flat angles C4'-P-C4' energy: -27.496 flat angles P-C4'-P energy: -20.781 tors. eta vs tors. theta energy: -48.046 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: 6, replica: 2 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -555.724343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.724343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.966458 (E_RNA) where: Base-Base interactions energy: -405.463 where: short stacking energy: -154.267 Base-Backbone interact. energy: -0.002 local terms energy: -150.501338 where: bonds (distance) C4'-P energy: -30.719 bonds (distance) P-C4' energy: -16.610 flat angles C4'-P-C4' energy: -31.640 flat angles P-C4'-P energy: -21.963 tors. eta vs tors. theta energy: -49.569 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: 9 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -559.306109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.306109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.433670 (E_RNA) where: Base-Base interactions energy: -409.887 where: short stacking energy: -157.533 Base-Backbone interact. energy: -0.003 local terms energy: -149.543940 where: bonds (distance) C4'-P energy: -22.099 bonds (distance) P-C4' energy: -28.628 flat angles C4'-P-C4' energy: -27.314 flat angles P-C4'-P energy: -25.296 tors. eta vs tors. theta energy: -46.207 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: 8, replica: 8 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -554.533962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.533962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.863179 (E_RNA) where: Base-Base interactions energy: -404.815 where: short stacking energy: -156.394 Base-Backbone interact. energy: -0.000 local terms energy: -150.047685 where: bonds (distance) C4'-P energy: -25.544 bonds (distance) P-C4' energy: -25.814 flat angles C4'-P-C4' energy: -30.970 flat angles P-C4'-P energy: -20.121 tors. eta vs tors. theta energy: -47.599 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -499.901041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.901041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.156506 (E_RNA) where: Base-Base interactions energy: -389.027 where: short stacking energy: -146.252 Base-Backbone interact. energy: -0.004 local terms energy: -112.180273 where: bonds (distance) C4'-P energy: -13.280 bonds (distance) P-C4' energy: -14.733 flat angles C4'-P-C4' energy: -25.167 flat angles P-C4'-P energy: -17.899 tors. eta vs tors. theta energy: -41.102 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.054 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -517.568064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.568064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.785895 (E_RNA) where: Base-Base interactions energy: -393.961 where: short stacking energy: -140.778 Base-Backbone interact. energy: -0.000 local terms energy: -123.824258 where: bonds (distance) C4'-P energy: -9.493 bonds (distance) P-C4' energy: -18.774 flat angles C4'-P-C4' energy: -28.185 flat angles P-C4'-P energy: -18.936 tors. eta vs tors. theta energy: -48.437 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -596.830795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.830795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.418594 (E_RNA) where: Base-Base interactions energy: -429.141 where: short stacking energy: -165.059 Base-Backbone interact. energy: -0.043 local terms energy: -168.234776 where: bonds (distance) C4'-P energy: -26.198 bonds (distance) P-C4' energy: -30.640 flat angles C4'-P-C4' energy: -35.504 flat angles P-C4'-P energy: -26.511 tors. eta vs tors. theta energy: -49.382 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -580.928024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.928024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.072591 (E_RNA) where: Base-Base interactions energy: -422.340 where: short stacking energy: -162.226 Base-Backbone interact. energy: -0.001 local terms energy: -159.242420 where: bonds (distance) C4'-P energy: -27.532 bonds (distance) P-C4' energy: -26.282 flat angles C4'-P-C4' energy: -30.267 flat angles P-C4'-P energy: -27.031 tors. eta vs tors. theta energy: -48.130 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.511 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -576.005833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.005833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.129265 (E_RNA) where: Base-Base interactions energy: -422.095 where: short stacking energy: -160.439 Base-Backbone interact. energy: -0.012 local terms energy: -154.390615 where: bonds (distance) C4'-P energy: -22.495 bonds (distance) P-C4' energy: -26.566 flat angles C4'-P-C4' energy: -28.724 flat angles P-C4'-P energy: -28.009 tors. eta vs tors. theta energy: -48.597 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.368 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -572.810100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.810100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.998118 (E_RNA) where: Base-Base interactions energy: -413.299 where: short stacking energy: -161.599 Base-Backbone interact. energy: -0.003 local terms energy: -159.696797 where: bonds (distance) C4'-P energy: -30.399 bonds (distance) P-C4' energy: -27.955 flat angles C4'-P-C4' energy: -30.119 flat angles P-C4'-P energy: -22.119 tors. eta vs tors. theta energy: -49.105 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: 5, replica: 3 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -558.171272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.171272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.402204 (E_RNA) where: Base-Base interactions energy: -412.690 where: short stacking energy: -159.682 Base-Backbone interact. energy: -0.002 local terms energy: -145.710230 where: bonds (distance) C4'-P energy: -24.565 bonds (distance) P-C4' energy: -23.821 flat angles C4'-P-C4' energy: -30.008 flat angles P-C4'-P energy: -20.660 tors. eta vs tors. theta energy: -46.656 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: 9 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -565.181120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.181120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.390756 (E_RNA) where: Base-Base interactions energy: -420.954 where: short stacking energy: -159.762 Base-Backbone interact. energy: -0.000 local terms energy: -144.436697 where: bonds (distance) C4'-P energy: -16.553 bonds (distance) P-C4' energy: -22.317 flat angles C4'-P-C4' energy: -33.250 flat angles P-C4'-P energy: -25.011 tors. eta vs tors. theta energy: -47.306 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: 7, replica: 2 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -558.639033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.639033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.802814 (E_RNA) where: Base-Base interactions energy: -403.903 where: short stacking energy: -152.913 Base-Backbone interact. energy: -0.001 local terms energy: -154.898602 where: bonds (distance) C4'-P energy: -28.817 bonds (distance) P-C4' energy: -21.472 flat angles C4'-P-C4' energy: -30.686 flat angles P-C4'-P energy: -24.350 tors. eta vs tors. theta energy: -49.574 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: 439 Temperature: 1.250000 Total energy: -541.779123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.779123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.946016 (E_RNA) where: Base-Base interactions energy: -401.257 where: short stacking energy: -152.378 Base-Backbone interact. energy: -0.002 local terms energy: -140.687812 where: bonds (distance) C4'-P energy: -26.197 bonds (distance) P-C4' energy: -28.091 flat angles C4'-P-C4' energy: -25.012 flat angles P-C4'-P energy: -11.724 tors. eta vs tors. theta energy: -49.665 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: 6 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -478.577836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.577836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.052433 (E_RNA) where: Base-Base interactions energy: -362.657 where: short stacking energy: -132.651 Base-Backbone interact. energy: -0.050 local terms energy: -116.345307 where: bonds (distance) C4'-P energy: -23.167 bonds (distance) P-C4' energy: -23.213 flat angles C4'-P-C4' energy: -16.784 flat angles P-C4'-P energy: -12.353 tors. eta vs tors. theta energy: -40.827 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: 10, replica: 7 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -505.908452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.908452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.557692 (E_RNA) where: Base-Base interactions energy: -375.456 where: short stacking energy: -142.891 Base-Backbone interact. energy: -0.017 local terms energy: -131.085393 where: bonds (distance) C4'-P energy: -23.502 bonds (distance) P-C4' energy: -25.783 flat angles C4'-P-C4' energy: -22.924 flat angles P-C4'-P energy: -16.178 tors. eta vs tors. theta energy: -42.698 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -597.366964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.366964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.538156 (E_RNA) where: Base-Base interactions energy: -429.248 where: short stacking energy: -167.395 Base-Backbone interact. energy: -0.000 local terms energy: -168.289875 where: bonds (distance) C4'-P energy: -24.984 bonds (distance) P-C4' energy: -33.122 flat angles C4'-P-C4' energy: -36.509 flat angles P-C4'-P energy: -24.353 tors. eta vs tors. theta energy: -49.322 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: 10 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -591.298525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.298525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.406005 (E_RNA) where: Base-Base interactions energy: -426.900 where: short stacking energy: -158.022 Base-Backbone interact. energy: -0.042 local terms energy: -164.464336 where: bonds (distance) C4'-P energy: -25.944 bonds (distance) P-C4' energy: -31.693 flat angles C4'-P-C4' energy: -30.669 flat angles P-C4'-P energy: -25.579 tors. eta vs tors. theta energy: -50.580 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: 440 Temperature: 1.000000 Total energy: -580.081746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.081746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.250804 (E_RNA) where: Base-Base interactions energy: -426.489 where: short stacking energy: -164.265 Base-Backbone interact. energy: -0.003 local terms energy: -153.759502 where: bonds (distance) C4'-P energy: -22.758 bonds (distance) P-C4' energy: -27.494 flat angles C4'-P-C4' energy: -27.221 flat angles P-C4'-P energy: -24.891 tors. eta vs tors. theta energy: -51.396 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: 4 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -567.756572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.756572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.472464 (E_RNA) where: Base-Base interactions energy: -411.220 where: short stacking energy: -159.949 Base-Backbone interact. energy: -0.015 local terms energy: -157.753001 where: bonds (distance) C4'-P energy: -25.614 bonds (distance) P-C4' energy: -30.007 flat angles C4'-P-C4' energy: -31.479 flat angles P-C4'-P energy: -21.636 tors. eta vs tors. theta energy: -49.017 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.516 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -567.591002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.591002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.820895 (E_RNA) where: Base-Base interactions energy: -416.794 where: short stacking energy: -162.908 Base-Backbone interact. energy: -0.002 local terms energy: -151.025221 where: bonds (distance) C4'-P energy: -26.764 bonds (distance) P-C4' energy: -21.975 flat angles C4'-P-C4' energy: -31.783 flat angles P-C4'-P energy: -22.059 tors. eta vs tors. theta energy: -48.444 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -548.752158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.752158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.940129 (E_RNA) where: Base-Base interactions energy: -397.394 where: short stacking energy: -151.103 Base-Backbone interact. energy: -0.002 local terms energy: -151.545083 where: bonds (distance) C4'-P energy: -23.353 bonds (distance) P-C4' energy: -24.483 flat angles C4'-P-C4' energy: -28.969 flat angles P-C4'-P energy: -26.461 tors. eta vs tors. theta energy: -48.280 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: 440 Temperature: 1.200000 Total energy: -549.341275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.341275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.537720 (E_RNA) where: Base-Base interactions energy: -408.470 where: short stacking energy: -155.870 Base-Backbone interact. energy: -0.002 local terms energy: -141.065551 where: bonds (distance) C4'-P energy: -17.044 bonds (distance) P-C4' energy: -28.828 flat angles C4'-P-C4' energy: -26.677 flat angles P-C4'-P energy: -20.992 tors. eta vs tors. theta energy: -47.524 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: 440 Temperature: 1.250000 Total energy: -550.714753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.714753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.253578 (E_RNA) where: Base-Base interactions energy: -403.353 where: short stacking energy: -155.571 Base-Backbone interact. energy: -0.058 local terms energy: -148.482251 where: bonds (distance) C4'-P energy: -25.614 bonds (distance) P-C4' energy: -26.951 flat angles C4'-P-C4' energy: -29.518 flat angles P-C4'-P energy: -17.537 tors. eta vs tors. theta energy: -48.863 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.640 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -520.818003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.818003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.017459 (E_RNA) where: Base-Base interactions energy: -383.703 where: short stacking energy: -145.416 Base-Backbone interact. energy: -0.013 local terms energy: -137.643849 where: bonds (distance) C4'-P energy: -17.916 bonds (distance) P-C4' energy: -23.240 flat angles C4'-P-C4' energy: -29.050 flat angles P-C4'-P energy: -20.379 tors. eta vs tors. theta energy: -47.059 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.342 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -477.355712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.355712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.512345 (E_RNA) where: Base-Base interactions energy: -355.958 where: short stacking energy: -129.984 Base-Backbone interact. energy: -0.017 local terms energy: -124.483416 where: bonds (distance) C4'-P energy: -19.815 bonds (distance) P-C4' energy: -23.957 flat angles C4'-P-C4' energy: -24.501 flat angles P-C4'-P energy: -15.648 tors. eta vs tors. theta energy: -40.563 Dist. restrs. and SS energy: 2.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.946 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -601.345330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.345330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.441278 (E_RNA) where: Base-Base interactions energy: -421.575 where: short stacking energy: -165.907 Base-Backbone interact. energy: -0.004 local terms energy: -179.862090 where: bonds (distance) C4'-P energy: -32.059 bonds (distance) P-C4' energy: -35.642 flat angles C4'-P-C4' energy: -34.797 flat angles P-C4'-P energy: -26.589 tors. eta vs tors. theta energy: -50.774 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: 10 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -581.590312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.590312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.836519 (E_RNA) where: Base-Base interactions energy: -429.111 where: short stacking energy: -164.496 Base-Backbone interact. energy: -0.011 local terms energy: -152.714197 where: bonds (distance) C4'-P energy: -21.438 bonds (distance) P-C4' energy: -26.924 flat angles C4'-P-C4' energy: -32.288 flat angles P-C4'-P energy: -20.586 tors. eta vs tors. theta energy: -51.478 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: 3, replica: 1 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -582.530590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.530590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.724336 (E_RNA) where: Base-Base interactions energy: -420.326 where: short stacking energy: -160.180 Base-Backbone interact. energy: -0.001 local terms energy: -162.397232 where: bonds (distance) C4'-P energy: -28.068 bonds (distance) P-C4' energy: -23.773 flat angles C4'-P-C4' energy: -35.550 flat angles P-C4'-P energy: -24.824 tors. eta vs tors. theta energy: -50.182 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: 4, replica: 4 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -573.753527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.753527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.942639 (E_RNA) where: Base-Base interactions energy: -416.741 where: short stacking energy: -158.787 Base-Backbone interact. energy: -0.122 local terms energy: -157.079787 where: bonds (distance) C4'-P energy: -27.961 bonds (distance) P-C4' energy: -25.571 flat angles C4'-P-C4' energy: -32.679 flat angles P-C4'-P energy: -21.871 tors. eta vs tors. theta energy: -48.997 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: 9 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -573.757460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.757460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.867629 (E_RNA) where: Base-Base interactions energy: -419.762 where: short stacking energy: -160.899 Base-Backbone interact. energy: -0.002 local terms energy: -154.103434 where: bonds (distance) C4'-P energy: -18.633 bonds (distance) P-C4' energy: -28.304 flat angles C4'-P-C4' energy: -31.490 flat angles P-C4'-P energy: -26.391 tors. eta vs tors. theta energy: -49.286 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: 3 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -562.512459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.512459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.743926 (E_RNA) where: Base-Base interactions energy: -411.252 where: short stacking energy: -154.266 Base-Backbone interact. energy: -0.002 local terms energy: -151.489681 where: bonds (distance) C4'-P energy: -21.250 bonds (distance) P-C4' energy: -30.756 flat angles C4'-P-C4' energy: -32.655 flat angles P-C4'-P energy: -19.904 tors. eta vs tors. theta energy: -46.925 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: 8 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -556.487072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.487072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.185105 (E_RNA) where: Base-Base interactions energy: -414.341 where: short stacking energy: -155.726 Base-Backbone interact. energy: -0.067 local terms energy: -142.777296 where: bonds (distance) C4'-P energy: -24.422 bonds (distance) P-C4' energy: -26.543 flat angles C4'-P-C4' energy: -24.377 flat angles P-C4'-P energy: -19.070 tors. eta vs tors. theta energy: -48.366 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -560.197922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.197922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.580967 (E_RNA) where: Base-Base interactions energy: -409.165 where: short stacking energy: -155.604 Base-Backbone interact. energy: -0.004 local terms energy: -152.152130 where: bonds (distance) C4'-P energy: -27.617 bonds (distance) P-C4' energy: -23.639 flat angles C4'-P-C4' energy: -31.245 flat angles P-C4'-P energy: -22.130 tors. eta vs tors. theta energy: -47.522 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.740 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -527.642752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.642752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.907681 (E_RNA) where: Base-Base interactions energy: -393.274 where: short stacking energy: -146.178 Base-Backbone interact. energy: -0.003 local terms energy: -134.631276 where: bonds (distance) C4'-P energy: -21.046 bonds (distance) P-C4' energy: -23.728 flat angles C4'-P-C4' energy: -27.890 flat angles P-C4'-P energy: -15.120 tors. eta vs tors. theta energy: -46.847 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -491.067285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.067285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.370313 (E_RNA) where: Base-Base interactions energy: -366.564 where: short stacking energy: -140.224 Base-Backbone interact. energy: -0.132 local terms energy: -125.674278 where: bonds (distance) C4'-P energy: -17.624 bonds (distance) P-C4' energy: -24.527 flat angles C4'-P-C4' energy: -23.144 flat angles P-C4'-P energy: -19.123 tors. eta vs tors. theta energy: -41.257 Dist. restrs. and SS energy: 1.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -595.475283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.475283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.658012 (E_RNA) where: Base-Base interactions energy: -429.549 where: short stacking energy: -167.188 Base-Backbone interact. energy: -0.023 local terms energy: -166.085980 where: bonds (distance) C4'-P energy: -23.967 bonds (distance) P-C4' energy: -30.972 flat angles C4'-P-C4' energy: -32.713 flat angles P-C4'-P energy: -26.618 tors. eta vs tors. theta energy: -51.816 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: 10 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -582.294260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.294260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.551285 (E_RNA) where: Base-Base interactions energy: -423.492 where: short stacking energy: -162.169 Base-Backbone interact. energy: -0.041 local terms energy: -159.018213 where: bonds (distance) C4'-P energy: -25.361 bonds (distance) P-C4' energy: -27.667 flat angles C4'-P-C4' energy: -31.130 flat angles P-C4'-P energy: -23.099 tors. eta vs tors. theta energy: -51.762 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -575.422877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.422877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.727914 (E_RNA) where: Base-Base interactions energy: -423.392 where: short stacking energy: -157.810 Base-Backbone interact. energy: -0.005 local terms energy: -152.330993 where: bonds (distance) C4'-P energy: -27.555 bonds (distance) P-C4' energy: -23.118 flat angles C4'-P-C4' energy: -31.393 flat angles P-C4'-P energy: -20.787 tors. eta vs tors. theta energy: -49.477 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: 4, replica: 4 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -573.287591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.287591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.407345 (E_RNA) where: Base-Base interactions energy: -421.288 where: short stacking energy: -167.148 Base-Backbone interact. energy: -0.001 local terms energy: -152.118294 where: bonds (distance) C4'-P energy: -30.492 bonds (distance) P-C4' energy: -20.156 flat angles C4'-P-C4' energy: -28.671 flat angles P-C4'-P energy: -22.468 tors. eta vs tors. theta energy: -50.331 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -570.034927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.034927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.177452 (E_RNA) where: Base-Base interactions energy: -413.603 where: short stacking energy: -157.142 Base-Backbone interact. energy: -0.007 local terms energy: -156.567878 where: bonds (distance) C4'-P energy: -28.821 bonds (distance) P-C4' energy: -23.586 flat angles C4'-P-C4' energy: -30.819 flat angles P-C4'-P energy: -24.332 tors. eta vs tors. theta energy: -49.009 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -559.689920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.689920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.351366 (E_RNA) where: Base-Base interactions energy: -410.065 where: short stacking energy: -157.429 Base-Backbone interact. energy: -0.003 local terms energy: -150.283288 where: bonds (distance) C4'-P energy: -25.920 bonds (distance) P-C4' energy: -22.940 flat angles C4'-P-C4' energy: -29.725 flat angles P-C4'-P energy: -24.998 tors. eta vs tors. theta energy: -46.701 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -557.055880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.055880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.523221 (E_RNA) where: Base-Base interactions energy: -411.039 where: short stacking energy: -155.179 Base-Backbone interact. energy: -0.004 local terms energy: -146.480764 where: bonds (distance) C4'-P energy: -19.429 bonds (distance) P-C4' energy: -28.578 flat angles C4'-P-C4' energy: -30.353 flat angles P-C4'-P energy: -21.460 tors. eta vs tors. theta energy: -46.660 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -539.458064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.458064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.803207 (E_RNA) where: Base-Base interactions energy: -394.115 where: short stacking energy: -152.729 Base-Backbone interact. energy: -0.004 local terms energy: -145.684750 where: bonds (distance) C4'-P energy: -26.280 bonds (distance) P-C4' energy: -23.648 flat angles C4'-P-C4' energy: -25.902 flat angles P-C4'-P energy: -19.667 tors. eta vs tors. theta energy: -50.188 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: 7 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -535.110791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.110791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.508247 (E_RNA) where: Base-Base interactions energy: -394.810 where: short stacking energy: -151.766 Base-Backbone interact. energy: -0.006 local terms energy: -141.733354 where: bonds (distance) C4'-P energy: -21.836 bonds (distance) P-C4' energy: -22.934 flat angles C4'-P-C4' energy: -27.612 flat angles P-C4'-P energy: -21.741 tors. eta vs tors. theta energy: -47.610 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.041 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -500.196277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.196277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.079199 (E_RNA) where: Base-Base interactions energy: -383.729 where: short stacking energy: -140.714 Base-Backbone interact. energy: -0.053 local terms energy: -117.297137 where: bonds (distance) C4'-P energy: -13.066 bonds (distance) P-C4' energy: -16.111 flat angles C4'-P-C4' energy: -21.979 flat angles P-C4'-P energy: -20.223 tors. eta vs tors. theta energy: -45.919 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -592.864094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.864094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.926427 (E_RNA) where: Base-Base interactions energy: -426.018 where: short stacking energy: -161.660 Base-Backbone interact. energy: -0.575 local terms energy: -166.332770 where: bonds (distance) C4'-P energy: -24.762 bonds (distance) P-C4' energy: -29.915 flat angles C4'-P-C4' energy: -34.614 flat angles P-C4'-P energy: -25.770 tors. eta vs tors. theta energy: -51.271 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -580.891562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.891562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.077574 (E_RNA) where: Base-Base interactions energy: -412.747 where: short stacking energy: -156.275 Base-Backbone interact. energy: -0.001 local terms energy: -168.330323 where: bonds (distance) C4'-P energy: -32.649 bonds (distance) P-C4' energy: -29.649 flat angles C4'-P-C4' energy: -33.770 flat angles P-C4'-P energy: -23.335 tors. eta vs tors. theta energy: -48.928 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: 10 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -591.578798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.578798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.890487 (E_RNA) where: Base-Base interactions energy: -427.486 where: short stacking energy: -168.595 Base-Backbone interact. energy: -0.002 local terms energy: -164.403095 where: bonds (distance) C4'-P energy: -27.043 bonds (distance) P-C4' energy: -29.381 flat angles C4'-P-C4' energy: -33.152 flat angles P-C4'-P energy: -24.189 tors. eta vs tors. theta energy: -50.637 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: 3 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -577.740432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.740432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.858674 (E_RNA) where: Base-Base interactions energy: -421.378 where: short stacking energy: -161.499 Base-Backbone interact. energy: -0.001 local terms energy: -156.479968 where: bonds (distance) C4'-P energy: -20.220 bonds (distance) P-C4' energy: -30.213 flat angles C4'-P-C4' energy: -29.991 flat angles P-C4'-P energy: -26.061 tors. eta vs tors. theta energy: -49.994 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: 4 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -564.169404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.169404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.343188 (E_RNA) where: Base-Base interactions energy: -417.322 where: short stacking energy: -158.847 Base-Backbone interact. energy: -0.001 local terms energy: -147.020775 where: bonds (distance) C4'-P energy: -19.397 bonds (distance) P-C4' energy: -27.410 flat angles C4'-P-C4' energy: -31.678 flat angles P-C4'-P energy: -21.710 tors. eta vs tors. theta energy: -46.825 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: 9 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -555.269745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.269745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.653080 (E_RNA) where: Base-Base interactions energy: -405.716 where: short stacking energy: -157.869 Base-Backbone interact. energy: -0.003 local terms energy: -149.934458 where: bonds (distance) C4'-P energy: -28.394 bonds (distance) P-C4' energy: -24.703 flat angles C4'-P-C4' energy: -27.450 flat angles P-C4'-P energy: -20.905 tors. eta vs tors. theta energy: -48.482 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -545.089519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.089519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.691045 (E_RNA) where: Base-Base interactions energy: -402.529 where: short stacking energy: -152.134 Base-Backbone interact. energy: -0.004 local terms energy: -143.157821 where: bonds (distance) C4'-P energy: -22.904 bonds (distance) P-C4' energy: -25.910 flat angles C4'-P-C4' energy: -26.648 flat angles P-C4'-P energy: -19.197 tors. eta vs tors. theta energy: -48.499 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -539.393368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.393368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.929403 (E_RNA) where: Base-Base interactions energy: -395.796 where: short stacking energy: -145.468 Base-Backbone interact. energy: -0.002 local terms energy: -145.070346 where: bonds (distance) C4'-P energy: -26.094 bonds (distance) P-C4' energy: -29.657 flat angles C4'-P-C4' energy: -26.252 flat angles P-C4'-P energy: -15.906 tors. eta vs tors. theta energy: -47.161 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.938 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -527.700885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.700885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.418072 (E_RNA) where: Base-Base interactions energy: -393.817 where: short stacking energy: -150.241 Base-Backbone interact. energy: -0.002 local terms energy: -134.599215 where: bonds (distance) C4'-P energy: -19.991 bonds (distance) P-C4' energy: -20.330 flat angles C4'-P-C4' energy: -27.366 flat angles P-C4'-P energy: -19.204 tors. eta vs tors. theta energy: -47.708 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -480.780814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.780814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.372902 (E_RNA) where: Base-Base interactions energy: -365.637 where: short stacking energy: -129.774 Base-Backbone interact. energy: -0.009 local terms energy: -115.960296 where: bonds (distance) C4'-P energy: -20.270 bonds (distance) P-C4' energy: -20.147 flat angles C4'-P-C4' energy: -24.388 flat angles P-C4'-P energy: -7.144 tors. eta vs tors. theta energy: -44.012 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -592.382809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.382809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.691797 (E_RNA) where: Base-Base interactions energy: -422.743 where: short stacking energy: -165.637 Base-Backbone interact. energy: -0.245 local terms energy: -169.703772 where: bonds (distance) C4'-P energy: -25.447 bonds (distance) P-C4' energy: -29.644 flat angles C4'-P-C4' energy: -34.634 flat angles P-C4'-P energy: -28.409 tors. eta vs tors. theta energy: -51.570 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -583.259688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.259688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.395682 (E_RNA) where: Base-Base interactions energy: -419.630 where: short stacking energy: -157.850 Base-Backbone interact. energy: -0.001 local terms energy: -163.765134 where: bonds (distance) C4'-P energy: -31.876 bonds (distance) P-C4' energy: -24.041 flat angles C4'-P-C4' energy: -32.682 flat angles P-C4'-P energy: -26.985 tors. eta vs tors. theta energy: -48.182 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -576.926271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.926271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.274392 (E_RNA) where: Base-Base interactions energy: -414.597 where: short stacking energy: -160.582 Base-Backbone interact. energy: -0.005 local terms energy: -162.672072 where: bonds (distance) C4'-P energy: -25.943 bonds (distance) P-C4' energy: -33.337 flat angles C4'-P-C4' energy: -31.669 flat angles P-C4'-P energy: -25.574 tors. eta vs tors. theta energy: -46.149 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: 3 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -574.643508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.643508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.006284 (E_RNA) where: Base-Base interactions energy: -412.257 where: short stacking energy: -156.886 Base-Backbone interact. energy: -0.002 local terms energy: -162.747360 where: bonds (distance) C4'-P energy: -24.206 bonds (distance) P-C4' energy: -30.896 flat angles C4'-P-C4' energy: -33.201 flat angles P-C4'-P energy: -25.303 tors. eta vs tors. theta energy: -49.141 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: 5, replica: 9 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -560.679900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.679900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.125446 (E_RNA) where: Base-Base interactions energy: -401.820 where: short stacking energy: -158.403 Base-Backbone interact. energy: -0.003 local terms energy: -159.302719 where: bonds (distance) C4'-P energy: -24.294 bonds (distance) P-C4' energy: -28.130 flat angles C4'-P-C4' energy: -31.774 flat angles P-C4'-P energy: -25.383 tors. eta vs tors. theta energy: -49.721 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: 4 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -566.120052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.120052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.302866 (E_RNA) where: Base-Base interactions energy: -416.381 where: short stacking energy: -159.680 Base-Backbone interact. energy: -0.015 local terms energy: -149.950348 where: bonds (distance) C4'-P energy: -22.290 bonds (distance) P-C4' energy: -25.770 flat angles C4'-P-C4' energy: -29.063 flat angles P-C4'-P energy: -23.697 tors. eta vs tors. theta energy: -49.132 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -537.320175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.320175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.682295 (E_RNA) where: Base-Base interactions energy: -396.045 where: short stacking energy: -149.473 Base-Backbone interact. energy: -0.013 local terms energy: -141.624034 where: bonds (distance) C4'-P energy: -20.192 bonds (distance) P-C4' energy: -28.535 flat angles C4'-P-C4' energy: -26.545 flat angles P-C4'-P energy: -19.578 tors. eta vs tors. theta energy: -46.774 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: 8, replica: 2 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -542.210573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.210573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.869915 (E_RNA) where: Base-Base interactions energy: -404.686 where: short stacking energy: -155.675 Base-Backbone interact. energy: -0.008 local terms energy: -138.176554 where: bonds (distance) C4'-P energy: -25.875 bonds (distance) P-C4' energy: -21.095 flat angles C4'-P-C4' energy: -28.522 flat angles P-C4'-P energy: -15.203 tors. eta vs tors. theta energy: -47.481 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -517.339693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.339693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.620499 (E_RNA) where: Base-Base interactions energy: -391.434 where: short stacking energy: -146.391 Base-Backbone interact. energy: -0.003 local terms energy: -126.183168 where: bonds (distance) C4'-P energy: -16.307 bonds (distance) P-C4' energy: -21.290 flat angles C4'-P-C4' energy: -22.662 flat angles P-C4'-P energy: -20.159 tors. eta vs tors. theta energy: -45.765 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: 6 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -444.327873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.327873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.485543 (E_RNA) where: Base-Base interactions energy: -325.779 where: short stacking energy: -115.771 Base-Backbone interact. energy: -0.050 local terms energy: -125.496430 where: bonds (distance) C4'-P energy: -20.444 bonds (distance) P-C4' energy: -22.736 flat angles C4'-P-C4' energy: -24.179 flat angles P-C4'-P energy: -19.098 tors. eta vs tors. theta energy: -39.040 Dist. restrs. and SS energy: 5.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.839 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -606.620280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.620280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.695349 (E_RNA) where: Base-Base interactions energy: -437.813 where: short stacking energy: -165.877 Base-Backbone interact. energy: -0.003 local terms energy: -168.880004 where: bonds (distance) C4'-P energy: -29.399 bonds (distance) P-C4' energy: -30.209 flat angles C4'-P-C4' energy: -31.799 flat angles P-C4'-P energy: -26.366 tors. eta vs tors. theta energy: -51.106 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: 1 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -585.055957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.055957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.294127 (E_RNA) where: Base-Base interactions energy: -425.563 where: short stacking energy: -162.915 Base-Backbone interact. energy: -0.041 local terms energy: -159.689473 where: bonds (distance) C4'-P energy: -29.326 bonds (distance) P-C4' energy: -20.561 flat angles C4'-P-C4' energy: -31.317 flat angles P-C4'-P energy: -27.993 tors. eta vs tors. theta energy: -50.492 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: 10 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -573.429173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.429173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.604400 (E_RNA) where: Base-Base interactions energy: -408.624 where: short stacking energy: -155.750 Base-Backbone interact. energy: -0.021 local terms energy: -165.958943 where: bonds (distance) C4'-P energy: -32.519 bonds (distance) P-C4' energy: -29.891 flat angles C4'-P-C4' energy: -30.979 flat angles P-C4'-P energy: -23.664 tors. eta vs tors. theta energy: -48.906 Dist. restrs. and SS energy: 1.175 (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: 445 Temperature: 1.050000 Total energy: -573.504257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.504257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.937193 (E_RNA) where: Base-Base interactions energy: -422.286 where: short stacking energy: -161.364 Base-Backbone interact. energy: -0.002 local terms energy: -151.649647 where: bonds (distance) C4'-P energy: -27.897 bonds (distance) P-C4' energy: -19.912 flat angles C4'-P-C4' energy: -31.785 flat angles P-C4'-P energy: -23.169 tors. eta vs tors. theta energy: -48.888 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -568.846201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.846201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.945485 (E_RNA) where: Base-Base interactions energy: -412.592 where: short stacking energy: -163.475 Base-Backbone interact. energy: -0.028 local terms energy: -156.325902 where: bonds (distance) C4'-P energy: -25.986 bonds (distance) P-C4' energy: -23.100 flat angles C4'-P-C4' energy: -31.167 flat angles P-C4'-P energy: -25.484 tors. eta vs tors. theta energy: -50.589 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: 6, replica: 7 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -546.638918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.638918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.017267 (E_RNA) where: Base-Base interactions energy: -396.829 where: short stacking energy: -152.579 Base-Backbone interact. energy: -0.005 local terms energy: -150.183340 where: bonds (distance) C4'-P energy: -29.725 bonds (distance) P-C4' energy: -22.845 flat angles C4'-P-C4' energy: -30.346 flat angles P-C4'-P energy: -19.271 tors. eta vs tors. theta energy: -47.997 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -543.650349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.650349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.040532 (E_RNA) where: Base-Base interactions energy: -400.034 where: short stacking energy: -148.215 Base-Backbone interact. energy: -0.001 local terms energy: -144.005422 where: bonds (distance) C4'-P energy: -19.171 bonds (distance) P-C4' energy: -27.580 flat angles C4'-P-C4' energy: -27.760 flat angles P-C4'-P energy: -19.876 tors. eta vs tors. theta energy: -49.619 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: 2 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -535.205926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.205926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.675790 (E_RNA) where: Base-Base interactions energy: -391.529 where: short stacking energy: -151.829 Base-Backbone interact. energy: -0.109 local terms energy: -144.363656 where: bonds (distance) C4'-P energy: -20.100 bonds (distance) P-C4' energy: -29.007 flat angles C4'-P-C4' energy: -27.981 flat angles P-C4'-P energy: -18.380 tors. eta vs tors. theta energy: -48.895 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.326 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -539.626241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.626241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.391509 (E_RNA) where: Base-Base interactions energy: -403.015 where: short stacking energy: -154.532 Base-Backbone interact. energy: -0.635 local terms energy: -136.741511 where: bonds (distance) C4'-P energy: -22.252 bonds (distance) P-C4' energy: -22.104 flat angles C4'-P-C4' energy: -30.167 flat angles P-C4'-P energy: -12.596 tors. eta vs tors. theta energy: -49.624 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -448.673676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.673676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.844421 (E_RNA) where: Base-Base interactions energy: -330.566 where: short stacking energy: -116.648 Base-Backbone interact. energy: -0.707 local terms energy: -121.412751 where: bonds (distance) C4'-P energy: -25.147 bonds (distance) P-C4' energy: -21.717 flat angles C4'-P-C4' energy: -26.563 flat angles P-C4'-P energy: -11.671 tors. eta vs tors. theta energy: -36.314 Dist. restrs. and SS energy: 2.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.841 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -588.091568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.091568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.239061 (E_RNA) where: Base-Base interactions energy: -418.326 where: short stacking energy: -158.975 Base-Backbone interact. energy: -0.001 local terms energy: -169.912474 where: bonds (distance) C4'-P energy: -32.575 bonds (distance) P-C4' energy: -29.953 flat angles C4'-P-C4' energy: -30.282 flat angles P-C4'-P energy: -25.799 tors. eta vs tors. theta energy: -51.304 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: 5 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -593.547528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.547528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.736698 (E_RNA) where: Base-Base interactions energy: -426.280 where: short stacking energy: -156.756 Base-Backbone interact. energy: -0.211 local terms energy: -167.245368 where: bonds (distance) C4'-P energy: -29.712 bonds (distance) P-C4' energy: -25.011 flat angles C4'-P-C4' energy: -37.257 flat angles P-C4'-P energy: -24.304 tors. eta vs tors. theta energy: -50.961 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -572.461957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.461957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.601290 (E_RNA) where: Base-Base interactions energy: -415.972 where: short stacking energy: -163.801 Base-Backbone interact. energy: -0.045 local terms energy: -156.584434 where: bonds (distance) C4'-P energy: -24.933 bonds (distance) P-C4' energy: -22.582 flat angles C4'-P-C4' energy: -33.170 flat angles P-C4'-P energy: -23.522 tors. eta vs tors. theta energy: -52.377 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: 10 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -562.776157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.776157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.105571 (E_RNA) where: Base-Base interactions energy: -415.074 where: short stacking energy: -161.807 Base-Backbone interact. energy: -0.005 local terms energy: -148.025907 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -31.487 flat angles C4'-P-C4' energy: -29.040 flat angles P-C4'-P energy: -16.342 tors. eta vs tors. theta energy: -47.327 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: 5, replica: 7 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -560.474432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.474432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.605370 (E_RNA) where: Base-Base interactions energy: -409.952 where: short stacking energy: -154.350 Base-Backbone interact. energy: -0.009 local terms energy: -150.645243 where: bonds (distance) C4'-P energy: -27.389 bonds (distance) P-C4' energy: -19.205 flat angles C4'-P-C4' energy: -30.076 flat angles P-C4'-P energy: -23.688 tors. eta vs tors. theta energy: -50.288 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -562.693956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.693956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.053191 (E_RNA) where: Base-Base interactions energy: -411.128 where: short stacking energy: -160.921 Base-Backbone interact. energy: -0.048 local terms energy: -151.877270 where: bonds (distance) C4'-P energy: -30.785 bonds (distance) P-C4' energy: -30.490 flat angles C4'-P-C4' energy: -24.623 flat angles P-C4'-P energy: -20.787 tors. eta vs tors. theta energy: -45.193 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: 2 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -541.527422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.527422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.609148 (E_RNA) where: Base-Base interactions energy: -397.433 where: short stacking energy: -153.237 Base-Backbone interact. energy: -0.002 local terms energy: -144.290387 where: bonds (distance) C4'-P energy: -26.393 bonds (distance) P-C4' energy: -23.430 flat angles C4'-P-C4' energy: -25.901 flat angles P-C4'-P energy: -19.122 tors. eta vs tors. theta energy: -49.445 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -537.708337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.708337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.002830 (E_RNA) where: Base-Base interactions energy: -399.761 where: short stacking energy: -149.118 Base-Backbone interact. energy: -0.013 local terms energy: -138.228297 where: bonds (distance) C4'-P energy: -18.619 bonds (distance) P-C4' energy: -20.038 flat angles C4'-P-C4' energy: -31.124 flat angles P-C4'-P energy: -20.216 tors. eta vs tors. theta energy: -48.231 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -538.308263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.308263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.161320 (E_RNA) where: Base-Base interactions energy: -395.107 where: short stacking energy: -152.130 Base-Backbone interact. energy: -0.006 local terms energy: -144.048641 where: bonds (distance) C4'-P energy: -23.340 bonds (distance) P-C4' energy: -24.235 flat angles C4'-P-C4' energy: -27.244 flat angles P-C4'-P energy: -20.426 tors. eta vs tors. theta energy: -48.803 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -452.179793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.179793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.192385 (E_RNA) where: Base-Base interactions energy: -340.615 where: short stacking energy: -114.225 Base-Backbone interact. energy: -0.373 local terms energy: -113.204734 where: bonds (distance) C4'-P energy: -18.299 bonds (distance) P-C4' energy: -22.638 flat angles C4'-P-C4' energy: -24.912 flat angles P-C4'-P energy: -7.944 tors. eta vs tors. theta energy: -39.412 Dist. restrs. and SS energy: 2.013 (S_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: -588.502581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.502581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.678343 (E_RNA) where: Base-Base interactions energy: -424.835 where: short stacking energy: -162.134 Base-Backbone interact. energy: -0.000 local terms energy: -163.842668 where: bonds (distance) C4'-P energy: -31.655 bonds (distance) P-C4' energy: -24.329 flat angles C4'-P-C4' energy: -31.874 flat angles P-C4'-P energy: -26.592 tors. eta vs tors. theta energy: -49.392 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: 2, replica: 5 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -588.531784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.531784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.631745 (E_RNA) where: Base-Base interactions energy: -428.471 where: short stacking energy: -165.483 Base-Backbone interact. energy: -0.183 local terms energy: -159.977763 where: bonds (distance) C4'-P energy: -28.761 bonds (distance) P-C4' energy: -25.619 flat angles C4'-P-C4' energy: -32.569 flat angles P-C4'-P energy: -23.694 tors. eta vs tors. theta energy: -49.335 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: 9 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -570.075883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.075883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.386289 (E_RNA) where: Base-Base interactions energy: -411.027 where: short stacking energy: -154.940 Base-Backbone interact. energy: -0.002 local terms energy: -159.357280 where: bonds (distance) C4'-P energy: -27.720 bonds (distance) P-C4' energy: -28.976 flat angles C4'-P-C4' energy: -27.653 flat angles P-C4'-P energy: -25.148 tors. eta vs tors. theta energy: -49.860 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: 4, replica: 7 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -576.119700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.119700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.327744 (E_RNA) where: Base-Base interactions energy: -410.935 where: short stacking energy: -155.067 Base-Backbone interact. energy: -0.001 local terms energy: -165.391070 where: bonds (distance) C4'-P energy: -25.353 bonds (distance) P-C4' energy: -30.322 flat angles C4'-P-C4' energy: -34.284 flat angles P-C4'-P energy: -24.588 tors. eta vs tors. theta energy: -50.845 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -563.471330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.471330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.772692 (E_RNA) where: Base-Base interactions energy: -408.690 where: short stacking energy: -155.901 Base-Backbone interact. energy: -0.065 local terms energy: -155.017233 where: bonds (distance) C4'-P energy: -24.157 bonds (distance) P-C4' energy: -30.980 flat angles C4'-P-C4' energy: -30.761 flat angles P-C4'-P energy: -22.458 tors. eta vs tors. theta energy: -46.661 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: 2 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -537.416466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.416466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.745460 (E_RNA) where: Base-Base interactions energy: -397.935 where: short stacking energy: -145.069 Base-Backbone interact. energy: -0.006 local terms energy: -139.803945 where: bonds (distance) C4'-P energy: -21.230 bonds (distance) P-C4' energy: -19.803 flat angles C4'-P-C4' energy: -27.633 flat angles P-C4'-P energy: -22.305 tors. eta vs tors. theta energy: -48.833 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: 3 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -556.936373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.936373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.262019 (E_RNA) where: Base-Base interactions energy: -399.030 where: short stacking energy: -150.105 Base-Backbone interact. energy: -0.006 local terms energy: -158.225547 where: bonds (distance) C4'-P energy: -24.936 bonds (distance) P-C4' energy: -24.600 flat angles C4'-P-C4' energy: -33.508 flat angles P-C4'-P energy: -24.355 tors. eta vs tors. theta energy: -50.827 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: 4 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -531.339259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.339259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.072752 (E_RNA) where: Base-Base interactions energy: -384.781 where: short stacking energy: -144.287 Base-Backbone interact. energy: -0.002 local terms energy: -147.289415 where: bonds (distance) C4'-P energy: -21.475 bonds (distance) P-C4' energy: -26.663 flat angles C4'-P-C4' energy: -28.539 flat angles P-C4'-P energy: -21.735 tors. eta vs tors. theta energy: -48.877 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: 9, replica: 8 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -538.219262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.219262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.527251 (E_RNA) where: Base-Base interactions energy: -388.821 where: short stacking energy: -142.213 Base-Backbone interact. energy: -0.001 local terms energy: -149.705326 where: bonds (distance) C4'-P energy: -23.361 bonds (distance) P-C4' energy: -21.936 flat angles C4'-P-C4' energy: -30.972 flat angles P-C4'-P energy: -24.713 tors. eta vs tors. theta energy: -48.723 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -479.770975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.770975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.868991 (E_RNA) where: Base-Base interactions energy: -357.584 where: short stacking energy: -131.440 Base-Backbone interact. energy: -0.007 local terms energy: -124.125155 where: bonds (distance) C4'-P energy: -21.579 bonds (distance) P-C4' energy: -21.627 flat angles C4'-P-C4' energy: -26.866 flat angles P-C4'-P energy: -15.079 tors. eta vs tors. theta energy: -38.974 Dist. restrs. and SS energy: 1.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.847 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -590.195299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.195299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.585545 (E_RNA) where: Base-Base interactions energy: -429.574 where: short stacking energy: -167.283 Base-Backbone interact. energy: -0.280 local terms energy: -160.731823 where: bonds (distance) C4'-P energy: -29.306 bonds (distance) P-C4' energy: -21.007 flat angles C4'-P-C4' energy: -33.221 flat angles P-C4'-P energy: -26.614 tors. eta vs tors. theta energy: -50.584 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: 2, replica: 1 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -581.907745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.907745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.089686 (E_RNA) where: Base-Base interactions energy: -417.631 where: short stacking energy: -160.786 Base-Backbone interact. energy: -0.007 local terms energy: -164.480043 where: bonds (distance) C4'-P energy: -30.971 bonds (distance) P-C4' energy: -26.257 flat angles C4'-P-C4' energy: -30.358 flat angles P-C4'-P energy: -26.608 tors. eta vs tors. theta energy: -50.287 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -572.434826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.434826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.731136 (E_RNA) where: Base-Base interactions energy: -421.231 where: short stacking energy: -161.838 Base-Backbone interact. energy: -0.002 local terms energy: -152.254553 where: bonds (distance) C4'-P energy: -23.717 bonds (distance) P-C4' energy: -26.788 flat angles C4'-P-C4' energy: -31.178 flat angles P-C4'-P energy: -23.531 tors. eta vs tors. theta energy: -47.041 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.756 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -568.110051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.110051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.209124 (E_RNA) where: Base-Base interactions energy: -414.323 where: short stacking energy: -157.307 Base-Backbone interact. energy: -0.001 local terms energy: -153.885749 where: bonds (distance) C4'-P energy: -31.190 bonds (distance) P-C4' energy: -20.691 flat angles C4'-P-C4' energy: -31.797 flat angles P-C4'-P energy: -21.562 tors. eta vs tors. theta energy: -48.645 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: 2 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -564.316634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.316634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.588889 (E_RNA) where: Base-Base interactions energy: -417.510 where: short stacking energy: -157.682 Base-Backbone interact. energy: -0.055 local terms energy: -147.469100 where: bonds (distance) C4'-P energy: -19.453 bonds (distance) P-C4' energy: -25.818 flat angles C4'-P-C4' energy: -30.520 flat angles P-C4'-P energy: -22.473 tors. eta vs tors. theta energy: -49.205 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.446 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -547.847839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.847839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.115354 (E_RNA) where: Base-Base interactions energy: -402.554 where: short stacking energy: -156.552 Base-Backbone interact. energy: -0.023 local terms energy: -145.537725 where: bonds (distance) C4'-P energy: -19.749 bonds (distance) P-C4' energy: -23.653 flat angles C4'-P-C4' energy: -33.540 flat angles P-C4'-P energy: -23.136 tors. eta vs tors. theta energy: -45.460 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -539.852738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.852738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.016820 (E_RNA) where: Base-Base interactions energy: -395.884 where: short stacking energy: -149.913 Base-Backbone interact. energy: -0.257 local terms energy: -144.761671 where: bonds (distance) C4'-P energy: -22.162 bonds (distance) P-C4' energy: -30.363 flat angles C4'-P-C4' energy: -28.473 flat angles P-C4'-P energy: -15.777 tors. eta vs tors. theta energy: -47.987 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.886 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -539.582390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.582390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.064258 (E_RNA) where: Base-Base interactions energy: -405.831 where: short stacking energy: -156.962 Base-Backbone interact. energy: -0.002 local terms energy: -134.231291 where: bonds (distance) C4'-P energy: -11.483 bonds (distance) P-C4' energy: -23.263 flat angles C4'-P-C4' energy: -26.163 flat angles P-C4'-P energy: -25.548 tors. eta vs tors. theta energy: -47.773 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: 9, replica: 8 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -533.148734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.148734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.461127 (E_RNA) where: Base-Base interactions energy: -397.327 where: short stacking energy: -149.248 Base-Backbone interact. energy: -0.006 local terms energy: -137.810136 where: bonds (distance) C4'-P energy: -15.171 bonds (distance) P-C4' energy: -23.567 flat angles C4'-P-C4' energy: -29.627 flat angles P-C4'-P energy: -19.550 tors. eta vs tors. theta energy: -49.896 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.682 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -470.053840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.053840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.892892 (E_RNA) where: Base-Base interactions energy: -341.027 where: short stacking energy: -126.637 Base-Backbone interact. energy: -0.004 local terms energy: -131.862274 where: bonds (distance) C4'-P energy: -28.807 bonds (distance) P-C4' energy: -23.337 flat angles C4'-P-C4' energy: -27.980 flat angles P-C4'-P energy: -15.846 tors. eta vs tors. theta energy: -35.894 Dist. restrs. and SS energy: 2.839 (S_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: 449 Temperature: 0.900000 Total energy: -581.660167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.660167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.879807 (E_RNA) where: Base-Base interactions energy: -428.818 where: short stacking energy: -162.364 Base-Backbone interact. energy: -0.239 local terms energy: -152.822731 where: bonds (distance) C4'-P energy: -25.830 bonds (distance) P-C4' energy: -18.045 flat angles C4'-P-C4' energy: -31.743 flat angles P-C4'-P energy: -26.203 tors. eta vs tors. theta energy: -51.002 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: 1 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -580.750053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.750053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.828572 (E_RNA) where: Base-Base interactions energy: -423.962 where: short stacking energy: -160.555 Base-Backbone interact. energy: -0.004 local terms energy: -156.987746 where: bonds (distance) C4'-P energy: -20.271 bonds (distance) P-C4' energy: -31.685 flat angles C4'-P-C4' energy: -34.576 flat angles P-C4'-P energy: -19.934 tors. eta vs tors. theta energy: -50.521 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -572.104495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.104495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.826508 (E_RNA) where: Base-Base interactions energy: -420.220 where: short stacking energy: -162.656 Base-Backbone interact. energy: -0.000 local terms energy: -152.792766 where: bonds (distance) C4'-P energy: -26.115 bonds (distance) P-C4' energy: -21.488 flat angles C4'-P-C4' energy: -29.850 flat angles P-C4'-P energy: -26.976 tors. eta vs tors. theta energy: -48.364 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -554.219180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.219180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.370427 (E_RNA) where: Base-Base interactions energy: -403.465 where: short stacking energy: -151.732 Base-Backbone interact. energy: -0.048 local terms energy: -150.857225 where: bonds (distance) C4'-P energy: -26.584 bonds (distance) P-C4' energy: -27.709 flat angles C4'-P-C4' energy: -30.451 flat angles P-C4'-P energy: -18.744 tors. eta vs tors. theta energy: -47.369 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: 5, replica: 9 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -569.286724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.286724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.669454 (E_RNA) where: Base-Base interactions energy: -408.119 where: short stacking energy: -162.278 Base-Backbone interact. energy: -0.007 local terms energy: -161.542857 where: bonds (distance) C4'-P energy: -26.031 bonds (distance) P-C4' energy: -28.109 flat angles C4'-P-C4' energy: -33.216 flat angles P-C4'-P energy: -22.132 tors. eta vs tors. theta energy: -52.055 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: 10 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -551.236432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.236432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.646972 (E_RNA) where: Base-Base interactions energy: -405.107 where: short stacking energy: -154.735 Base-Backbone interact. energy: 3.416 local terms energy: -149.956418 where: bonds (distance) C4'-P energy: -19.456 bonds (distance) P-C4' energy: -26.452 flat angles C4'-P-C4' energy: -33.992 flat angles P-C4'-P energy: -20.657 tors. eta vs tors. theta energy: -49.400 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -530.312615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.312615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.466215 (E_RNA) where: Base-Base interactions energy: -390.085 where: short stacking energy: -145.473 Base-Backbone interact. energy: -0.037 local terms energy: -141.207584 where: bonds (distance) C4'-P energy: -30.305 bonds (distance) P-C4' energy: -24.056 flat angles C4'-P-C4' energy: -22.781 flat angles P-C4'-P energy: -17.066 tors. eta vs tors. theta energy: -47.000 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.863 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -545.107490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.107490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.373335 (E_RNA) where: Base-Base interactions energy: -406.090 where: short stacking energy: -154.132 Base-Backbone interact. energy: -0.003 local terms energy: -141.506246 where: bonds (distance) C4'-P energy: -14.963 bonds (distance) P-C4' energy: -24.014 flat angles C4'-P-C4' energy: -32.411 flat angles P-C4'-P energy: -20.464 tors. eta vs tors. theta energy: -49.655 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.226 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -524.353120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.353120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.785678 (E_RNA) where: Base-Base interactions energy: -387.242 where: short stacking energy: -142.581 Base-Backbone interact. energy: -0.033 local terms energy: -137.510555 where: bonds (distance) C4'-P energy: -19.034 bonds (distance) P-C4' energy: -23.323 flat angles C4'-P-C4' energy: -26.511 flat angles P-C4'-P energy: -20.247 tors. eta vs tors. theta energy: -48.396 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: 6 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -474.278093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.278093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.516395 (E_RNA) where: Base-Base interactions energy: -370.809 where: short stacking energy: -127.015 Base-Backbone interact. energy: -0.197 local terms energy: -103.510540 where: bonds (distance) C4'-P energy: -19.202 bonds (distance) P-C4' energy: -19.998 flat angles C4'-P-C4' energy: -19.566 flat angles P-C4'-P energy: -7.872 tors. eta vs tors. theta energy: -36.872 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -596.443477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.443477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.782439 (E_RNA) where: Base-Base interactions energy: -436.108 where: short stacking energy: -167.737 Base-Backbone interact. energy: -0.001 local terms energy: -160.673771 where: bonds (distance) C4'-P energy: -28.150 bonds (distance) P-C4' energy: -27.012 flat angles C4'-P-C4' energy: -29.671 flat angles P-C4'-P energy: -24.667 tors. eta vs tors. theta energy: -51.174 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: 5 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -587.746691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.746691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.866482 (E_RNA) where: Base-Base interactions energy: -424.459 where: short stacking energy: -156.263 Base-Backbone interact. energy: -0.001 local terms energy: -163.407104 where: bonds (distance) C4'-P energy: -27.451 bonds (distance) P-C4' energy: -26.197 flat angles C4'-P-C4' energy: -34.565 flat angles P-C4'-P energy: -23.650 tors. eta vs tors. theta energy: -51.543 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: 7 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -571.258075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.258075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.461957 (E_RNA) where: Base-Base interactions energy: -418.418 where: short stacking energy: -155.903 Base-Backbone interact. energy: -0.002 local terms energy: -153.042238 where: bonds (distance) C4'-P energy: -26.063 bonds (distance) P-C4' energy: -26.373 flat angles C4'-P-C4' energy: -28.964 flat angles P-C4'-P energy: -22.325 tors. eta vs tors. theta energy: -49.317 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: 4, replica: 2 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -571.325304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.325304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.598656 (E_RNA) where: Base-Base interactions energy: -406.853 where: short stacking energy: -155.228 Base-Backbone interact. energy: -0.007 local terms energy: -166.355429 where: bonds (distance) C4'-P energy: -27.659 bonds (distance) P-C4' energy: -33.732 flat angles C4'-P-C4' energy: -31.693 flat angles P-C4'-P energy: -22.765 tors. eta vs tors. theta energy: -50.505 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.616 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -564.528788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.528788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.792508 (E_RNA) where: Base-Base interactions energy: -409.847 where: short stacking energy: -157.026 Base-Backbone interact. energy: -0.000 local terms energy: -154.945763 where: bonds (distance) C4'-P energy: -26.019 bonds (distance) P-C4' energy: -27.055 flat angles C4'-P-C4' energy: -31.242 flat angles P-C4'-P energy: -20.671 tors. eta vs tors. theta energy: -49.959 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -555.887855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.887855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.051342 (E_RNA) where: Base-Base interactions energy: -409.991 where: short stacking energy: -155.244 Base-Backbone interact. energy: -0.021 local terms energy: -146.967370 where: bonds (distance) C4'-P energy: -13.660 bonds (distance) P-C4' energy: -31.972 flat angles C4'-P-C4' energy: -31.193 flat angles P-C4'-P energy: -21.494 tors. eta vs tors. theta energy: -48.649 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.928 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -566.623373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.623373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.003253 (E_RNA) where: Base-Base interactions energy: -418.508 where: short stacking energy: -162.732 Base-Backbone interact. energy: -0.034 local terms energy: -148.634944 where: bonds (distance) C4'-P energy: -20.389 bonds (distance) P-C4' energy: -24.877 flat angles C4'-P-C4' energy: -29.243 flat angles P-C4'-P energy: -25.407 tors. eta vs tors. theta energy: -48.719 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -521.602817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.602817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.451423 (E_RNA) where: Base-Base interactions energy: -387.334 where: short stacking energy: -147.814 Base-Backbone interact. energy: 0.228 local terms energy: -135.468855 where: bonds (distance) C4'-P energy: -16.573 bonds (distance) P-C4' energy: -20.123 flat angles C4'-P-C4' energy: -31.798 flat angles P-C4'-P energy: -20.096 tors. eta vs tors. theta energy: -46.879 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -519.103376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.103376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.487228 (E_RNA) where: Base-Base interactions energy: -392.148 where: short stacking energy: -150.765 Base-Backbone interact. energy: -0.580 local terms energy: -126.759172 where: bonds (distance) C4'-P energy: -21.879 bonds (distance) P-C4' energy: -23.349 flat angles C4'-P-C4' energy: -22.893 flat angles P-C4'-P energy: -12.251 tors. eta vs tors. theta energy: -46.387 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: 6 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -474.859927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.859927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.927002 (E_RNA) where: Base-Base interactions energy: -351.156 where: short stacking energy: -133.384 Base-Backbone interact. energy: 0.039 local terms energy: -126.810310 where: bonds (distance) C4'-P energy: -20.171 bonds (distance) P-C4' energy: -24.210 flat angles C4'-P-C4' energy: -25.847 flat angles P-C4'-P energy: -18.834 tors. eta vs tors. theta energy: -37.748 Dist. restrs. and SS energy: 3.067 (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: 1 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -592.084146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.084146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.253463 (E_RNA) where: Base-Base interactions energy: -427.548 where: short stacking energy: -157.280 Base-Backbone interact. energy: -0.001 local terms energy: -164.704730 where: bonds (distance) C4'-P energy: -27.066 bonds (distance) P-C4' energy: -28.794 flat angles C4'-P-C4' energy: -32.193 flat angles P-C4'-P energy: -26.295 tors. eta vs tors. theta energy: -50.357 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -590.869694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.869694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.935249 (E_RNA) where: Base-Base interactions energy: -428.120 where: short stacking energy: -159.760 Base-Backbone interact. energy: -0.001 local terms energy: -162.815101 where: bonds (distance) C4'-P energy: -27.824 bonds (distance) P-C4' energy: -28.464 flat angles C4'-P-C4' energy: -31.544 flat angles P-C4'-P energy: -24.598 tors. eta vs tors. theta energy: -50.385 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -576.077773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.077773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.221742 (E_RNA) where: Base-Base interactions energy: -421.486 where: short stacking energy: -158.664 Base-Backbone interact. energy: -0.000 local terms energy: -154.984833 where: bonds (distance) C4'-P energy: -28.718 bonds (distance) P-C4' energy: -17.946 flat angles C4'-P-C4' energy: -32.993 flat angles P-C4'-P energy: -25.683 tors. eta vs tors. theta energy: -49.645 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -573.889095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.889095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.382276 (E_RNA) where: Base-Base interactions energy: -416.211 where: short stacking energy: -163.346 Base-Backbone interact. energy: -0.001 local terms energy: -158.171210 where: bonds (distance) C4'-P energy: -25.544 bonds (distance) P-C4' energy: -26.391 flat angles C4'-P-C4' energy: -34.121 flat angles P-C4'-P energy: -22.993 tors. eta vs tors. theta energy: -49.123 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -560.376175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.376175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.565337 (E_RNA) where: Base-Base interactions energy: -416.593 where: short stacking energy: -160.534 Base-Backbone interact. energy: 0.919 local terms energy: -144.891883 where: bonds (distance) C4'-P energy: -24.095 bonds (distance) P-C4' energy: -16.698 flat angles C4'-P-C4' energy: -33.998 flat angles P-C4'-P energy: -21.091 tors. eta vs tors. theta energy: -49.009 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -556.648685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.648685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.223005 (E_RNA) where: Base-Base interactions energy: -407.807 where: short stacking energy: -156.893 Base-Backbone interact. energy: -0.091 local terms energy: -149.468730 where: bonds (distance) C4'-P energy: -26.600 bonds (distance) P-C4' energy: -24.345 flat angles C4'-P-C4' energy: -29.004 flat angles P-C4'-P energy: -20.941 tors. eta vs tors. theta energy: -48.578 Dist. restrs. and SS energy: 0.574 (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: 9 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -543.080501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.080501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.361889 (E_RNA) where: Base-Base interactions energy: -396.864 where: short stacking energy: -147.374 Base-Backbone interact. energy: 1.321 local terms energy: -148.850077 where: bonds (distance) C4'-P energy: -22.341 bonds (distance) P-C4' energy: -30.199 flat angles C4'-P-C4' energy: -26.743 flat angles P-C4'-P energy: -22.243 tors. eta vs tors. theta energy: -47.324 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.031 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -537.573002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.573002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.185000 (E_RNA) where: Base-Base interactions energy: -392.938 where: short stacking energy: -148.651 Base-Backbone interact. energy: -0.005 local terms energy: -146.640830 where: bonds (distance) C4'-P energy: -27.743 bonds (distance) P-C4' energy: -28.043 flat angles C4'-P-C4' energy: -26.362 flat angles P-C4'-P energy: -22.987 tors. eta vs tors. theta energy: -41.506 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.399 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -528.915511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.915511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.587107 (E_RNA) where: Base-Base interactions energy: -389.081 where: short stacking energy: -147.577 Base-Backbone interact. energy: -0.133 local terms energy: -140.373292 where: bonds (distance) C4'-P energy: -23.973 bonds (distance) P-C4' energy: -23.223 flat angles C4'-P-C4' energy: -24.129 flat angles P-C4'-P energy: -23.016 tors. eta vs tors. theta energy: -46.033 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -464.679869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.679869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.118143 (E_RNA) where: Base-Base interactions energy: -339.434 where: short stacking energy: -122.873 Base-Backbone interact. energy: -0.143 local terms energy: -129.690651 where: bonds (distance) C4'-P energy: -23.518 bonds (distance) P-C4' energy: -24.558 flat angles C4'-P-C4' energy: -26.419 flat angles P-C4'-P energy: -17.836 tors. eta vs tors. theta energy: -37.360 Dist. restrs. and SS energy: 3.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.149 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -592.763861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.763861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.001205 (E_RNA) where: Base-Base interactions energy: -430.236 where: short stacking energy: -164.536 Base-Backbone interact. energy: -0.004 local terms energy: -162.761559 where: bonds (distance) C4'-P energy: -26.308 bonds (distance) P-C4' energy: -29.071 flat angles C4'-P-C4' energy: -33.230 flat angles P-C4'-P energy: -23.429 tors. eta vs tors. theta energy: -50.724 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: 5 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -589.322295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.322295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.596011 (E_RNA) where: Base-Base interactions energy: -426.595 where: short stacking energy: -168.290 Base-Backbone interact. energy: -0.041 local terms energy: -162.959963 where: bonds (distance) C4'-P energy: -25.908 bonds (distance) P-C4' energy: -29.276 flat angles C4'-P-C4' energy: -27.587 flat angles P-C4'-P energy: -27.496 tors. eta vs tors. theta energy: -52.693 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: 452 Temperature: 1.000000 Total energy: -568.826804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.826804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.927396 (E_RNA) where: Base-Base interactions energy: -414.641 where: short stacking energy: -155.563 Base-Backbone interact. energy: 0.392 local terms energy: -154.679291 where: bonds (distance) C4'-P energy: -26.771 bonds (distance) P-C4' energy: -25.141 flat angles C4'-P-C4' energy: -31.145 flat angles P-C4'-P energy: -21.777 tors. eta vs tors. theta energy: -49.845 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: 7 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -572.396224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.396224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.532487 (E_RNA) where: Base-Base interactions energy: -417.162 where: short stacking energy: -156.259 Base-Backbone interact. energy: -0.002 local terms energy: -155.368457 where: bonds (distance) C4'-P energy: -26.099 bonds (distance) P-C4' energy: -25.790 flat angles C4'-P-C4' energy: -30.978 flat angles P-C4'-P energy: -23.083 tors. eta vs tors. theta energy: -49.418 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: 5, replica: 8 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -572.958536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.958536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.251234 (E_RNA) where: Base-Base interactions energy: -417.731 where: short stacking energy: -156.062 Base-Backbone interact. energy: -0.005 local terms energy: -155.514687 where: bonds (distance) C4'-P energy: -19.627 bonds (distance) P-C4' energy: -31.720 flat angles C4'-P-C4' energy: -30.446 flat angles P-C4'-P energy: -22.958 tors. eta vs tors. theta energy: -50.764 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -557.049960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.049960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.487117 (E_RNA) where: Base-Base interactions energy: -406.778 where: short stacking energy: -155.466 Base-Backbone interact. energy: -0.001 local terms energy: -150.708605 where: bonds (distance) C4'-P energy: -26.277 bonds (distance) P-C4' energy: -25.770 flat angles C4'-P-C4' energy: -30.471 flat angles P-C4'-P energy: -19.159 tors. eta vs tors. theta energy: -49.032 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: 3 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -541.147884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.147884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.255745 (E_RNA) where: Base-Base interactions energy: -396.417 where: short stacking energy: -145.342 Base-Backbone interact. energy: -0.442 local terms energy: -144.397072 where: bonds (distance) C4'-P energy: -26.135 bonds (distance) P-C4' energy: -25.368 flat angles C4'-P-C4' energy: -27.060 flat angles P-C4'-P energy: -19.370 tors. eta vs tors. theta energy: -46.464 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -533.066520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.066520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.407981 (E_RNA) where: Base-Base interactions energy: -397.871 where: short stacking energy: -147.432 Base-Backbone interact. energy: -0.011 local terms energy: -140.357265 where: bonds (distance) C4'-P energy: -26.500 bonds (distance) P-C4' energy: -19.363 flat angles C4'-P-C4' energy: -29.788 flat angles P-C4'-P energy: -18.070 tors. eta vs tors. theta energy: -46.636 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.832 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -532.032193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.032193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.536491 (E_RNA) where: Base-Base interactions energy: -389.235 where: short stacking energy: -143.661 Base-Backbone interact. energy: -0.159 local terms energy: -143.142928 where: bonds (distance) C4'-P energy: -22.500 bonds (distance) P-C4' energy: -24.847 flat angles C4'-P-C4' energy: -30.034 flat angles P-C4'-P energy: -18.306 tors. eta vs tors. theta energy: -47.456 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: 6 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -465.801099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.801099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.014621 (E_RNA) where: Base-Base interactions energy: -351.232 where: short stacking energy: -129.212 Base-Backbone interact. energy: -0.009 local terms energy: -117.616444 where: bonds (distance) C4'-P energy: -19.283 bonds (distance) P-C4' energy: -24.640 flat angles C4'-P-C4' energy: -26.207 flat angles P-C4'-P energy: -14.188 tors. eta vs tors. theta energy: -33.298 Dist. restrs. and SS energy: 2.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.844 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -603.616120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.616120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.645702 (E_RNA) where: Base-Base interactions energy: -430.349 where: short stacking energy: -166.031 Base-Backbone interact. energy: -0.002 local terms energy: -173.294929 where: bonds (distance) C4'-P energy: -31.419 bonds (distance) P-C4' energy: -28.916 flat angles C4'-P-C4' energy: -35.540 flat angles P-C4'-P energy: -25.689 tors. eta vs tors. theta energy: -51.731 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: 5 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -582.391025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.391025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.723639 (E_RNA) where: Base-Base interactions energy: -415.728 where: short stacking energy: -159.336 Base-Backbone interact. energy: -0.241 local terms energy: -166.754784 where: bonds (distance) C4'-P energy: -29.128 bonds (distance) P-C4' energy: -30.480 flat angles C4'-P-C4' energy: -31.317 flat angles P-C4'-P energy: -25.581 tors. eta vs tors. theta energy: -50.249 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: 10 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -572.685105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.685105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.182158 (E_RNA) where: Base-Base interactions energy: -417.327 where: short stacking energy: -160.111 Base-Backbone interact. energy: -0.002 local terms energy: -155.852901 where: bonds (distance) C4'-P energy: -25.338 bonds (distance) P-C4' energy: -26.919 flat angles C4'-P-C4' energy: -31.758 flat angles P-C4'-P energy: -20.954 tors. eta vs tors. theta energy: -50.885 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: 8 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -567.135707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.135707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.673360 (E_RNA) where: Base-Base interactions energy: -408.176 where: short stacking energy: -161.254 Base-Backbone interact. energy: -0.000 local terms energy: -159.497005 where: bonds (distance) C4'-P energy: -31.162 bonds (distance) P-C4' energy: -20.134 flat angles C4'-P-C4' energy: -31.770 flat angles P-C4'-P energy: -26.848 tors. eta vs tors. theta energy: -49.584 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -560.570984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.570984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.749253 (E_RNA) where: Base-Base interactions energy: -414.313 where: short stacking energy: -159.900 Base-Backbone interact. energy: -0.084 local terms energy: -146.351658 where: bonds (distance) C4'-P energy: -19.010 bonds (distance) P-C4' energy: -23.320 flat angles C4'-P-C4' energy: -34.123 flat angles P-C4'-P energy: -22.650 tors. eta vs tors. theta energy: -47.249 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: 3 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -546.766861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.766861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.103688 (E_RNA) where: Base-Base interactions energy: -411.040 where: short stacking energy: -150.554 Base-Backbone interact. energy: -0.003 local terms energy: -136.231663 where: bonds (distance) C4'-P energy: -17.589 bonds (distance) P-C4' energy: -20.294 flat angles C4'-P-C4' energy: -25.444 flat angles P-C4'-P energy: -24.588 tors. eta vs tors. theta energy: -48.317 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -561.277003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.277003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.917598 (E_RNA) where: Base-Base interactions energy: -402.515 where: short stacking energy: -154.612 Base-Backbone interact. energy: -0.247 local terms energy: -159.729112 where: bonds (distance) C4'-P energy: -24.420 bonds (distance) P-C4' energy: -30.243 flat angles C4'-P-C4' energy: -30.110 flat angles P-C4'-P energy: -25.236 tors. eta vs tors. theta energy: -49.720 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.574 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -531.615976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.615976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.887447 (E_RNA) where: Base-Base interactions energy: -393.574 where: short stacking energy: -148.827 Base-Backbone interact. energy: -0.241 local terms energy: -138.072388 where: bonds (distance) C4'-P energy: -28.471 bonds (distance) P-C4' energy: -12.071 flat angles C4'-P-C4' energy: -26.631 flat angles P-C4'-P energy: -21.432 tors. eta vs tors. theta energy: -49.467 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -544.444038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.444038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.639467 (E_RNA) where: Base-Base interactions energy: -401.935 where: short stacking energy: -153.585 Base-Backbone interact. energy: -0.004 local terms energy: -145.737452 where: bonds (distance) C4'-P energy: -21.481 bonds (distance) P-C4' energy: -22.999 flat angles C4'-P-C4' energy: -31.556 flat angles P-C4'-P energy: -21.874 tors. eta vs tors. theta energy: -47.827 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.037 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -459.498366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.498366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.108112 (E_RNA) where: Base-Base interactions energy: -334.155 where: short stacking energy: -119.567 Base-Backbone interact. energy: -0.991 local terms energy: -133.059504 where: bonds (distance) C4'-P energy: -26.561 bonds (distance) P-C4' energy: -32.844 flat angles C4'-P-C4' energy: -21.513 flat angles P-C4'-P energy: -16.092 tors. eta vs tors. theta energy: -36.049 Dist. restrs. and SS energy: 8.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -587.131343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.131343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.133414 (E_RNA) where: Base-Base interactions energy: -421.749 where: short stacking energy: -160.450 Base-Backbone interact. energy: -0.413 local terms energy: -165.971665 where: bonds (distance) C4'-P energy: -30.916 bonds (distance) P-C4' energy: -36.885 flat angles C4'-P-C4' energy: -27.656 flat angles P-C4'-P energy: -23.173 tors. eta vs tors. theta energy: -47.340 Dist. restrs. and SS energy: 1.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -582.651023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.651023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.942380 (E_RNA) where: Base-Base interactions energy: -425.540 where: short stacking energy: -159.323 Base-Backbone interact. energy: -0.001 local terms energy: -157.782663 where: bonds (distance) C4'-P energy: -29.972 bonds (distance) P-C4' energy: -24.872 flat angles C4'-P-C4' energy: -29.313 flat angles P-C4'-P energy: -25.871 tors. eta vs tors. theta energy: -47.754 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.381 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -578.212494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.212494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.373284 (E_RNA) where: Base-Base interactions energy: -424.622 where: short stacking energy: -160.851 Base-Backbone interact. energy: -0.019 local terms energy: -153.731835 where: bonds (distance) C4'-P energy: -22.513 bonds (distance) P-C4' energy: -28.081 flat angles C4'-P-C4' energy: -31.586 flat angles P-C4'-P energy: -21.360 tors. eta vs tors. theta energy: -50.192 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: 10 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -575.624984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.624984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.940872 (E_RNA) where: Base-Base interactions energy: -418.059 where: short stacking energy: -159.073 Base-Backbone interact. energy: -0.008 local terms energy: -157.874455 where: bonds (distance) C4'-P energy: -23.548 bonds (distance) P-C4' energy: -30.891 flat angles C4'-P-C4' energy: -28.722 flat angles P-C4'-P energy: -25.134 tors. eta vs tors. theta energy: -49.579 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -563.746438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.746438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.310957 (E_RNA) where: Base-Base interactions energy: -414.978 where: short stacking energy: -157.841 Base-Backbone interact. energy: -0.001 local terms energy: -149.331942 where: bonds (distance) C4'-P energy: -28.502 bonds (distance) P-C4' energy: -15.979 flat angles C4'-P-C4' energy: -32.653 flat angles P-C4'-P energy: -25.192 tors. eta vs tors. theta energy: -47.006 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: 6, replica: 3 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -546.291616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.291616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.484218 (E_RNA) where: Base-Base interactions energy: -397.840 where: short stacking energy: -144.819 Base-Backbone interact. energy: -0.008 local terms energy: -148.635918 where: bonds (distance) C4'-P energy: -29.869 bonds (distance) P-C4' energy: -23.403 flat angles C4'-P-C4' energy: -26.702 flat angles P-C4'-P energy: -21.354 tors. eta vs tors. theta energy: -47.308 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: 4 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -541.059161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.059161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.354430 (E_RNA) where: Base-Base interactions energy: -388.976 where: short stacking energy: -149.829 Base-Backbone interact. energy: -0.027 local terms energy: -152.350961 where: bonds (distance) C4'-P energy: -29.216 bonds (distance) P-C4' energy: -28.077 flat angles C4'-P-C4' energy: -25.781 flat angles P-C4'-P energy: -20.414 tors. eta vs tors. theta energy: -48.864 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: 8, replica: 2 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -544.235273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.235273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.775587 (E_RNA) where: Base-Base interactions energy: -396.045 where: short stacking energy: -150.478 Base-Backbone interact. energy: -0.001 local terms energy: -149.878300 where: bonds (distance) C4'-P energy: -23.965 bonds (distance) P-C4' energy: -25.058 flat angles C4'-P-C4' energy: -30.696 flat angles P-C4'-P energy: -21.888 tors. eta vs tors. theta energy: -48.271 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.149 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -543.197434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.197434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.620447 (E_RNA) where: Base-Base interactions energy: -393.251 where: short stacking energy: -150.382 Base-Backbone interact. energy: -0.001 local terms energy: -150.369178 where: bonds (distance) C4'-P energy: -28.150 bonds (distance) P-C4' energy: -23.715 flat angles C4'-P-C4' energy: -29.334 flat angles P-C4'-P energy: -18.601 tors. eta vs tors. theta energy: -50.570 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -483.014996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.014996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.551799 (E_RNA) where: Base-Base interactions energy: -354.341 where: short stacking energy: -134.157 Base-Backbone interact. energy: 0.209 local terms energy: -133.419178 where: bonds (distance) C4'-P energy: -23.172 bonds (distance) P-C4' energy: -29.191 flat angles C4'-P-C4' energy: -28.306 flat angles P-C4'-P energy: -16.098 tors. eta vs tors. theta energy: -36.653 Dist. restrs. and SS energy: 4.537 (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: 455 Temperature: 0.900000 Total energy: -584.366040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.366040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.456879 (E_RNA) where: Base-Base interactions energy: -421.623 where: short stacking energy: -157.427 Base-Backbone interact. energy: -0.007 local terms energy: -162.827138 where: bonds (distance) C4'-P energy: -21.465 bonds (distance) P-C4' energy: -29.839 flat angles C4'-P-C4' energy: -35.592 flat angles P-C4'-P energy: -24.260 tors. eta vs tors. theta energy: -51.670 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: 8 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -581.417869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.417869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.071023 (E_RNA) where: Base-Base interactions energy: -421.126 where: short stacking energy: -163.329 Base-Backbone interact. energy: -0.005 local terms energy: -161.516900 where: bonds (distance) C4'-P energy: -25.920 bonds (distance) P-C4' energy: -30.426 flat angles C4'-P-C4' energy: -32.810 flat angles P-C4'-P energy: -21.564 tors. eta vs tors. theta energy: -50.796 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.576 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -575.976941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.976941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.115342 (E_RNA) where: Base-Base interactions energy: -422.293 where: short stacking energy: -161.891 Base-Backbone interact. energy: -0.001 local terms energy: -153.820846 where: bonds (distance) C4'-P energy: -28.123 bonds (distance) P-C4' energy: -24.347 flat angles C4'-P-C4' energy: -28.279 flat angles P-C4'-P energy: -20.933 tors. eta vs tors. theta energy: -52.139 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: 7 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -565.146868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.146868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.505653 (E_RNA) where: Base-Base interactions energy: -417.060 where: short stacking energy: -155.153 Base-Backbone interact. energy: -0.639 local terms energy: -148.012126 where: bonds (distance) C4'-P energy: -18.775 bonds (distance) P-C4' energy: -27.331 flat angles C4'-P-C4' energy: -28.670 flat angles P-C4'-P energy: -24.614 tors. eta vs tors. theta energy: -48.622 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -561.807055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.807055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.323279 (E_RNA) where: Base-Base interactions energy: -398.221 where: short stacking energy: -144.785 Base-Backbone interact. energy: -0.003 local terms energy: -164.099053 where: bonds (distance) C4'-P energy: -29.745 bonds (distance) P-C4' energy: -30.496 flat angles C4'-P-C4' energy: -29.640 flat angles P-C4'-P energy: -26.969 tors. eta vs tors. theta energy: -47.250 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: 6, replica: 4 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -552.827537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.827537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.562176 (E_RNA) where: Base-Base interactions energy: -407.668 where: short stacking energy: -159.119 Base-Backbone interact. energy: -0.005 local terms energy: -145.889134 where: bonds (distance) C4'-P energy: -21.043 bonds (distance) P-C4' energy: -25.091 flat angles C4'-P-C4' energy: -28.584 flat angles P-C4'-P energy: -22.553 tors. eta vs tors. theta energy: -48.617 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: 7, replica: 3 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -551.700254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.700254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.869192 (E_RNA) where: Base-Base interactions energy: -408.206 where: short stacking energy: -154.303 Base-Backbone interact. energy: -0.011 local terms energy: -143.942480 where: bonds (distance) C4'-P energy: -15.939 bonds (distance) P-C4' energy: -26.428 flat angles C4'-P-C4' energy: -27.106 flat angles P-C4'-P energy: -24.691 tors. eta vs tors. theta energy: -49.777 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.290 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -541.676159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.676159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.224295 (E_RNA) where: Base-Base interactions energy: -396.833 where: short stacking energy: -147.343 Base-Backbone interact. energy: -0.004 local terms energy: -147.727070 where: bonds (distance) C4'-P energy: -25.189 bonds (distance) P-C4' energy: -24.207 flat angles C4'-P-C4' energy: -30.218 flat angles P-C4'-P energy: -22.180 tors. eta vs tors. theta energy: -45.933 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.339 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -526.809329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.809329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.223421 (E_RNA) where: Base-Base interactions energy: -384.340 where: short stacking energy: -139.903 Base-Backbone interact. energy: -0.003 local terms energy: -143.509855 where: bonds (distance) C4'-P energy: -19.636 bonds (distance) P-C4' energy: -25.464 flat angles C4'-P-C4' energy: -24.857 flat angles P-C4'-P energy: -24.682 tors. eta vs tors. theta energy: -48.871 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.630 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -463.501641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.501641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.149144 (E_RNA) where: Base-Base interactions energy: -341.500 where: short stacking energy: -133.546 Base-Backbone interact. energy: -1.283 local terms energy: -125.365987 where: bonds (distance) C4'-P energy: -22.873 bonds (distance) P-C4' energy: -14.535 flat angles C4'-P-C4' energy: -28.875 flat angles P-C4'-P energy: -18.615 tors. eta vs tors. theta energy: -40.469 Dist. restrs. and SS energy: 4.648 (S_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: -593.893115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.893115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.257777 (E_RNA) where: Base-Base interactions energy: -431.294 where: short stacking energy: -169.019 Base-Backbone interact. energy: -0.437 local terms energy: -162.526812 where: bonds (distance) C4'-P energy: -26.334 bonds (distance) P-C4' energy: -28.239 flat angles C4'-P-C4' energy: -31.894 flat angles P-C4'-P energy: -24.853 tors. eta vs tors. theta energy: -51.206 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: 2, replica: 8 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -589.746820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.746820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.466905 (E_RNA) where: Base-Base interactions energy: -423.297 where: short stacking energy: -161.130 Base-Backbone interact. energy: -0.001 local terms energy: -167.169863 where: bonds (distance) C4'-P energy: -29.638 bonds (distance) P-C4' energy: -30.482 flat angles C4'-P-C4' energy: -32.456 flat angles P-C4'-P energy: -23.943 tors. eta vs tors. theta energy: -50.651 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -581.579256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.579256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.738150 (E_RNA) where: Base-Base interactions energy: -424.894 where: short stacking energy: -159.267 Base-Backbone interact. energy: -0.001 local terms energy: -157.342610 where: bonds (distance) C4'-P energy: -20.058 bonds (distance) P-C4' energy: -34.285 flat angles C4'-P-C4' energy: -29.429 flat angles P-C4'-P energy: -23.603 tors. eta vs tors. theta energy: -49.968 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.499 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -569.546472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.546472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.729431 (E_RNA) where: Base-Base interactions energy: -415.076 where: short stacking energy: -154.055 Base-Backbone interact. energy: -0.003 local terms energy: -154.650577 where: bonds (distance) C4'-P energy: -26.479 bonds (distance) P-C4' energy: -28.301 flat angles C4'-P-C4' energy: -27.122 flat angles P-C4'-P energy: -24.124 tors. eta vs tors. theta energy: -48.625 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: 5, replica: 4 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -558.422725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.422725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.635255 (E_RNA) where: Base-Base interactions energy: -410.385 where: short stacking energy: -158.923 Base-Backbone interact. energy: -0.005 local terms energy: -148.245057 where: bonds (distance) C4'-P energy: -26.085 bonds (distance) P-C4' energy: -20.597 flat angles C4'-P-C4' energy: -34.524 flat angles P-C4'-P energy: -16.316 tors. eta vs tors. theta energy: -50.723 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: 10 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -544.575355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.575355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.078448 (E_RNA) where: Base-Base interactions energy: -396.959 where: short stacking energy: -155.312 Base-Backbone interact. energy: -0.001 local terms energy: -148.118311 where: bonds (distance) C4'-P energy: -19.270 bonds (distance) P-C4' energy: -25.755 flat angles C4'-P-C4' energy: -33.079 flat angles P-C4'-P energy: -23.651 tors. eta vs tors. theta energy: -46.364 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -545.057124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.057124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.206567 (E_RNA) where: Base-Base interactions energy: -393.143 where: short stacking energy: -145.379 Base-Backbone interact. energy: -0.002 local terms energy: -152.291321 where: bonds (distance) C4'-P energy: -29.116 bonds (distance) P-C4' energy: -22.593 flat angles C4'-P-C4' energy: -31.382 flat angles P-C4'-P energy: -22.375 tors. eta vs tors. theta energy: -46.825 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -556.584782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.584782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.110912 (E_RNA) where: Base-Base interactions energy: -399.831 where: short stacking energy: -156.502 Base-Backbone interact. energy: -0.003 local terms energy: -158.055910 where: bonds (distance) C4'-P energy: -22.346 bonds (distance) P-C4' energy: -27.306 flat angles C4'-P-C4' energy: -31.650 flat angles P-C4'-P energy: -27.537 tors. eta vs tors. theta energy: -49.217 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.779 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -539.398307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.398307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.837880 (E_RNA) where: Base-Base interactions energy: -392.889 where: short stacking energy: -148.447 Base-Backbone interact. energy: -0.163 local terms energy: -146.785141 where: bonds (distance) C4'-P energy: -27.134 bonds (distance) P-C4' energy: -19.142 flat angles C4'-P-C4' energy: -29.360 flat angles P-C4'-P energy: -23.375 tors. eta vs tors. theta energy: -47.774 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: 10, replica: 6 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -463.530222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.530222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.304447 (E_RNA) where: Base-Base interactions energy: -338.026 where: short stacking energy: -128.901 Base-Backbone interact. energy: 0.027 local terms energy: -128.304771 where: bonds (distance) C4'-P energy: -19.204 bonds (distance) P-C4' energy: -23.958 flat angles C4'-P-C4' energy: -31.458 flat angles P-C4'-P energy: -16.471 tors. eta vs tors. theta energy: -37.213 Dist. restrs. and SS energy: 2.774 (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: 1 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -595.113254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.113254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.581692 (E_RNA) where: Base-Base interactions energy: -430.288 where: short stacking energy: -166.261 Base-Backbone interact. energy: -0.005 local terms energy: -165.288580 where: bonds (distance) C4'-P energy: -30.784 bonds (distance) P-C4' energy: -27.694 flat angles C4'-P-C4' energy: -33.395 flat angles P-C4'-P energy: -23.860 tors. eta vs tors. theta energy: -49.555 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: 2, replica: 8 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -588.984246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.984246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.176664 (E_RNA) where: Base-Base interactions energy: -423.049 where: short stacking energy: -164.605 Base-Backbone interact. energy: -0.002 local terms energy: -169.386809 where: bonds (distance) C4'-P energy: -33.504 bonds (distance) P-C4' energy: -28.638 flat angles C4'-P-C4' energy: -31.776 flat angles P-C4'-P energy: -24.934 tors. eta vs tors. theta energy: -50.535 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.261 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -569.523915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.523915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.355775 (E_RNA) where: Base-Base interactions energy: -413.563 where: short stacking energy: -159.610 Base-Backbone interact. energy: -0.003 local terms energy: -157.305785 where: bonds (distance) C4'-P energy: -23.903 bonds (distance) P-C4' energy: -27.181 flat angles C4'-P-C4' energy: -33.319 flat angles P-C4'-P energy: -23.882 tors. eta vs tors. theta energy: -49.021 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.516 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -575.263264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.263264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.566028 (E_RNA) where: Base-Base interactions energy: -427.349 where: short stacking energy: -163.181 Base-Backbone interact. energy: 1.138 local terms energy: -149.355310 where: bonds (distance) C4'-P energy: -18.598 bonds (distance) P-C4' energy: -24.032 flat angles C4'-P-C4' energy: -32.977 flat angles P-C4'-P energy: -23.429 tors. eta vs tors. theta energy: -50.319 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -564.712097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.712097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.045417 (E_RNA) where: Base-Base interactions energy: -420.059 where: short stacking energy: -163.089 Base-Backbone interact. energy: -0.157 local terms energy: -144.872554 where: bonds (distance) C4'-P energy: -20.161 bonds (distance) P-C4' energy: -22.817 flat angles C4'-P-C4' energy: -31.580 flat angles P-C4'-P energy: -23.084 tors. eta vs tors. theta energy: -47.231 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -556.604709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.604709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.811144 (E_RNA) where: Base-Base interactions energy: -413.749 where: short stacking energy: -157.068 Base-Backbone interact. energy: -0.001 local terms energy: -143.061780 where: bonds (distance) C4'-P energy: -20.109 bonds (distance) P-C4' energy: -23.708 flat angles C4'-P-C4' energy: -28.395 flat angles P-C4'-P energy: -22.265 tors. eta vs tors. theta energy: -48.585 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: 3 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -537.761215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.761215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.056389 (E_RNA) where: Base-Base interactions energy: -398.051 where: short stacking energy: -149.497 Base-Backbone interact. energy: -0.240 local terms energy: -139.889341 where: bonds (distance) C4'-P energy: -12.839 bonds (distance) P-C4' energy: -25.643 flat angles C4'-P-C4' energy: -29.520 flat angles P-C4'-P energy: -25.723 tors. eta vs tors. theta energy: -46.165 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -561.745810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.745810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.931364 (E_RNA) where: Base-Base interactions energy: -408.337 where: short stacking energy: -157.782 Base-Backbone interact. energy: -0.002 local terms energy: -153.923301 where: bonds (distance) C4'-P energy: -19.391 bonds (distance) P-C4' energy: -28.344 flat angles C4'-P-C4' energy: -32.001 flat angles P-C4'-P energy: -25.400 tors. eta vs tors. theta energy: -48.787 Dist. restrs. and SS energy: 0.186 (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: 2 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -538.496593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.496593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.508649 (E_RNA) where: Base-Base interactions energy: -396.273 where: short stacking energy: -153.448 Base-Backbone interact. energy: 3.650 local terms energy: -146.886187 where: bonds (distance) C4'-P energy: -22.117 bonds (distance) P-C4' energy: -26.851 flat angles C4'-P-C4' energy: -28.831 flat angles P-C4'-P energy: -21.852 tors. eta vs tors. theta energy: -47.236 Dist. restrs. and SS energy: 1.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -472.169159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.169159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.175784 (E_RNA) where: Base-Base interactions energy: -342.977 where: short stacking energy: -129.542 Base-Backbone interact. energy: 3.383 local terms energy: -133.581616 where: bonds (distance) C4'-P energy: -12.775 bonds (distance) P-C4' energy: -29.249 flat angles C4'-P-C4' energy: -29.966 flat angles P-C4'-P energy: -21.568 tors. eta vs tors. theta energy: -40.024 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -599.049056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.049056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.273389 (E_RNA) where: Base-Base interactions energy: -427.250 where: short stacking energy: -162.386 Base-Backbone interact. energy: -0.279 local terms energy: -171.743940 where: bonds (distance) C4'-P energy: -26.097 bonds (distance) P-C4' energy: -31.070 flat angles C4'-P-C4' energy: -37.108 flat angles P-C4'-P energy: -26.156 tors. eta vs tors. theta energy: -51.312 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -586.353589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.353589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.563405 (E_RNA) where: Base-Base interactions energy: -429.202 where: short stacking energy: -166.017 Base-Backbone interact. energy: -0.001 local terms energy: -158.285065 where: bonds (distance) C4'-P energy: -26.581 bonds (distance) P-C4' energy: -23.356 flat angles C4'-P-C4' energy: -32.058 flat angles P-C4'-P energy: -26.459 tors. eta vs tors. theta energy: -49.832 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.925 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -584.452946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.452946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.555865 (E_RNA) where: Base-Base interactions energy: -422.656 where: short stacking energy: -160.039 Base-Backbone interact. energy: -0.002 local terms energy: -161.934195 where: bonds (distance) C4'-P energy: -25.934 bonds (distance) P-C4' energy: -28.936 flat angles C4'-P-C4' energy: -32.866 flat angles P-C4'-P energy: -23.592 tors. eta vs tors. theta energy: -50.605 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -580.065041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.065041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.365491 (E_RNA) where: Base-Base interactions energy: -422.958 where: short stacking energy: -161.826 Base-Backbone interact. energy: 0.465 local terms energy: -157.872850 where: bonds (distance) C4'-P energy: -25.152 bonds (distance) P-C4' energy: -30.846 flat angles C4'-P-C4' energy: -32.523 flat angles P-C4'-P energy: -19.758 tors. eta vs tors. theta energy: -49.595 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: 5 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -567.617772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.617772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.256150 (E_RNA) where: Base-Base interactions energy: -411.987 where: short stacking energy: -162.288 Base-Backbone interact. energy: -0.008 local terms energy: -156.261114 where: bonds (distance) C4'-P energy: -25.418 bonds (distance) P-C4' energy: -26.218 flat angles C4'-P-C4' energy: -31.410 flat angles P-C4'-P energy: -23.863 tors. eta vs tors. theta energy: -49.352 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: 6, replica: 10 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -553.455973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.455973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.769514 (E_RNA) where: Base-Base interactions energy: -414.235 where: short stacking energy: -161.681 Base-Backbone interact. energy: 0.170 local terms energy: -139.704081 where: bonds (distance) C4'-P energy: -15.828 bonds (distance) P-C4' energy: -24.526 flat angles C4'-P-C4' energy: -31.363 flat angles P-C4'-P energy: -20.945 tors. eta vs tors. theta energy: -47.042 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -546.913671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.913671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.211140 (E_RNA) where: Base-Base interactions energy: -396.967 where: short stacking energy: -152.499 Base-Backbone interact. energy: -0.715 local terms energy: -150.011280 where: bonds (distance) C4'-P energy: -23.168 bonds (distance) P-C4' energy: -28.167 flat angles C4'-P-C4' energy: -33.223 flat angles P-C4'-P energy: -21.231 tors. eta vs tors. theta energy: -44.222 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.483 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -556.723385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.723385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.044995 (E_RNA) where: Base-Base interactions energy: -409.455 where: short stacking energy: -158.933 Base-Backbone interact. energy: -0.009 local terms energy: -147.581622 where: bonds (distance) C4'-P energy: -22.651 bonds (distance) P-C4' energy: -25.202 flat angles C4'-P-C4' energy: -31.754 flat angles P-C4'-P energy: -21.216 tors. eta vs tors. theta energy: -46.759 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -542.271981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.271981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.975313 (E_RNA) where: Base-Base interactions energy: -391.046 where: short stacking energy: -146.081 Base-Backbone interact. energy: -0.143 local terms energy: -151.786188 where: bonds (distance) C4'-P energy: -28.081 bonds (distance) P-C4' energy: -28.102 flat angles C4'-P-C4' energy: -26.271 flat angles P-C4'-P energy: -22.151 tors. eta vs tors. theta energy: -47.181 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: 6 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -464.381779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.381779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.421857 (E_RNA) where: Base-Base interactions energy: -346.370 where: short stacking energy: -126.471 Base-Backbone interact. energy: 0.798 local terms energy: -120.850272 where: bonds (distance) C4'-P energy: -25.605 bonds (distance) P-C4' energy: -21.010 flat angles C4'-P-C4' energy: -24.294 flat angles P-C4'-P energy: -14.607 tors. eta vs tors. theta energy: -35.334 Dist. restrs. and SS energy: 2.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -597.743552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.743552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.400191 (E_RNA) where: Base-Base interactions energy: -435.800 where: short stacking energy: -169.828 Base-Backbone interact. energy: -0.007 local terms energy: -162.593591 where: bonds (distance) C4'-P energy: -29.158 bonds (distance) P-C4' energy: -24.768 flat angles C4'-P-C4' energy: -34.974 flat angles P-C4'-P energy: -22.764 tors. eta vs tors. theta energy: -50.930 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -594.049540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.049540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.285567 (E_RNA) where: Base-Base interactions energy: -434.664 where: short stacking energy: -166.324 Base-Backbone interact. energy: -0.003 local terms energy: -160.873154 where: bonds (distance) C4'-P energy: -24.137 bonds (distance) P-C4' energy: -30.421 flat angles C4'-P-C4' energy: -32.798 flat angles P-C4'-P energy: -20.758 tors. eta vs tors. theta energy: -52.759 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.255 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -599.898656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.898656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.683919 (E_RNA) where: Base-Base interactions energy: -428.657 where: short stacking energy: -168.738 Base-Backbone interact. energy: -0.002 local terms energy: -172.025007 where: bonds (distance) C4'-P energy: -27.791 bonds (distance) P-C4' energy: -31.651 flat angles C4'-P-C4' energy: -34.952 flat angles P-C4'-P energy: -26.560 tors. eta vs tors. theta energy: -51.071 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -575.683230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.683230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.898244 (E_RNA) where: Base-Base interactions energy: -419.507 where: short stacking energy: -158.891 Base-Backbone interact. energy: -0.000 local terms energy: -156.391185 where: bonds (distance) C4'-P energy: -24.940 bonds (distance) P-C4' energy: -22.941 flat angles C4'-P-C4' energy: -32.411 flat angles P-C4'-P energy: -26.472 tors. eta vs tors. theta energy: -49.628 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: 5 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -563.235316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.235316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.527892 (E_RNA) where: Base-Base interactions energy: -403.111 where: short stacking energy: -158.148 Base-Backbone interact. energy: -0.003 local terms energy: -160.488341 where: bonds (distance) C4'-P energy: -27.337 bonds (distance) P-C4' energy: -27.679 flat angles C4'-P-C4' energy: -33.655 flat angles P-C4'-P energy: -23.620 tors. eta vs tors. theta energy: -48.197 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -549.483061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.483061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.886482 (E_RNA) where: Base-Base interactions energy: -404.559 where: short stacking energy: -156.277 Base-Backbone interact. energy: -0.284 local terms energy: -145.043147 where: bonds (distance) C4'-P energy: -23.306 bonds (distance) P-C4' energy: -26.406 flat angles C4'-P-C4' energy: -26.035 flat angles P-C4'-P energy: -23.305 tors. eta vs tors. theta energy: -45.991 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: 10 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -540.076204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.076204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.246599 (E_RNA) where: Base-Base interactions energy: -395.870 where: short stacking energy: -143.275 Base-Backbone interact. energy: -0.001 local terms energy: -144.375954 where: bonds (distance) C4'-P energy: -20.977 bonds (distance) P-C4' energy: -27.209 flat angles C4'-P-C4' energy: -25.662 flat angles P-C4'-P energy: -21.541 tors. eta vs tors. theta energy: -48.988 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: 8, replica: 2 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -537.680290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.680290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.846942 (E_RNA) where: Base-Base interactions energy: -391.596 where: short stacking energy: -146.968 Base-Backbone interact. energy: -0.123 local terms energy: -148.637071 where: bonds (distance) C4'-P energy: -27.109 bonds (distance) P-C4' energy: -28.099 flat angles C4'-P-C4' energy: -28.097 flat angles P-C4'-P energy: -16.082 tors. eta vs tors. theta energy: -49.250 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.509 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -543.611999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.611999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.998046 (E_RNA) where: Base-Base interactions energy: -403.412 where: short stacking energy: -159.897 Base-Backbone interact. energy: -0.629 local terms energy: -139.957653 where: bonds (distance) C4'-P energy: -19.210 bonds (distance) P-C4' energy: -23.472 flat angles C4'-P-C4' energy: -30.123 flat angles P-C4'-P energy: -17.611 tors. eta vs tors. theta energy: -49.542 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: 459 Temperature: 1.350000 Total energy: -448.762671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.762671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.777148 (E_RNA) where: Base-Base interactions energy: -337.240 where: short stacking energy: -119.017 Base-Backbone interact. energy: 1.496 local terms energy: -116.032946 where: bonds (distance) C4'-P energy: -22.531 bonds (distance) P-C4' energy: -20.654 flat angles C4'-P-C4' energy: -23.036 flat angles P-C4'-P energy: -11.875 tors. eta vs tors. theta energy: -37.938 Dist. restrs. and SS energy: 3.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -591.750899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.750899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.868633 (E_RNA) where: Base-Base interactions energy: -423.667 where: short stacking energy: -161.411 Base-Backbone interact. energy: -0.042 local terms energy: -168.159072 where: bonds (distance) C4'-P energy: -30.139 bonds (distance) P-C4' energy: -32.534 flat angles C4'-P-C4' energy: -32.805 flat angles P-C4'-P energy: -21.679 tors. eta vs tors. theta energy: -51.002 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: 1 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -587.311767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.311767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.678918 (E_RNA) where: Base-Base interactions energy: -421.647 where: short stacking energy: -162.633 Base-Backbone interact. energy: -0.001 local terms energy: -166.030755 where: bonds (distance) C4'-P energy: -25.783 bonds (distance) P-C4' energy: -32.395 flat angles C4'-P-C4' energy: -32.126 flat angles P-C4'-P energy: -23.924 tors. eta vs tors. theta energy: -51.803 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: 3, replica: 8 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -585.008442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.008442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.045345 (E_RNA) where: Base-Base interactions energy: -421.722 where: short stacking energy: -158.927 Base-Backbone interact. energy: -0.000 local terms energy: -165.201158 where: bonds (distance) C4'-P energy: -29.106 bonds (distance) P-C4' energy: -26.583 flat angles C4'-P-C4' energy: -31.725 flat angles P-C4'-P energy: -25.974 tors. eta vs tors. theta energy: -51.812 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.879 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -562.137148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.137148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.604354 (E_RNA) where: Base-Base interactions energy: -418.760 where: short stacking energy: -162.465 Base-Backbone interact. energy: -0.002 local terms energy: -144.291922 where: bonds (distance) C4'-P energy: -26.826 bonds (distance) P-C4' energy: -25.246 flat angles C4'-P-C4' energy: -23.811 flat angles P-C4'-P energy: -20.037 tors. eta vs tors. theta energy: -48.372 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.449 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -570.181564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.181564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.407019 (E_RNA) where: Base-Base interactions energy: -414.001 where: short stacking energy: -157.483 Base-Backbone interact. energy: -0.000 local terms energy: -157.796955 where: bonds (distance) C4'-P energy: -27.079 bonds (distance) P-C4' energy: -28.413 flat angles C4'-P-C4' energy: -29.971 flat angles P-C4'-P energy: -23.904 tors. eta vs tors. theta energy: -48.430 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.391 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -562.000929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.000929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.155370 (E_RNA) where: Base-Base interactions energy: -409.562 where: short stacking energy: -154.728 Base-Backbone interact. energy: -0.001 local terms energy: -153.932450 where: bonds (distance) C4'-P energy: -21.466 bonds (distance) P-C4' energy: -26.853 flat angles C4'-P-C4' energy: -30.248 flat angles P-C4'-P energy: -23.380 tors. eta vs tors. theta energy: -51.986 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.340 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -543.106518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.106518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.418960 (E_RNA) where: Base-Base interactions energy: -384.604 where: short stacking energy: -145.405 Base-Backbone interact. energy: -0.001 local terms energy: -158.814410 where: bonds (distance) C4'-P energy: -30.866 bonds (distance) P-C4' energy: -23.651 flat angles C4'-P-C4' energy: -31.125 flat angles P-C4'-P energy: -21.964 tors. eta vs tors. theta energy: -51.208 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: 2 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -528.190907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.190907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.427421 (E_RNA) where: Base-Base interactions energy: -394.588 where: short stacking energy: -147.856 Base-Backbone interact. energy: 0.512 local terms energy: -134.755495 where: bonds (distance) C4'-P energy: -26.611 bonds (distance) P-C4' energy: -22.530 flat angles C4'-P-C4' energy: -26.081 flat angles P-C4'-P energy: -14.047 tors. eta vs tors. theta energy: -45.487 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.404 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -538.452762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.452762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.092477 (E_RNA) where: Base-Base interactions energy: -398.370 where: short stacking energy: -157.567 Base-Backbone interact. energy: -0.022 local terms energy: -142.856448 where: bonds (distance) C4'-P energy: -19.796 bonds (distance) P-C4' energy: -21.202 flat angles C4'-P-C4' energy: -31.065 flat angles P-C4'-P energy: -21.775 tors. eta vs tors. theta energy: -49.019 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.155 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -451.983077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.983077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.342561 (E_RNA) where: Base-Base interactions energy: -349.562 where: short stacking energy: -126.416 Base-Backbone interact. energy: -0.425 local terms energy: -108.355985 where: bonds (distance) C4'-P energy: -14.968 bonds (distance) P-C4' energy: -21.450 flat angles C4'-P-C4' energy: -23.879 flat angles P-C4'-P energy: -12.276 tors. eta vs tors. theta energy: -35.783 Dist. restrs. and SS energy: 6.359 (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: 7 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -597.213730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.213730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.560058 (E_RNA) where: Base-Base interactions energy: -428.166 where: short stacking energy: -168.388 Base-Backbone interact. energy: -0.001 local terms energy: -169.515271 where: bonds (distance) C4'-P energy: -32.233 bonds (distance) P-C4' energy: -27.361 flat angles C4'-P-C4' energy: -32.274 flat angles P-C4'-P energy: -24.782 tors. eta vs tors. theta energy: -52.866 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -591.082449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.082449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.412344 (E_RNA) where: Base-Base interactions energy: -422.556 where: short stacking energy: -164.598 Base-Backbone interact. energy: -0.001 local terms energy: -169.230298 where: bonds (distance) C4'-P energy: -25.991 bonds (distance) P-C4' energy: -30.773 flat angles C4'-P-C4' energy: -37.162 flat angles P-C4'-P energy: -24.832 tors. eta vs tors. theta energy: -50.472 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.374 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -581.001896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.001896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.208764 (E_RNA) where: Base-Base interactions energy: -425.829 where: short stacking energy: -165.450 Base-Backbone interact. energy: -0.001 local terms energy: -155.379455 where: bonds (distance) C4'-P energy: -27.273 bonds (distance) P-C4' energy: -27.147 flat angles C4'-P-C4' energy: -27.961 flat angles P-C4'-P energy: -20.730 tors. eta vs tors. theta energy: -52.268 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: 3 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -564.697271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.697271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.868757 (E_RNA) where: Base-Base interactions energy: -418.230 where: short stacking energy: -160.559 Base-Backbone interact. energy: -0.001 local terms energy: -146.637269 where: bonds (distance) C4'-P energy: -26.902 bonds (distance) P-C4' energy: -18.194 flat angles C4'-P-C4' energy: -27.601 flat angles P-C4'-P energy: -26.088 tors. eta vs tors. theta energy: -47.853 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: 5, replica: 4 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -553.619408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.619408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.938561 (E_RNA) where: Base-Base interactions energy: -408.835 where: short stacking energy: -155.488 Base-Backbone interact. energy: -0.013 local terms energy: -146.052499 where: bonds (distance) C4'-P energy: -24.244 bonds (distance) P-C4' energy: -23.136 flat angles C4'-P-C4' energy: -27.774 flat angles P-C4'-P energy: -22.645 tors. eta vs tors. theta energy: -48.254 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.962 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -560.185707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.185707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.365994 (E_RNA) where: Base-Base interactions energy: -415.673 where: short stacking energy: -157.956 Base-Backbone interact. energy: -0.001 local terms energy: -144.691536 where: bonds (distance) C4'-P energy: -21.997 bonds (distance) P-C4' energy: -22.772 flat angles C4'-P-C4' energy: -28.361 flat angles P-C4'-P energy: -20.928 tors. eta vs tors. theta energy: -50.634 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: 7, replica: 5 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -557.967421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.967421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.268833 (E_RNA) where: Base-Base interactions energy: -410.410 where: short stacking energy: -148.167 Base-Backbone interact. energy: -0.001 local terms energy: -147.941932 where: bonds (distance) C4'-P energy: -25.343 bonds (distance) P-C4' energy: -30.528 flat angles C4'-P-C4' energy: -28.904 flat angles P-C4'-P energy: -14.397 tors. eta vs tors. theta energy: -48.770 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -533.983890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.983890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.700728 (E_RNA) where: Base-Base interactions energy: -396.315 where: short stacking energy: -146.914 Base-Backbone interact. energy: -0.020 local terms energy: -138.365748 where: bonds (distance) C4'-P energy: -22.841 bonds (distance) P-C4' energy: -21.954 flat angles C4'-P-C4' energy: -25.913 flat angles P-C4'-P energy: -18.987 tors. eta vs tors. theta energy: -48.671 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: 9, replica: 2 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -526.114834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.114834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.464587 (E_RNA) where: Base-Base interactions energy: -399.460 where: short stacking energy: -150.305 Base-Backbone interact. energy: -0.007 local terms energy: -129.722145 where: bonds (distance) C4'-P energy: -16.749 bonds (distance) P-C4' energy: -26.567 flat angles C4'-P-C4' energy: -24.807 flat angles P-C4'-P energy: -15.708 tors. eta vs tors. theta energy: -45.891 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.724 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -464.906595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.906595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.401323 (E_RNA) where: Base-Base interactions energy: -345.552 where: short stacking energy: -131.768 Base-Backbone interact. energy: -1.186 local terms energy: -121.662837 where: bonds (distance) C4'-P energy: -20.175 bonds (distance) P-C4' energy: -26.150 flat angles C4'-P-C4' energy: -23.753 flat angles P-C4'-P energy: -15.568 tors. eta vs tors. theta energy: -36.017 Dist. restrs. and SS energy: 3.495 (S_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: 462 Temperature: 0.900000 Total energy: -593.305605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.305605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.568754 (E_RNA) where: Base-Base interactions energy: -428.018 where: short stacking energy: -161.617 Base-Backbone interact. energy: -0.022 local terms energy: -165.528844 where: bonds (distance) C4'-P energy: -29.182 bonds (distance) P-C4' energy: -27.593 flat angles C4'-P-C4' energy: -33.782 flat angles P-C4'-P energy: -23.732 tors. eta vs tors. theta energy: -51.241 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -588.318620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.318620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.475422 (E_RNA) where: Base-Base interactions energy: -420.063 where: short stacking energy: -162.322 Base-Backbone interact. energy: -0.004 local terms energy: -168.437033 where: bonds (distance) C4'-P energy: -27.654 bonds (distance) P-C4' energy: -30.354 flat angles C4'-P-C4' energy: -34.743 flat angles P-C4'-P energy: -24.452 tors. eta vs tors. theta energy: -51.235 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -580.378948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.378948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.749352 (E_RNA) where: Base-Base interactions energy: -418.606 where: short stacking energy: -159.851 Base-Backbone interact. energy: -0.001 local terms energy: -162.142099 where: bonds (distance) C4'-P energy: -22.426 bonds (distance) P-C4' energy: -30.117 flat angles C4'-P-C4' energy: -33.006 flat angles P-C4'-P energy: -26.806 tors. eta vs tors. theta energy: -49.787 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: 3 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -568.459422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.459422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.913429 (E_RNA) where: Base-Base interactions energy: -410.370 where: short stacking energy: -155.588 Base-Backbone interact. energy: -0.000 local terms energy: -158.542969 where: bonds (distance) C4'-P energy: -27.852 bonds (distance) P-C4' energy: -26.404 flat angles C4'-P-C4' energy: -28.244 flat angles P-C4'-P energy: -24.639 tors. eta vs tors. theta energy: -51.403 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -577.900149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.900149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.017832 (E_RNA) where: Base-Base interactions energy: -417.728 where: short stacking energy: -162.920 Base-Backbone interact. energy: -0.000 local terms energy: -160.289927 where: bonds (distance) C4'-P energy: -24.926 bonds (distance) P-C4' energy: -28.733 flat angles C4'-P-C4' energy: -33.206 flat angles P-C4'-P energy: -23.538 tors. eta vs tors. theta energy: -49.886 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: 462 Temperature: 1.150000 Total energy: -551.371786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.371786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.704502 (E_RNA) where: Base-Base interactions energy: -401.779 where: short stacking energy: -154.417 Base-Backbone interact. energy: -0.007 local terms energy: -150.643938 where: bonds (distance) C4'-P energy: -25.857 bonds (distance) P-C4' energy: -25.801 flat angles C4'-P-C4' energy: -28.351 flat angles P-C4'-P energy: -21.392 tors. eta vs tors. theta energy: -49.244 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.726 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -545.671651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.671651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.791779 (E_RNA) where: Base-Base interactions energy: -401.334 where: short stacking energy: -156.899 Base-Backbone interact. energy: -0.001 local terms energy: -145.457371 where: bonds (distance) C4'-P energy: -23.511 bonds (distance) P-C4' energy: -26.216 flat angles C4'-P-C4' energy: -26.432 flat angles P-C4'-P energy: -20.712 tors. eta vs tors. theta energy: -48.586 Dist. restrs. and SS energy: 1.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -543.790806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.790806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.202098 (E_RNA) where: Base-Base interactions energy: -409.140 where: short stacking energy: -152.891 Base-Backbone interact. energy: -0.044 local terms energy: -136.953423 where: bonds (distance) C4'-P energy: -23.979 bonds (distance) P-C4' energy: -15.695 flat angles C4'-P-C4' energy: -27.647 flat angles P-C4'-P energy: -22.058 tors. eta vs tors. theta energy: -47.574 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.935 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -482.334001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.334001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.528911 (E_RNA) where: Base-Base interactions energy: -349.056 where: short stacking energy: -130.147 Base-Backbone interact. energy: 0.043 local terms energy: -136.515794 where: bonds (distance) C4'-P energy: -23.423 bonds (distance) P-C4' energy: -29.089 flat angles C4'-P-C4' energy: -28.672 flat angles P-C4'-P energy: -17.718 tors. eta vs tors. theta energy: -37.613 Dist. restrs. and SS energy: 3.195 (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: 2 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -514.737353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.737353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.585493 (E_RNA) where: Base-Base interactions energy: -378.752 where: short stacking energy: -142.899 Base-Backbone interact. energy: -0.006 local terms energy: -139.163958 where: bonds (distance) C4'-P energy: -26.685 bonds (distance) P-C4' energy: -25.284 flat angles C4'-P-C4' energy: -23.774 flat angles P-C4'-P energy: -17.250 tors. eta vs tors. theta energy: -46.171 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.336 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -593.628845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.628845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.889438 (E_RNA) where: Base-Base interactions energy: -426.432 where: short stacking energy: -163.991 Base-Backbone interact. energy: 2.037 local terms energy: -169.494258 where: bonds (distance) C4'-P energy: -26.133 bonds (distance) P-C4' energy: -32.065 flat angles C4'-P-C4' energy: -34.152 flat angles P-C4'-P energy: -25.010 tors. eta vs tors. theta energy: -52.134 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: 7 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -583.181988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.181988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.369052 (E_RNA) where: Base-Base interactions energy: -427.977 where: short stacking energy: -164.474 Base-Backbone interact. energy: -0.004 local terms energy: -157.156574 where: bonds (distance) C4'-P energy: -24.387 bonds (distance) P-C4' energy: -28.635 flat angles C4'-P-C4' energy: -29.887 flat angles P-C4'-P energy: -23.102 tors. eta vs tors. theta energy: -51.146 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.769 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -585.238878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.238878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.670850 (E_RNA) where: Base-Base interactions energy: -419.974 where: short stacking energy: -165.199 Base-Backbone interact. energy: -0.122 local terms energy: -165.574567 where: bonds (distance) C4'-P energy: -29.043 bonds (distance) P-C4' energy: -27.663 flat angles C4'-P-C4' energy: -30.909 flat angles P-C4'-P energy: -25.716 tors. eta vs tors. theta energy: -52.243 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: 10 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -578.461519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.461519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.722027 (E_RNA) where: Base-Base interactions energy: -421.002 where: short stacking energy: -163.387 Base-Backbone interact. energy: -0.123 local terms energy: -157.596596 where: bonds (distance) C4'-P energy: -29.462 bonds (distance) P-C4' energy: -26.265 flat angles C4'-P-C4' energy: -29.629 flat angles P-C4'-P energy: -23.853 tors. eta vs tors. theta energy: -48.388 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: 3 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -564.590951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.590951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.949918 (E_RNA) where: Base-Base interactions energy: -419.220 where: short stacking energy: -155.128 Base-Backbone interact. energy: -0.002 local terms energy: -145.728341 where: bonds (distance) C4'-P energy: -23.458 bonds (distance) P-C4' energy: -24.450 flat angles C4'-P-C4' energy: -26.876 flat angles P-C4'-P energy: -22.072 tors. eta vs tors. theta energy: -48.873 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: 4 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -550.827671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.827671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.221044 (E_RNA) where: Base-Base interactions energy: -411.085 where: short stacking energy: -157.236 Base-Backbone interact. energy: -0.293 local terms energy: -139.935864 where: bonds (distance) C4'-P energy: -20.674 bonds (distance) P-C4' energy: -20.608 flat angles C4'-P-C4' energy: -27.444 flat angles P-C4'-P energy: -21.608 tors. eta vs tors. theta energy: -49.602 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -565.193167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.193167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.321523 (E_RNA) where: Base-Base interactions energy: -408.526 where: short stacking energy: -155.891 Base-Backbone interact. energy: -0.003 local terms energy: -156.791998 where: bonds (distance) C4'-P energy: -23.656 bonds (distance) P-C4' energy: -29.321 flat angles C4'-P-C4' energy: -29.741 flat angles P-C4'-P energy: -22.839 tors. eta vs tors. theta energy: -51.234 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: 8, replica: 9 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -543.010973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.010973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.651701 (E_RNA) where: Base-Base interactions energy: -397.547 where: short stacking energy: -152.475 Base-Backbone interact. energy: -0.005 local terms energy: -146.324596 where: bonds (distance) C4'-P energy: -23.387 bonds (distance) P-C4' energy: -23.146 flat angles C4'-P-C4' energy: -29.172 flat angles P-C4'-P energy: -22.997 tors. eta vs tors. theta energy: -47.623 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -485.126311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.126311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.515416 (E_RNA) where: Base-Base interactions energy: -361.794 where: short stacking energy: -130.172 Base-Backbone interact. energy: -0.157 local terms energy: -124.564252 where: bonds (distance) C4'-P energy: -18.194 bonds (distance) P-C4' energy: -26.055 flat angles C4'-P-C4' energy: -18.408 flat angles P-C4'-P energy: -25.476 tors. eta vs tors. theta energy: -36.431 Dist. restrs. and SS energy: 1.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -534.059289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.059289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.322132 (E_RNA) where: Base-Base interactions energy: -394.854 where: short stacking energy: -145.185 Base-Backbone interact. energy: -0.020 local terms energy: -140.176298 where: bonds (distance) C4'-P energy: -20.459 bonds (distance) P-C4' energy: -19.996 flat angles C4'-P-C4' energy: -32.262 flat angles P-C4'-P energy: -20.360 tors. eta vs tors. theta energy: -47.099 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.729 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -592.663659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.663659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.708286 (E_RNA) where: Base-Base interactions energy: -427.669 where: short stacking energy: -165.379 Base-Backbone interact. energy: -0.000 local terms energy: -166.062239 where: bonds (distance) C4'-P energy: -27.435 bonds (distance) P-C4' energy: -28.535 flat angles C4'-P-C4' energy: -35.281 flat angles P-C4'-P energy: -25.429 tors. eta vs tors. theta energy: -49.382 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.023 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -594.937834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.937834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.001513 (E_RNA) where: Base-Base interactions energy: -435.631 where: short stacking energy: -166.118 Base-Backbone interact. energy: -0.003 local terms energy: -160.364323 where: bonds (distance) C4'-P energy: -26.033 bonds (distance) P-C4' energy: -27.720 flat angles C4'-P-C4' energy: -30.856 flat angles P-C4'-P energy: -26.264 tors. eta vs tors. theta energy: -49.491 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.996 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -583.235040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.235040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.483742 (E_RNA) where: Base-Base interactions energy: -415.176 where: short stacking energy: -157.618 Base-Backbone interact. energy: -0.004 local terms energy: -168.303832 where: bonds (distance) C4'-P energy: -25.791 bonds (distance) P-C4' energy: -31.088 flat angles C4'-P-C4' energy: -34.628 flat angles P-C4'-P energy: -24.344 tors. eta vs tors. theta energy: -52.452 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: 10 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -583.217721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.217721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.664967 (E_RNA) where: Base-Base interactions energy: -419.618 where: short stacking energy: -164.511 Base-Backbone interact. energy: -0.002 local terms energy: -164.045340 where: bonds (distance) C4'-P energy: -29.216 bonds (distance) P-C4' energy: -25.405 flat angles C4'-P-C4' energy: -35.070 flat angles P-C4'-P energy: -25.063 tors. eta vs tors. theta energy: -49.291 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: 4 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -563.644905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.644905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.083324 (E_RNA) where: Base-Base interactions energy: -417.848 where: short stacking energy: -158.916 Base-Backbone interact. energy: -0.001 local terms energy: -147.937467 where: bonds (distance) C4'-P energy: -21.919 bonds (distance) P-C4' energy: -29.019 flat angles C4'-P-C4' energy: -28.548 flat angles P-C4'-P energy: -20.628 tors. eta vs tors. theta energy: -47.824 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.703 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -563.989338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.989338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.318114 (E_RNA) where: Base-Base interactions energy: -406.094 where: short stacking energy: -155.123 Base-Backbone interact. energy: -0.002 local terms energy: -158.688999 where: bonds (distance) C4'-P energy: -24.819 bonds (distance) P-C4' energy: -30.964 flat angles C4'-P-C4' energy: -30.251 flat angles P-C4'-P energy: -23.454 tors. eta vs tors. theta energy: -49.201 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.467 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -557.220603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.220603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.455162 (E_RNA) where: Base-Base interactions energy: -406.837 where: short stacking energy: -157.367 Base-Backbone interact. energy: -0.001 local terms energy: -150.617189 where: bonds (distance) C4'-P energy: -26.321 bonds (distance) P-C4' energy: -24.279 flat angles C4'-P-C4' energy: -30.508 flat angles P-C4'-P energy: -21.461 tors. eta vs tors. theta energy: -48.048 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: 5 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -555.882992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.882992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.117996 (E_RNA) where: Base-Base interactions energy: -409.241 where: short stacking energy: -154.543 Base-Backbone interact. energy: -0.021 local terms energy: -146.856079 where: bonds (distance) C4'-P energy: -21.006 bonds (distance) P-C4' energy: -28.484 flat angles C4'-P-C4' energy: -30.375 flat angles P-C4'-P energy: -16.289 tors. eta vs tors. theta energy: -50.702 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -534.173843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.173843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.526449 (E_RNA) where: Base-Base interactions energy: -397.391 where: short stacking energy: -148.108 Base-Backbone interact. energy: -0.022 local terms energy: -137.114109 where: bonds (distance) C4'-P energy: -16.234 bonds (distance) P-C4' energy: -24.450 flat angles C4'-P-C4' energy: -26.204 flat angles P-C4'-P energy: -23.993 tors. eta vs tors. theta energy: -46.234 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: 6 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -474.937974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.937974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.775012 (E_RNA) where: Base-Base interactions energy: -349.256 where: short stacking energy: -123.084 Base-Backbone interact. energy: 1.090 local terms energy: -128.609860 where: bonds (distance) C4'-P energy: -16.897 bonds (distance) P-C4' energy: -29.291 flat angles C4'-P-C4' energy: -29.179 flat angles P-C4'-P energy: -15.278 tors. eta vs tors. theta energy: -37.965 Dist. restrs. and SS energy: 1.837 (S_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: 465 Temperature: 0.900000 Total energy: -601.950920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.950920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.177114 (E_RNA) where: Base-Base interactions energy: -431.034 where: short stacking energy: -164.070 Base-Backbone interact. energy: -0.004 local terms energy: -171.139088 where: bonds (distance) C4'-P energy: -28.709 bonds (distance) P-C4' energy: -30.447 flat angles C4'-P-C4' energy: -32.850 flat angles P-C4'-P energy: -27.669 tors. eta vs tors. theta energy: -51.465 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -581.024964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.024964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.085016 (E_RNA) where: Base-Base interactions energy: -421.813 where: short stacking energy: -158.975 Base-Backbone interact. energy: -0.005 local terms energy: -159.866331 where: bonds (distance) C4'-P energy: -26.860 bonds (distance) P-C4' energy: -28.907 flat angles C4'-P-C4' energy: -29.695 flat angles P-C4'-P energy: -24.958 tors. eta vs tors. theta energy: -49.447 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.599 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -573.019525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.019525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.176682 (E_RNA) where: Base-Base interactions energy: -410.261 where: short stacking energy: -151.991 Base-Backbone interact. energy: -0.059 local terms energy: -162.856427 where: bonds (distance) C4'-P energy: -26.132 bonds (distance) P-C4' energy: -29.507 flat angles C4'-P-C4' energy: -34.055 flat angles P-C4'-P energy: -22.618 tors. eta vs tors. theta energy: -50.545 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: 4 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -570.482555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.482555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.708908 (E_RNA) where: Base-Base interactions energy: -408.041 where: short stacking energy: -155.837 Base-Backbone interact. energy: -0.000 local terms energy: -163.392746 where: bonds (distance) C4'-P energy: -29.336 bonds (distance) P-C4' energy: -32.397 flat angles C4'-P-C4' energy: -29.663 flat angles P-C4'-P energy: -24.007 tors. eta vs tors. theta energy: -47.990 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.725 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -566.290213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.290213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.879758 (E_RNA) where: Base-Base interactions energy: -413.322 where: short stacking energy: -157.778 Base-Backbone interact. energy: -0.003 local terms energy: -153.555001 where: bonds (distance) C4'-P energy: -26.845 bonds (distance) P-C4' energy: -25.373 flat angles C4'-P-C4' energy: -28.066 flat angles P-C4'-P energy: -23.878 tors. eta vs tors. theta energy: -49.394 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: 6, replica: 9 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -570.878856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.878856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.264717 (E_RNA) where: Base-Base interactions energy: -412.596 where: short stacking energy: -157.856 Base-Backbone interact. energy: -0.004 local terms energy: -158.665363 where: bonds (distance) C4'-P energy: -22.707 bonds (distance) P-C4' energy: -26.592 flat angles C4'-P-C4' energy: -33.046 flat angles P-C4'-P energy: -24.656 tors. eta vs tors. theta energy: -51.665 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: 3 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -554.623496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.623496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.909703 (E_RNA) where: Base-Base interactions energy: -403.107 where: short stacking energy: -150.563 Base-Backbone interact. energy: -0.006 local terms energy: -151.796724 where: bonds (distance) C4'-P energy: -25.618 bonds (distance) P-C4' energy: -27.406 flat angles C4'-P-C4' energy: -29.449 flat angles P-C4'-P energy: -21.099 tors. eta vs tors. theta energy: -48.225 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: 8, replica: 5 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -550.586877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.586877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.052086 (E_RNA) where: Base-Base interactions energy: -397.651 where: short stacking energy: -151.284 Base-Backbone interact. energy: -0.007 local terms energy: -153.393346 where: bonds (distance) C4'-P energy: -22.667 bonds (distance) P-C4' energy: -26.964 flat angles C4'-P-C4' energy: -32.251 flat angles P-C4'-P energy: -19.547 tors. eta vs tors. theta energy: -51.964 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: 2 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -530.687096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.687096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.029666 (E_RNA) where: Base-Base interactions energy: -392.017 where: short stacking energy: -145.580 Base-Backbone interact. energy: -0.003 local terms energy: -139.276078 where: bonds (distance) C4'-P energy: -21.966 bonds (distance) P-C4' energy: -20.845 flat angles C4'-P-C4' energy: -26.286 flat angles P-C4'-P energy: -21.834 tors. eta vs tors. theta energy: -48.346 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.266 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -469.680676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.680676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.149365 (E_RNA) where: Base-Base interactions energy: -361.191 where: short stacking energy: -136.255 Base-Backbone interact. energy: 2.379 local terms energy: -114.337819 where: bonds (distance) C4'-P energy: -15.160 bonds (distance) P-C4' energy: -15.491 flat angles C4'-P-C4' energy: -27.591 flat angles P-C4'-P energy: -15.440 tors. eta vs tors. theta energy: -40.655 Dist. restrs. and SS energy: 3.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -595.762842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.762842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.002221 (E_RNA) where: Base-Base interactions energy: -423.634 where: short stacking energy: -160.119 Base-Backbone interact. energy: -0.001 local terms energy: -172.949767 where: bonds (distance) C4'-P energy: -30.401 bonds (distance) P-C4' energy: -29.395 flat angles C4'-P-C4' energy: -35.940 flat angles P-C4'-P energy: -25.701 tors. eta vs tors. theta energy: -51.512 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.583 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -581.369260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.369260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.434914 (E_RNA) where: Base-Base interactions energy: -418.793 where: short stacking energy: -160.136 Base-Backbone interact. energy: -0.076 local terms energy: -162.833314 where: bonds (distance) C4'-P energy: -27.919 bonds (distance) P-C4' energy: -30.628 flat angles C4'-P-C4' energy: -30.493 flat angles P-C4'-P energy: -23.453 tors. eta vs tors. theta energy: -50.340 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.268 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -574.728416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.728416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.031595 (E_RNA) where: Base-Base interactions energy: -417.799 where: short stacking energy: -163.473 Base-Backbone interact. energy: -0.014 local terms energy: -157.998992 where: bonds (distance) C4'-P energy: -26.018 bonds (distance) P-C4' energy: -27.890 flat angles C4'-P-C4' energy: -30.363 flat angles P-C4'-P energy: -22.043 tors. eta vs tors. theta energy: -51.685 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.780 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -566.703979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.703979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.208389 (E_RNA) where: Base-Base interactions energy: -411.116 where: short stacking energy: -158.698 Base-Backbone interact. energy: -0.014 local terms energy: -156.078752 where: bonds (distance) C4'-P energy: -29.591 bonds (distance) P-C4' energy: -26.689 flat angles C4'-P-C4' energy: -29.918 flat angles P-C4'-P energy: -20.788 tors. eta vs tors. theta energy: -49.093 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: 5, replica: 9 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -562.623865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.623865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.843317 (E_RNA) where: Base-Base interactions energy: -410.674 where: short stacking energy: -155.129 Base-Backbone interact. energy: -0.049 local terms energy: -152.120370 where: bonds (distance) C4'-P energy: -22.616 bonds (distance) P-C4' energy: -26.157 flat angles C4'-P-C4' energy: -29.017 flat angles P-C4'-P energy: -23.878 tors. eta vs tors. theta energy: -50.452 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: 10 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -570.824255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.824255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.293485 (E_RNA) where: Base-Base interactions energy: -414.954 where: short stacking energy: -158.010 Base-Backbone interact. energy: -0.002 local terms energy: -156.337250 where: bonds (distance) C4'-P energy: -29.327 bonds (distance) P-C4' energy: -26.891 flat angles C4'-P-C4' energy: -30.409 flat angles P-C4'-P energy: -21.488 tors. eta vs tors. theta energy: -48.223 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: 7, replica: 5 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -561.823384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.823384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.286113 (E_RNA) where: Base-Base interactions energy: -402.380 where: short stacking energy: -153.377 Base-Backbone interact. energy: -0.164 local terms energy: -159.742130 where: bonds (distance) C4'-P energy: -31.332 bonds (distance) P-C4' energy: -26.514 flat angles C4'-P-C4' energy: -30.063 flat angles P-C4'-P energy: -23.938 tors. eta vs tors. theta energy: -47.896 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -547.505631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.505631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.156818 (E_RNA) where: Base-Base interactions energy: -406.008 where: short stacking energy: -153.556 Base-Backbone interact. energy: -0.016 local terms energy: -142.132350 where: bonds (distance) C4'-P energy: -19.502 bonds (distance) P-C4' energy: -19.981 flat angles C4'-P-C4' energy: -27.992 flat angles P-C4'-P energy: -25.185 tors. eta vs tors. theta energy: -49.472 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -534.350152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.350152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.672348 (E_RNA) where: Base-Base interactions energy: -383.030 where: short stacking energy: -141.668 Base-Backbone interact. energy: -0.030 local terms energy: -151.611912 where: bonds (distance) C4'-P energy: -26.550 bonds (distance) P-C4' energy: -26.577 flat angles C4'-P-C4' energy: -29.216 flat angles P-C4'-P energy: -19.849 tors. eta vs tors. theta energy: -49.420 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: 10, replica: 6 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -443.219071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.219071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.812968 (E_RNA) where: Base-Base interactions energy: -332.821 where: short stacking energy: -119.104 Base-Backbone interact. energy: 0.918 local terms energy: -115.755647 where: bonds (distance) C4'-P energy: -16.923 bonds (distance) P-C4' energy: -16.481 flat angles C4'-P-C4' energy: -25.548 flat angles P-C4'-P energy: -16.281 tors. eta vs tors. theta energy: -40.522 Dist. restrs. and SS energy: 2.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.845 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -591.474018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.474018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.698103 (E_RNA) where: Base-Base interactions energy: -427.337 where: short stacking energy: -162.710 Base-Backbone interact. energy: -0.004 local terms energy: -164.357464 where: bonds (distance) C4'-P energy: -27.270 bonds (distance) P-C4' energy: -28.418 flat angles C4'-P-C4' energy: -31.345 flat angles P-C4'-P energy: -26.542 tors. eta vs tors. theta energy: -50.783 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -578.279480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.279480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.492187 (E_RNA) where: Base-Base interactions energy: -417.745 where: short stacking energy: -158.987 Base-Backbone interact. energy: -0.002 local terms energy: -161.884414 where: bonds (distance) C4'-P energy: -26.072 bonds (distance) P-C4' energy: -29.255 flat angles C4'-P-C4' energy: -32.069 flat angles P-C4'-P energy: -23.808 tors. eta vs tors. theta energy: -50.680 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.140 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -569.581786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.581786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.799922 (E_RNA) where: Base-Base interactions energy: -407.623 where: short stacking energy: -152.581 Base-Backbone interact. energy: -0.123 local terms energy: -162.385329 where: bonds (distance) C4'-P energy: -31.030 bonds (distance) P-C4' energy: -29.332 flat angles C4'-P-C4' energy: -30.653 flat angles P-C4'-P energy: -21.195 tors. eta vs tors. theta energy: -50.175 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.331 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -570.569345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.569345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.397543 (E_RNA) where: Base-Base interactions energy: -408.804 where: short stacking energy: -155.016 Base-Backbone interact. energy: -0.016 local terms energy: -162.577500 where: bonds (distance) C4'-P energy: -27.007 bonds (distance) P-C4' energy: -26.547 flat angles C4'-P-C4' energy: -35.010 flat angles P-C4'-P energy: -23.015 tors. eta vs tors. theta energy: -51.000 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: 5, replica: 9 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -569.633987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.633987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.324641 (E_RNA) where: Base-Base interactions energy: -417.554 where: short stacking energy: -161.578 Base-Backbone interact. energy: -0.001 local terms energy: -152.769430 where: bonds (distance) C4'-P energy: -22.946 bonds (distance) P-C4' energy: -23.976 flat angles C4'-P-C4' energy: -27.869 flat angles P-C4'-P energy: -25.750 tors. eta vs tors. theta energy: -52.229 Dist. restrs. and SS energy: 0.691 (S_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: 467 Temperature: 1.150000 Total energy: -555.139000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.139000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.444458 (E_RNA) where: Base-Base interactions energy: -416.996 where: short stacking energy: -153.702 Base-Backbone interact. energy: -0.366 local terms energy: -138.539291 where: bonds (distance) C4'-P energy: -20.647 bonds (distance) P-C4' energy: -17.246 flat angles C4'-P-C4' energy: -32.573 flat angles P-C4'-P energy: -17.032 tors. eta vs tors. theta energy: -51.042 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.456 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -547.840981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.840981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.270676 (E_RNA) where: Base-Base interactions energy: -416.512 where: short stacking energy: -155.118 Base-Backbone interact. energy: -0.001 local terms energy: -131.757494 where: bonds (distance) C4'-P energy: -12.289 bonds (distance) P-C4' energy: -21.005 flat angles C4'-P-C4' energy: -26.541 flat angles P-C4'-P energy: -22.535 tors. eta vs tors. theta energy: -49.387 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: 3 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -558.845654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.845654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.935099 (E_RNA) where: Base-Base interactions energy: -413.998 where: short stacking energy: -159.848 Base-Backbone interact. energy: -0.022 local terms energy: -144.914792 where: bonds (distance) C4'-P energy: -20.634 bonds (distance) P-C4' energy: -22.553 flat angles C4'-P-C4' energy: -31.832 flat angles P-C4'-P energy: -19.257 tors. eta vs tors. theta energy: -50.638 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: 2 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -504.824084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.824084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.331231 (E_RNA) where: Base-Base interactions energy: -375.471 where: short stacking energy: -142.473 Base-Backbone interact. energy: -0.009 local terms energy: -130.804601 where: bonds (distance) C4'-P energy: -26.007 bonds (distance) P-C4' energy: -17.329 flat angles C4'-P-C4' energy: -27.340 flat angles P-C4'-P energy: -16.497 tors. eta vs tors. theta energy: -43.632 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.953 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -463.591313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.591313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.257933 (E_RNA) where: Base-Base interactions energy: -351.496 where: short stacking energy: -126.925 Base-Backbone interact. energy: -0.148 local terms energy: -115.614119 where: bonds (distance) C4'-P energy: -12.567 bonds (distance) P-C4' energy: -21.118 flat angles C4'-P-C4' energy: -25.154 flat angles P-C4'-P energy: -19.782 tors. eta vs tors. theta energy: -36.993 Dist. restrs. and SS energy: 3.667 (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: 8 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -600.088868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.088868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.532969 (E_RNA) where: Base-Base interactions energy: -437.552 where: short stacking energy: -172.012 Base-Backbone interact. energy: -0.004 local terms energy: -162.977231 where: bonds (distance) C4'-P energy: -24.054 bonds (distance) P-C4' energy: -30.155 flat angles C4'-P-C4' energy: -33.879 flat angles P-C4'-P energy: -24.603 tors. eta vs tors. theta energy: -50.285 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: 7 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -588.160528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.160528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.465259 (E_RNA) where: Base-Base interactions energy: -427.730 where: short stacking energy: -163.755 Base-Backbone interact. energy: -0.006 local terms energy: -160.729967 where: bonds (distance) C4'-P energy: -26.869 bonds (distance) P-C4' energy: -26.075 flat angles C4'-P-C4' energy: -33.789 flat angles P-C4'-P energy: -25.129 tors. eta vs tors. theta energy: -48.869 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: 1 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -590.428028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.428028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.732350 (E_RNA) where: Base-Base interactions energy: -426.043 where: short stacking energy: -161.020 Base-Backbone interact. energy: -0.000 local terms energy: -164.688789 where: bonds (distance) C4'-P energy: -25.940 bonds (distance) P-C4' energy: -30.995 flat angles C4'-P-C4' energy: -30.159 flat angles P-C4'-P energy: -26.479 tors. eta vs tors. theta energy: -51.116 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: 4 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -559.044955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.044955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.311213 (E_RNA) where: Base-Base interactions energy: -403.820 where: short stacking energy: -152.509 Base-Backbone interact. energy: -0.347 local terms energy: -155.144367 where: bonds (distance) C4'-P energy: -22.323 bonds (distance) P-C4' energy: -30.694 flat angles C4'-P-C4' energy: -31.677 flat angles P-C4'-P energy: -20.911 tors. eta vs tors. theta energy: -49.540 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: 5, replica: 5 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -556.479370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.479370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.789197 (E_RNA) where: Base-Base interactions energy: -405.660 where: short stacking energy: -153.819 Base-Backbone interact. energy: -0.017 local terms energy: -151.112724 where: bonds (distance) C4'-P energy: -28.624 bonds (distance) P-C4' energy: -28.100 flat angles C4'-P-C4' energy: -26.789 flat angles P-C4'-P energy: -19.150 tors. eta vs tors. theta energy: -48.450 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: 9 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -554.360145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.360145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.507337 (E_RNA) where: Base-Base interactions energy: -412.754 where: short stacking energy: -158.977 Base-Backbone interact. energy: -0.020 local terms energy: -141.733598 where: bonds (distance) C4'-P energy: -20.458 bonds (distance) P-C4' energy: -27.591 flat angles C4'-P-C4' energy: -29.940 flat angles P-C4'-P energy: -15.993 tors. eta vs tors. theta energy: -47.751 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -555.144267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.144267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.609138 (E_RNA) where: Base-Base interactions energy: -405.986 where: short stacking energy: -153.847 Base-Backbone interact. energy: -0.003 local terms energy: -149.620128 where: bonds (distance) C4'-P energy: -21.479 bonds (distance) P-C4' energy: -29.008 flat angles C4'-P-C4' energy: -26.428 flat angles P-C4'-P energy: -22.110 tors. eta vs tors. theta energy: -50.595 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -556.742786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.742786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.121295 (E_RNA) where: Base-Base interactions energy: -407.530 where: short stacking energy: -151.366 Base-Backbone interact. energy: -0.003 local terms energy: -149.588430 where: bonds (distance) C4'-P energy: -24.343 bonds (distance) P-C4' energy: -26.165 flat angles C4'-P-C4' energy: -32.046 flat angles P-C4'-P energy: -17.798 tors. eta vs tors. theta energy: -49.236 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: 2 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -546.742986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.742986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.416647 (E_RNA) where: Base-Base interactions energy: -406.306 where: short stacking energy: -149.287 Base-Backbone interact. energy: 0.932 local terms energy: -142.043192 where: bonds (distance) C4'-P energy: -19.581 bonds (distance) P-C4' energy: -25.723 flat angles C4'-P-C4' energy: -29.072 flat angles P-C4'-P energy: -18.831 tors. eta vs tors. theta energy: -48.837 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: 10, replica: 6 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -463.133756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.133756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.290454 (E_RNA) where: Base-Base interactions energy: -346.509 where: short stacking energy: -123.995 Base-Backbone interact. energy: -0.561 local terms energy: -120.220849 where: bonds (distance) C4'-P energy: -26.550 bonds (distance) P-C4' energy: -19.882 flat angles C4'-P-C4' energy: -24.298 flat angles P-C4'-P energy: -16.045 tors. eta vs tors. theta energy: -33.445 Dist. restrs. and SS energy: 4.157 (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: 8 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -595.076854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.076854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.133733 (E_RNA) where: Base-Base interactions energy: -425.521 where: short stacking energy: -165.479 Base-Backbone interact. energy: -0.005 local terms energy: -169.607744 where: bonds (distance) C4'-P energy: -32.370 bonds (distance) P-C4' energy: -31.344 flat angles C4'-P-C4' energy: -32.413 flat angles P-C4'-P energy: -23.247 tors. eta vs tors. theta energy: -50.234 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: 1 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -575.046240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.046240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.226227 (E_RNA) where: Base-Base interactions energy: -425.815 where: short stacking energy: -164.342 Base-Backbone interact. energy: -0.005 local terms energy: -149.406129 where: bonds (distance) C4'-P energy: -22.650 bonds (distance) P-C4' energy: -26.168 flat angles C4'-P-C4' energy: -30.795 flat angles P-C4'-P energy: -19.789 tors. eta vs tors. theta energy: -50.004 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: 7 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -584.612639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.612639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.785509 (E_RNA) where: Base-Base interactions energy: -419.799 where: short stacking energy: -162.061 Base-Backbone interact. energy: -0.003 local terms energy: -164.983112 where: bonds (distance) C4'-P energy: -30.210 bonds (distance) P-C4' energy: -26.500 flat angles C4'-P-C4' energy: -33.818 flat angles P-C4'-P energy: -21.445 tors. eta vs tors. theta energy: -53.011 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: 4 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -552.975756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.975756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.771947 (E_RNA) where: Base-Base interactions energy: -406.301 where: short stacking energy: -158.022 Base-Backbone interact. energy: -0.026 local terms energy: -147.444878 where: bonds (distance) C4'-P energy: -23.970 bonds (distance) P-C4' energy: -25.858 flat angles C4'-P-C4' energy: -29.749 flat angles P-C4'-P energy: -18.615 tors. eta vs tors. theta energy: -49.254 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: 5, replica: 5 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -562.132354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.132354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.686882 (E_RNA) where: Base-Base interactions energy: -416.019 where: short stacking energy: -160.870 Base-Backbone interact. energy: -0.003 local terms energy: -146.664996 where: bonds (distance) C4'-P energy: -20.112 bonds (distance) P-C4' energy: -21.133 flat angles C4'-P-C4' energy: -33.925 flat angles P-C4'-P energy: -20.407 tors. eta vs tors. theta energy: -51.087 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: 3 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -558.169700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.169700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.282378 (E_RNA) where: Base-Base interactions energy: -406.626 where: short stacking energy: -150.992 Base-Backbone interact. energy: -0.001 local terms energy: -152.277809 where: bonds (distance) C4'-P energy: -25.551 bonds (distance) P-C4' energy: -21.639 flat angles C4'-P-C4' energy: -33.101 flat angles P-C4'-P energy: -22.430 tors. eta vs tors. theta energy: -49.557 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.622 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -542.803456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.803456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.146644 (E_RNA) where: Base-Base interactions energy: -400.239 where: short stacking energy: -152.537 Base-Backbone interact. energy: -0.001 local terms energy: -143.080896 where: bonds (distance) C4'-P energy: -24.095 bonds (distance) P-C4' energy: -23.199 flat angles C4'-P-C4' energy: -24.881 flat angles P-C4'-P energy: -23.012 tors. eta vs tors. theta energy: -47.894 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -549.721204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.721204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.267637 (E_RNA) where: Base-Base interactions energy: -410.523 where: short stacking energy: -159.138 Base-Backbone interact. energy: -0.261 local terms energy: -139.484275 where: bonds (distance) C4'-P energy: -20.916 bonds (distance) P-C4' energy: -15.791 flat angles C4'-P-C4' energy: -31.103 flat angles P-C4'-P energy: -21.537 tors. eta vs tors. theta energy: -50.138 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: 9, replica: 2 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -539.928879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.928879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.277716 (E_RNA) where: Base-Base interactions energy: -389.167 where: short stacking energy: -150.324 Base-Backbone interact. energy: -0.001 local terms energy: -151.109948 where: bonds (distance) C4'-P energy: -23.052 bonds (distance) P-C4' energy: -22.387 flat angles C4'-P-C4' energy: -32.156 flat angles P-C4'-P energy: -23.308 tors. eta vs tors. theta energy: -50.207 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -402.415442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.415442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.665400 (E_RNA) where: Base-Base interactions energy: -290.708 where: short stacking energy: -109.977 Base-Backbone interact. energy: -0.506 local terms energy: -117.452313 where: bonds (distance) C4'-P energy: -20.325 bonds (distance) P-C4' energy: -25.405 flat angles C4'-P-C4' energy: -22.250 flat angles P-C4'-P energy: -16.507 tors. eta vs tors. theta energy: -32.965 Dist. restrs. and SS energy: 6.250 (S_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: 470 Temperature: 0.900000 Total energy: -600.027259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.027259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.147034 (E_RNA) where: Base-Base interactions energy: -424.637 where: short stacking energy: -162.449 Base-Backbone interact. energy: -0.004 local terms energy: -175.505816 where: bonds (distance) C4'-P energy: -30.111 bonds (distance) P-C4' energy: -31.699 flat angles C4'-P-C4' energy: -34.750 flat angles P-C4'-P energy: -27.342 tors. eta vs tors. theta energy: -51.603 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: 1 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -587.453963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.453963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.478756 (E_RNA) where: Base-Base interactions energy: -423.841 where: short stacking energy: -159.428 Base-Backbone interact. energy: -0.005 local terms energy: -163.633069 where: bonds (distance) C4'-P energy: -32.328 bonds (distance) P-C4' energy: -30.037 flat angles C4'-P-C4' energy: -30.575 flat angles P-C4'-P energy: -20.369 tors. eta vs tors. theta energy: -50.324 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -572.138363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.138363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.615696 (E_RNA) where: Base-Base interactions energy: -423.858 where: short stacking energy: -161.000 Base-Backbone interact. energy: -0.002 local terms energy: -148.881358 where: bonds (distance) C4'-P energy: -22.398 bonds (distance) P-C4' energy: -24.045 flat angles C4'-P-C4' energy: -32.393 flat angles P-C4'-P energy: -21.850 tors. eta vs tors. theta energy: -48.197 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -544.061780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.061780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.438803 (E_RNA) where: Base-Base interactions energy: -398.486 where: short stacking energy: -151.418 Base-Backbone interact. energy: -0.006 local terms energy: -145.947118 where: bonds (distance) C4'-P energy: -25.751 bonds (distance) P-C4' energy: -26.060 flat angles C4'-P-C4' energy: -27.397 flat angles P-C4'-P energy: -19.421 tors. eta vs tors. theta energy: -47.319 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -564.535969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.535969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.040276 (E_RNA) where: Base-Base interactions energy: -415.217 where: short stacking energy: -157.255 Base-Backbone interact. energy: -0.001 local terms energy: -149.979203 where: bonds (distance) C4'-P energy: -28.595 bonds (distance) P-C4' energy: -24.367 flat angles C4'-P-C4' energy: -30.095 flat angles P-C4'-P energy: -17.126 tors. eta vs tors. theta energy: -49.797 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -548.285091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.285091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.460445 (E_RNA) where: Base-Base interactions energy: -401.726 where: short stacking energy: -159.967 Base-Backbone interact. energy: -0.030 local terms energy: -146.704439 where: bonds (distance) C4'-P energy: -24.443 bonds (distance) P-C4' energy: -25.540 flat angles C4'-P-C4' energy: -30.231 flat angles P-C4'-P energy: -19.134 tors. eta vs tors. theta energy: -47.356 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -541.816515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.816515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.883217 (E_RNA) where: Base-Base interactions energy: -397.341 where: short stacking energy: -149.448 Base-Backbone interact. energy: -0.125 local terms energy: -144.417127 where: bonds (distance) C4'-P energy: -17.983 bonds (distance) P-C4' energy: -25.087 flat angles C4'-P-C4' energy: -30.803 flat angles P-C4'-P energy: -20.767 tors. eta vs tors. theta energy: -49.777 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: 8, replica: 9 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -535.730998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.730998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.182271 (E_RNA) where: Base-Base interactions energy: -390.754 where: short stacking energy: -146.921 Base-Backbone interact. energy: -0.001 local terms energy: -145.427606 where: bonds (distance) C4'-P energy: -22.931 bonds (distance) P-C4' energy: -23.532 flat angles C4'-P-C4' energy: -31.360 flat angles P-C4'-P energy: -19.314 tors. eta vs tors. theta energy: -48.291 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: 9, replica: 2 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -516.113827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.113827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.330498 (E_RNA) where: Base-Base interactions energy: -384.421 where: short stacking energy: -141.849 Base-Backbone interact. energy: -0.175 local terms energy: -132.061265 where: bonds (distance) C4'-P energy: -24.058 bonds (distance) P-C4' energy: -17.877 flat angles C4'-P-C4' energy: -25.269 flat angles P-C4'-P energy: -21.051 tors. eta vs tors. theta energy: -43.807 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.327 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -417.493718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.493718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.533306 (E_RNA) where: Base-Base interactions energy: -298.063 where: short stacking energy: -105.110 Base-Backbone interact. energy: 0.000 local terms energy: -125.471074 where: bonds (distance) C4'-P energy: -23.978 bonds (distance) P-C4' energy: -28.159 flat angles C4'-P-C4' energy: -25.033 flat angles P-C4'-P energy: -16.908 tors. eta vs tors. theta energy: -31.393 Dist. restrs. and SS energy: 6.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -588.920731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.920731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.970671 (E_RNA) where: Base-Base interactions energy: -428.541 where: short stacking energy: -163.837 Base-Backbone interact. energy: -0.007 local terms energy: -160.422729 where: bonds (distance) C4'-P energy: -22.553 bonds (distance) P-C4' energy: -29.075 flat angles C4'-P-C4' energy: -34.115 flat angles P-C4'-P energy: -23.918 tors. eta vs tors. theta energy: -50.761 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -583.973144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.973144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.078093 (E_RNA) where: Base-Base interactions energy: -424.486 where: short stacking energy: -161.878 Base-Backbone interact. energy: -0.003 local terms energy: -161.682682 where: bonds (distance) C4'-P energy: -26.480 bonds (distance) P-C4' energy: -30.432 flat angles C4'-P-C4' energy: -30.059 flat angles P-C4'-P energy: -24.542 tors. eta vs tors. theta energy: -50.170 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.093 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -590.009718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.009718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.292844 (E_RNA) where: Base-Base interactions energy: -422.226 where: short stacking energy: -168.744 Base-Backbone interact. energy: -0.001 local terms energy: -168.065976 where: bonds (distance) C4'-P energy: -25.597 bonds (distance) P-C4' energy: -35.101 flat angles C4'-P-C4' energy: -33.479 flat angles P-C4'-P energy: -22.349 tors. eta vs tors. theta energy: -51.540 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: 3 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -570.388856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.388856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.469191 (E_RNA) where: Base-Base interactions energy: -421.977 where: short stacking energy: -159.488 Base-Backbone interact. energy: -0.002 local terms energy: -149.944927 where: bonds (distance) C4'-P energy: -28.779 bonds (distance) P-C4' energy: -22.216 flat angles C4'-P-C4' energy: -28.246 flat angles P-C4'-P energy: -20.596 tors. eta vs tors. theta energy: -50.107 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.455 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -550.387440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.387440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.999947 (E_RNA) where: Base-Base interactions energy: -399.900 where: short stacking energy: -158.790 Base-Backbone interact. energy: -0.013 local terms energy: -151.949664 where: bonds (distance) C4'-P energy: -22.240 bonds (distance) P-C4' energy: -26.214 flat angles C4'-P-C4' energy: -29.329 flat angles P-C4'-P energy: -24.381 tors. eta vs tors. theta energy: -49.786 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.863 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -554.430347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.430347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.501896 (E_RNA) where: Base-Base interactions energy: -408.958 where: short stacking energy: -153.863 Base-Backbone interact. energy: -0.008 local terms energy: -145.536182 where: bonds (distance) C4'-P energy: -25.420 bonds (distance) P-C4' energy: -25.180 flat angles C4'-P-C4' energy: -23.316 flat angles P-C4'-P energy: -22.828 tors. eta vs tors. theta energy: -48.792 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: 7, replica: 5 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -547.616997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.616997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.975496 (E_RNA) where: Base-Base interactions energy: -396.626 where: short stacking energy: -152.784 Base-Backbone interact. energy: 0.139 local terms energy: -151.488642 where: bonds (distance) C4'-P energy: -26.186 bonds (distance) P-C4' energy: -22.901 flat angles C4'-P-C4' energy: -32.006 flat angles P-C4'-P energy: -20.023 tors. eta vs tors. theta energy: -50.373 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: 8, replica: 9 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -546.931633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.931633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.113377 (E_RNA) where: Base-Base interactions energy: -398.873 where: short stacking energy: -152.155 Base-Backbone interact. energy: -0.000 local terms energy: -149.047209 where: bonds (distance) C4'-P energy: -26.738 bonds (distance) P-C4' energy: -27.769 flat angles C4'-P-C4' energy: -28.955 flat angles P-C4'-P energy: -16.532 tors. eta vs tors. theta energy: -49.053 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.807 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -500.517951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.517951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.352046 (E_RNA) where: Base-Base interactions energy: -368.729 where: short stacking energy: -140.931 Base-Backbone interact. energy: -0.029 local terms energy: -133.084662 where: bonds (distance) C4'-P energy: -22.901 bonds (distance) P-C4' energy: -15.639 flat angles C4'-P-C4' energy: -26.337 flat angles P-C4'-P energy: -19.994 tors. eta vs tors. theta energy: -48.214 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.490 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -482.266505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.266505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.170362 (E_RNA) where: Base-Base interactions energy: -368.956 where: short stacking energy: -130.031 Base-Backbone interact. energy: -0.172 local terms energy: -116.043146 where: bonds (distance) C4'-P energy: -19.027 bonds (distance) P-C4' energy: -16.529 flat angles C4'-P-C4' energy: -26.274 flat angles P-C4'-P energy: -13.197 tors. eta vs tors. theta energy: -41.016 Dist. restrs. and SS energy: 2.904 (S_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: 472 Temperature: 0.900000 Total energy: -596.361142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.361142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.405766 (E_RNA) where: Base-Base interactions energy: -431.771 where: short stacking energy: -167.560 Base-Backbone interact. energy: -0.002 local terms energy: -164.633187 where: bonds (distance) C4'-P energy: -27.956 bonds (distance) P-C4' energy: -28.821 flat angles C4'-P-C4' energy: -33.001 flat angles P-C4'-P energy: -25.498 tors. eta vs tors. theta energy: -49.357 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: 2, replica: 8 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -578.759802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.759802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.981010 (E_RNA) where: Base-Base interactions energy: -415.858 where: short stacking energy: -155.731 Base-Backbone interact. energy: -0.001 local terms energy: -163.695817 where: bonds (distance) C4'-P energy: -25.682 bonds (distance) P-C4' energy: -26.198 flat angles C4'-P-C4' energy: -34.009 flat angles P-C4'-P energy: -27.360 tors. eta vs tors. theta energy: -50.447 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.574 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -579.320285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.320285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.536436 (E_RNA) where: Base-Base interactions energy: -426.557 where: short stacking energy: -162.936 Base-Backbone interact. energy: -0.165 local terms energy: -155.786995 where: bonds (distance) C4'-P energy: -24.340 bonds (distance) P-C4' energy: -20.564 flat angles C4'-P-C4' energy: -31.447 flat angles P-C4'-P energy: -27.966 tors. eta vs tors. theta energy: -51.470 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.973 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -572.897338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.897338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.193562 (E_RNA) where: Base-Base interactions energy: -412.909 where: short stacking energy: -159.274 Base-Backbone interact. energy: -0.002 local terms energy: -160.282654 where: bonds (distance) C4'-P energy: -24.247 bonds (distance) P-C4' energy: -27.226 flat angles C4'-P-C4' energy: -30.811 flat angles P-C4'-P energy: -27.507 tors. eta vs tors. theta energy: -50.492 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: 10 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -560.027273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.027273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.621443 (E_RNA) where: Base-Base interactions energy: -411.411 where: short stacking energy: -160.706 Base-Backbone interact. energy: -0.002 local terms energy: -149.208325 where: bonds (distance) C4'-P energy: -27.414 bonds (distance) P-C4' energy: -25.336 flat angles C4'-P-C4' energy: -27.918 flat angles P-C4'-P energy: -21.026 tors. eta vs tors. theta energy: -47.514 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: 6, replica: 4 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -556.251156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.251156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.587797 (E_RNA) where: Base-Base interactions energy: -416.800 where: short stacking energy: -156.558 Base-Backbone interact. energy: -0.008 local terms energy: -140.836853 where: bonds (distance) C4'-P energy: -16.766 bonds (distance) P-C4' energy: -21.832 flat angles C4'-P-C4' energy: -32.525 flat angles P-C4'-P energy: -19.704 tors. eta vs tors. theta energy: -50.009 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.057 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -548.736394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.736394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.118815 (E_RNA) where: Base-Base interactions energy: -403.607 where: short stacking energy: -153.644 Base-Backbone interact. energy: 0.625 local terms energy: -146.137258 where: bonds (distance) C4'-P energy: -20.581 bonds (distance) P-C4' energy: -25.920 flat angles C4'-P-C4' energy: -29.067 flat angles P-C4'-P energy: -24.156 tors. eta vs tors. theta energy: -46.413 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: 5 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -540.910582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.910582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.477992 (E_RNA) where: Base-Base interactions energy: -388.183 where: short stacking energy: -148.675 Base-Backbone interact. energy: -0.003 local terms energy: -153.292805 where: bonds (distance) C4'-P energy: -23.044 bonds (distance) P-C4' energy: -30.178 flat angles C4'-P-C4' energy: -31.539 flat angles P-C4'-P energy: -19.452 tors. eta vs tors. theta energy: -49.081 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -534.631942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.631942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.898254 (E_RNA) where: Base-Base interactions energy: -396.469 where: short stacking energy: -149.895 Base-Backbone interact. energy: -0.009 local terms energy: -138.432936 where: bonds (distance) C4'-P energy: -17.973 bonds (distance) P-C4' energy: -18.204 flat angles C4'-P-C4' energy: -28.300 flat angles P-C4'-P energy: -26.249 tors. eta vs tors. theta energy: -47.708 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -493.949189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.949189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.530420 (E_RNA) where: Base-Base interactions energy: -365.284 where: short stacking energy: -134.329 Base-Backbone interact. energy: -0.012 local terms energy: -129.234338 where: bonds (distance) C4'-P energy: -27.398 bonds (distance) P-C4' energy: -24.410 flat angles C4'-P-C4' energy: -24.677 flat angles P-C4'-P energy: -9.960 tors. eta vs tors. theta energy: -42.790 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: 1, replica: 7 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -591.784995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.784995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.981815 (E_RNA) where: Base-Base interactions energy: -430.555 where: short stacking energy: -168.206 Base-Backbone interact. energy: -0.005 local terms energy: -161.422091 where: bonds (distance) C4'-P energy: -26.412 bonds (distance) P-C4' energy: -29.064 flat angles C4'-P-C4' energy: -32.352 flat angles P-C4'-P energy: -25.935 tors. eta vs tors. theta energy: -47.659 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -593.725359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.725359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.934153 (E_RNA) where: Base-Base interactions energy: -430.090 where: short stacking energy: -168.433 Base-Backbone interact. energy: -0.002 local terms energy: -163.842347 where: bonds (distance) C4'-P energy: -26.591 bonds (distance) P-C4' energy: -27.543 flat angles C4'-P-C4' energy: -34.424 flat angles P-C4'-P energy: -23.644 tors. eta vs tors. theta energy: -51.640 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: 8 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -575.799378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.799378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.896786 (E_RNA) where: Base-Base interactions energy: -418.650 where: short stacking energy: -159.608 Base-Backbone interact. energy: -0.001 local terms energy: -157.244978 where: bonds (distance) C4'-P energy: -27.880 bonds (distance) P-C4' energy: -28.660 flat angles C4'-P-C4' energy: -26.908 flat angles P-C4'-P energy: -23.926 tors. eta vs tors. theta energy: -49.871 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: 10 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -576.071404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.071404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.329772 (E_RNA) where: Base-Base interactions energy: -410.442 where: short stacking energy: -156.936 Base-Backbone interact. energy: -0.593 local terms energy: -165.295120 where: bonds (distance) C4'-P energy: -27.513 bonds (distance) P-C4' energy: -28.561 flat angles C4'-P-C4' energy: -30.969 flat angles P-C4'-P energy: -26.304 tors. eta vs tors. theta energy: -51.947 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -564.109382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.109382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.540990 (E_RNA) where: Base-Base interactions energy: -414.914 where: short stacking energy: -157.297 Base-Backbone interact. energy: -0.002 local terms energy: -149.625179 where: bonds (distance) C4'-P energy: -21.539 bonds (distance) P-C4' energy: -25.257 flat angles C4'-P-C4' energy: -31.776 flat angles P-C4'-P energy: -20.481 tors. eta vs tors. theta energy: -50.572 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -561.765299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.765299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.036900 (E_RNA) where: Base-Base interactions energy: -414.230 where: short stacking energy: -156.673 Base-Backbone interact. energy: -0.005 local terms energy: -147.801933 where: bonds (distance) C4'-P energy: -19.839 bonds (distance) P-C4' energy: -25.252 flat angles C4'-P-C4' energy: -30.561 flat angles P-C4'-P energy: -21.362 tors. eta vs tors. theta energy: -50.788 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: 9 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -549.730575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.730575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.079635 (E_RNA) where: Base-Base interactions energy: -408.064 where: short stacking energy: -155.011 Base-Backbone interact. energy: -0.007 local terms energy: -142.297661 where: bonds (distance) C4'-P energy: -24.717 bonds (distance) P-C4' energy: -15.368 flat angles C4'-P-C4' energy: -32.043 flat angles P-C4'-P energy: -19.260 tors. eta vs tors. theta energy: -50.910 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.290 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -544.139895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.139895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.298512 (E_RNA) where: Base-Base interactions energy: -409.036 where: short stacking energy: -151.710 Base-Backbone interact. energy: 0.382 local terms energy: -135.644866 where: bonds (distance) C4'-P energy: -18.537 bonds (distance) P-C4' energy: -19.715 flat angles C4'-P-C4' energy: -32.254 flat angles P-C4'-P energy: -18.836 tors. eta vs tors. theta energy: -46.303 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: 5 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -532.114713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.114713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.367981 (E_RNA) where: Base-Base interactions energy: -397.187 where: short stacking energy: -149.727 Base-Backbone interact. energy: -0.005 local terms energy: -135.176602 where: bonds (distance) C4'-P energy: -16.586 bonds (distance) P-C4' energy: -25.281 flat angles C4'-P-C4' energy: -26.914 flat angles P-C4'-P energy: -18.164 tors. eta vs tors. theta energy: -48.230 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: 6 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -491.705145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.705145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.361233 (E_RNA) where: Base-Base interactions energy: -362.160 where: short stacking energy: -134.698 Base-Backbone interact. energy: -0.468 local terms energy: -129.733024 where: bonds (distance) C4'-P energy: -19.241 bonds (distance) P-C4' energy: -27.696 flat angles C4'-P-C4' energy: -26.935 flat angles P-C4'-P energy: -16.314 tors. eta vs tors. theta energy: -39.547 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: 1, replica: 7 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -594.216067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.216067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.446011 (E_RNA) where: Base-Base interactions energy: -430.355 where: short stacking energy: -162.488 Base-Backbone interact. energy: 0.070 local terms energy: -164.161715 where: bonds (distance) C4'-P energy: -28.848 bonds (distance) P-C4' energy: -30.130 flat angles C4'-P-C4' energy: -33.186 flat angles P-C4'-P energy: -23.117 tors. eta vs tors. theta energy: -48.881 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -588.120283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.120283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.433645 (E_RNA) where: Base-Base interactions energy: -427.809 where: short stacking energy: -166.469 Base-Backbone interact. energy: -0.002 local terms energy: -160.623440 where: bonds (distance) C4'-P energy: -25.693 bonds (distance) P-C4' energy: -30.098 flat angles C4'-P-C4' energy: -31.356 flat angles P-C4'-P energy: -22.479 tors. eta vs tors. theta energy: -50.998 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -578.203347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.203347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.277270 (E_RNA) where: Base-Base interactions energy: -423.269 where: short stacking energy: -160.055 Base-Backbone interact. energy: -0.003 local terms energy: -155.004947 where: bonds (distance) C4'-P energy: -26.433 bonds (distance) P-C4' energy: -27.453 flat angles C4'-P-C4' energy: -27.222 flat angles P-C4'-P energy: -23.368 tors. eta vs tors. theta energy: -50.529 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: 4, replica: 10 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -574.421214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.421214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.561366 (E_RNA) where: Base-Base interactions energy: -420.326 where: short stacking energy: -164.385 Base-Backbone interact. energy: -0.002 local terms energy: -154.232723 where: bonds (distance) C4'-P energy: -22.209 bonds (distance) P-C4' energy: -26.954 flat angles C4'-P-C4' energy: -29.905 flat angles P-C4'-P energy: -24.346 tors. eta vs tors. theta energy: -50.819 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: 1 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -570.147866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.147866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.525151 (E_RNA) where: Base-Base interactions energy: -418.046 where: short stacking energy: -158.157 Base-Backbone interact. energy: -0.191 local terms energy: -152.288019 where: bonds (distance) C4'-P energy: -20.686 bonds (distance) P-C4' energy: -23.202 flat angles C4'-P-C4' energy: -32.623 flat angles P-C4'-P energy: -22.886 tors. eta vs tors. theta energy: -52.890 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -559.056267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.056267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.451061 (E_RNA) where: Base-Base interactions energy: -410.301 where: short stacking energy: -155.367 Base-Backbone interact. energy: -0.004 local terms energy: -149.455098 where: bonds (distance) C4'-P energy: -19.790 bonds (distance) P-C4' energy: -25.421 flat angles C4'-P-C4' energy: -29.423 flat angles P-C4'-P energy: -24.741 tors. eta vs tors. theta energy: -50.080 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -562.609249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.609249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.933219 (E_RNA) where: Base-Base interactions energy: -413.635 where: short stacking energy: -162.614 Base-Backbone interact. energy: -0.240 local terms energy: -149.057749 where: bonds (distance) C4'-P energy: -25.697 bonds (distance) P-C4' energy: -23.479 flat angles C4'-P-C4' energy: -29.131 flat angles P-C4'-P energy: -21.425 tors. eta vs tors. theta energy: -49.326 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: 8, replica: 9 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -553.023808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.023808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.230422 (E_RNA) where: Base-Base interactions energy: -396.786 where: short stacking energy: -144.280 Base-Backbone interact. energy: -0.116 local terms energy: -158.403885 where: bonds (distance) C4'-P energy: -27.402 bonds (distance) P-C4' energy: -28.962 flat angles C4'-P-C4' energy: -32.641 flat angles P-C4'-P energy: -21.917 tors. eta vs tors. theta energy: -47.481 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.076 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -489.113476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.113476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.621510 (E_RNA) where: Base-Base interactions energy: -362.849 where: short stacking energy: -134.094 Base-Backbone interact. energy: -0.051 local terms energy: -126.721634 where: bonds (distance) C4'-P energy: -20.061 bonds (distance) P-C4' energy: -25.072 flat angles C4'-P-C4' energy: -26.579 flat angles P-C4'-P energy: -13.338 tors. eta vs tors. theta energy: -41.672 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: 10, replica: 5 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -519.936359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.936359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.332167 (E_RNA) where: Base-Base interactions energy: -382.281 where: short stacking energy: -144.645 Base-Backbone interact. energy: -0.003 local terms energy: -138.048850 where: bonds (distance) C4'-P energy: -20.734 bonds (distance) P-C4' energy: -26.202 flat angles C4'-P-C4' energy: -17.930 flat angles P-C4'-P energy: -26.544 tors. eta vs tors. theta energy: -46.639 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: 7 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -587.495589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.495589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.798478 (E_RNA) where: Base-Base interactions energy: -422.928 where: short stacking energy: -161.449 Base-Backbone interact. energy: -0.002 local terms energy: -165.905760 where: bonds (distance) C4'-P energy: -32.596 bonds (distance) P-C4' energy: -29.815 flat angles C4'-P-C4' energy: -31.648 flat angles P-C4'-P energy: -22.964 tors. eta vs tors. theta energy: -48.883 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.037 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -584.523915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.523915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.917119 (E_RNA) where: Base-Base interactions energy: -420.121 where: short stacking energy: -158.546 Base-Backbone interact. energy: -0.002 local terms energy: -164.793828 where: bonds (distance) C4'-P energy: -26.163 bonds (distance) P-C4' energy: -25.544 flat angles C4'-P-C4' energy: -34.734 flat angles P-C4'-P energy: -27.628 tors. eta vs tors. theta energy: -50.724 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: 3, replica: 3 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -574.935612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.935612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.235546 (E_RNA) where: Base-Base interactions energy: -419.554 where: short stacking energy: -159.655 Base-Backbone interact. energy: -0.000 local terms energy: -155.681149 where: bonds (distance) C4'-P energy: -23.867 bonds (distance) P-C4' energy: -28.765 flat angles C4'-P-C4' energy: -32.323 flat angles P-C4'-P energy: -22.973 tors. eta vs tors. theta energy: -47.753 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: 10 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -575.906143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.906143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.047740 (E_RNA) where: Base-Base interactions energy: -415.656 where: short stacking energy: -156.383 Base-Backbone interact. energy: -0.001 local terms energy: -160.390903 where: bonds (distance) C4'-P energy: -29.397 bonds (distance) P-C4' energy: -23.931 flat angles C4'-P-C4' energy: -32.807 flat angles P-C4'-P energy: -22.161 tors. eta vs tors. theta energy: -52.094 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -572.692864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.692864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.810756 (E_RNA) where: Base-Base interactions energy: -426.675 where: short stacking energy: -163.433 Base-Backbone interact. energy: -0.009 local terms energy: -146.125999 where: bonds (distance) C4'-P energy: -19.744 bonds (distance) P-C4' energy: -30.343 flat angles C4'-P-C4' energy: -30.487 flat angles P-C4'-P energy: -18.106 tors. eta vs tors. theta energy: -47.446 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: 2 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -562.150176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.150176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.516735 (E_RNA) where: Base-Base interactions energy: -411.007 where: short stacking energy: -155.094 Base-Backbone interact. energy: 0.369 local terms energy: -151.879062 where: bonds (distance) C4'-P energy: -26.910 bonds (distance) P-C4' energy: -24.935 flat angles C4'-P-C4' energy: -28.912 flat angles P-C4'-P energy: -22.060 tors. eta vs tors. theta energy: -49.062 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -547.637483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.637483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.898448 (E_RNA) where: Base-Base interactions energy: -402.400 where: short stacking energy: -148.125 Base-Backbone interact. energy: 0.448 local terms energy: -145.946334 where: bonds (distance) C4'-P energy: -21.015 bonds (distance) P-C4' energy: -23.156 flat angles C4'-P-C4' energy: -33.330 flat angles P-C4'-P energy: -21.352 tors. eta vs tors. theta energy: -47.093 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -549.576286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.576286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.739390 (E_RNA) where: Base-Base interactions energy: -406.533 where: short stacking energy: -148.557 Base-Backbone interact. energy: -0.242 local terms energy: -144.296751 where: bonds (distance) C4'-P energy: -21.935 bonds (distance) P-C4' energy: -26.158 flat angles C4'-P-C4' energy: -31.276 flat angles P-C4'-P energy: -19.944 tors. eta vs tors. theta energy: -44.985 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.332 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -498.869763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.869763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.423391 (E_RNA) where: Base-Base interactions energy: -362.343 where: short stacking energy: -136.890 Base-Backbone interact. energy: -0.004 local terms energy: -137.076191 where: bonds (distance) C4'-P energy: -25.036 bonds (distance) P-C4' energy: -24.980 flat angles C4'-P-C4' energy: -24.931 flat angles P-C4'-P energy: -16.506 tors. eta vs tors. theta energy: -45.624 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: 5 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -531.690604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.690604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.180527 (E_RNA) where: Base-Base interactions energy: -382.999 where: short stacking energy: -141.920 Base-Backbone interact. energy: -0.001 local terms energy: -149.180659 where: bonds (distance) C4'-P energy: -24.565 bonds (distance) P-C4' energy: -22.833 flat angles C4'-P-C4' energy: -29.613 flat angles P-C4'-P energy: -22.277 tors. eta vs tors. theta energy: -49.892 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: 8 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -601.092608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.092608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.167856 (E_RNA) where: Base-Base interactions energy: -436.966 where: short stacking energy: -166.130 Base-Backbone interact. energy: -0.000 local terms energy: -164.201506 where: bonds (distance) C4'-P energy: -30.375 bonds (distance) P-C4' energy: -21.759 flat angles C4'-P-C4' energy: -33.595 flat angles P-C4'-P energy: -27.043 tors. eta vs tors. theta energy: -51.430 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: 476 Temperature: 0.950000 Total energy: -585.295846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.295846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.952098 (E_RNA) where: Base-Base interactions energy: -423.552 where: short stacking energy: -161.994 Base-Backbone interact. energy: -0.013 local terms energy: -162.386750 where: bonds (distance) C4'-P energy: -27.200 bonds (distance) P-C4' energy: -25.947 flat angles C4'-P-C4' energy: -33.549 flat angles P-C4'-P energy: -23.755 tors. eta vs tors. theta energy: -51.936 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: 3 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -581.610735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.610735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.957818 (E_RNA) where: Base-Base interactions energy: -421.104 where: short stacking energy: -159.688 Base-Backbone interact. energy: -0.000 local terms energy: -160.853999 where: bonds (distance) C4'-P energy: -29.830 bonds (distance) P-C4' energy: -27.422 flat angles C4'-P-C4' energy: -29.723 flat angles P-C4'-P energy: -25.675 tors. eta vs tors. theta energy: -48.203 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -577.161412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.161412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.320151 (E_RNA) where: Base-Base interactions energy: -415.512 where: short stacking energy: -158.770 Base-Backbone interact. energy: -0.022 local terms energy: -161.786626 where: bonds (distance) C4'-P energy: -24.792 bonds (distance) P-C4' energy: -27.748 flat angles C4'-P-C4' energy: -31.945 flat angles P-C4'-P energy: -28.417 tors. eta vs tors. theta energy: -48.884 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: 476 Temperature: 1.100000 Total energy: -568.685987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.685987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.129352 (E_RNA) where: Base-Base interactions energy: -414.662 where: short stacking energy: -162.944 Base-Backbone interact. energy: -0.039 local terms energy: -154.428354 where: bonds (distance) C4'-P energy: -24.136 bonds (distance) P-C4' energy: -25.817 flat angles C4'-P-C4' energy: -34.557 flat angles P-C4'-P energy: -19.123 tors. eta vs tors. theta energy: -50.796 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -569.664184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.664184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.066651 (E_RNA) where: Base-Base interactions energy: -416.916 where: short stacking energy: -160.344 Base-Backbone interact. energy: -0.002 local terms energy: -153.148502 where: bonds (distance) C4'-P energy: -21.419 bonds (distance) P-C4' energy: -28.967 flat angles C4'-P-C4' energy: -29.079 flat angles P-C4'-P energy: -22.854 tors. eta vs tors. theta energy: -50.829 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: 4 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -551.417928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.417928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.988582 (E_RNA) where: Base-Base interactions energy: -397.419 where: short stacking energy: -156.933 Base-Backbone interact. energy: -0.043 local terms energy: -154.526628 where: bonds (distance) C4'-P energy: -29.418 bonds (distance) P-C4' energy: -25.494 flat angles C4'-P-C4' energy: -27.352 flat angles P-C4'-P energy: -22.771 tors. eta vs tors. theta energy: -49.491 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -537.961176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.961176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.293032 (E_RNA) where: Base-Base interactions energy: -382.082 where: short stacking energy: -149.369 Base-Backbone interact. energy: -0.002 local terms energy: -159.583633 where: bonds (distance) C4'-P energy: -28.855 bonds (distance) P-C4' energy: -28.357 flat angles C4'-P-C4' energy: -30.870 flat angles P-C4'-P energy: -21.597 tors. eta vs tors. theta energy: -49.904 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.375 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -535.695880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.695880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.983584 (E_RNA) where: Base-Base interactions energy: -409.885 where: short stacking energy: -154.376 Base-Backbone interact. energy: -0.014 local terms energy: -126.519901 where: bonds (distance) C4'-P energy: -21.001 bonds (distance) P-C4' energy: -12.163 flat angles C4'-P-C4' energy: -24.881 flat angles P-C4'-P energy: -20.155 tors. eta vs tors. theta energy: -48.319 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.436 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -491.457704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.457704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.058774 (E_RNA) where: Base-Base interactions energy: -369.068 where: short stacking energy: -137.805 Base-Backbone interact. energy: 1.099 local terms energy: -124.090176 where: bonds (distance) C4'-P energy: -16.425 bonds (distance) P-C4' energy: -22.705 flat angles C4'-P-C4' energy: -23.042 flat angles P-C4'-P energy: -19.901 tors. eta vs tors. theta energy: -42.017 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: 1, replica: 8 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -590.752986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.752986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.979533 (E_RNA) where: Base-Base interactions energy: -422.645 where: short stacking energy: -159.099 Base-Backbone interact. energy: -0.002 local terms energy: -168.333219 where: bonds (distance) C4'-P energy: -32.006 bonds (distance) P-C4' energy: -25.612 flat angles C4'-P-C4' energy: -33.379 flat angles P-C4'-P energy: -24.933 tors. eta vs tors. theta energy: -52.403 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: 2, replica: 3 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -586.784586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.784586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.965169 (E_RNA) where: Base-Base interactions energy: -424.465 where: short stacking energy: -161.065 Base-Backbone interact. energy: -0.010 local terms energy: -162.490838 where: bonds (distance) C4'-P energy: -27.227 bonds (distance) P-C4' energy: -27.900 flat angles C4'-P-C4' energy: -31.677 flat angles P-C4'-P energy: -24.848 tors. eta vs tors. theta energy: -50.839 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: 7 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -579.385673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.385673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.096152 (E_RNA) where: Base-Base interactions energy: -417.964 where: short stacking energy: -159.356 Base-Backbone interact. energy: -0.732 local terms energy: -161.400402 where: bonds (distance) C4'-P energy: -24.774 bonds (distance) P-C4' energy: -30.505 flat angles C4'-P-C4' energy: -32.233 flat angles P-C4'-P energy: -25.841 tors. eta vs tors. theta energy: -48.048 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -573.949137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.949137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.279250 (E_RNA) where: Base-Base interactions energy: -417.298 where: short stacking energy: -165.796 Base-Backbone interact. energy: -0.004 local terms energy: -157.076633 where: bonds (distance) C4'-P energy: -27.252 bonds (distance) P-C4' energy: -27.787 flat angles C4'-P-C4' energy: -29.728 flat angles P-C4'-P energy: -23.814 tors. eta vs tors. theta energy: -48.496 Dist. restrs. and SS energy: 0.330 (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: 10 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -563.231884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.231884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.940895 (E_RNA) where: Base-Base interactions energy: -403.371 where: short stacking energy: -154.315 Base-Backbone interact. energy: -0.047 local terms energy: -160.522893 where: bonds (distance) C4'-P energy: -25.724 bonds (distance) P-C4' energy: -29.182 flat angles C4'-P-C4' energy: -29.033 flat angles P-C4'-P energy: -25.341 tors. eta vs tors. theta energy: -51.243 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: 6, replica: 4 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -550.951208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.951208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.581643 (E_RNA) where: Base-Base interactions energy: -403.176 where: short stacking energy: -153.774 Base-Backbone interact. energy: -0.028 local terms energy: -148.377760 where: bonds (distance) C4'-P energy: -22.459 bonds (distance) P-C4' energy: -29.185 flat angles C4'-P-C4' energy: -31.216 flat angles P-C4'-P energy: -17.571 tors. eta vs tors. theta energy: -47.947 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: 7, replica: 1 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -552.407734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.407734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.733691 (E_RNA) where: Base-Base interactions energy: -405.969 where: short stacking energy: -158.358 Base-Backbone interact. energy: -0.001 local terms energy: -146.763782 where: bonds (distance) C4'-P energy: -19.892 bonds (distance) P-C4' energy: -25.078 flat angles C4'-P-C4' energy: -31.655 flat angles P-C4'-P energy: -20.153 tors. eta vs tors. theta energy: -49.985 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: 5 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -549.352702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.352702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.437260 (E_RNA) where: Base-Base interactions energy: -405.349 where: short stacking energy: -149.201 Base-Backbone interact. energy: -0.298 local terms energy: -143.790230 where: bonds (distance) C4'-P energy: -18.223 bonds (distance) P-C4' energy: -24.365 flat angles C4'-P-C4' energy: -29.073 flat angles P-C4'-P energy: -22.211 tors. eta vs tors. theta energy: -49.918 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -536.469455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.469455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.163085 (E_RNA) where: Base-Base interactions energy: -381.680 where: short stacking energy: -145.540 Base-Backbone interact. energy: -0.001 local terms energy: -155.482048 where: bonds (distance) C4'-P energy: -27.093 bonds (distance) P-C4' energy: -29.403 flat angles C4'-P-C4' energy: -26.402 flat angles P-C4'-P energy: -22.719 tors. eta vs tors. theta energy: -49.866 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -495.172886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.172886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.058451 (E_RNA) where: Base-Base interactions energy: -364.104 where: short stacking energy: -133.964 Base-Backbone interact. energy: -0.035 local terms energy: -131.920040 where: bonds (distance) C4'-P energy: -26.627 bonds (distance) P-C4' energy: -21.940 flat angles C4'-P-C4' energy: -22.469 flat angles P-C4'-P energy: -19.486 tors. eta vs tors. theta energy: -41.398 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: 1, replica: 3 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -590.357074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.357074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.719844 (E_RNA) where: Base-Base interactions energy: -423.893 where: short stacking energy: -164.451 Base-Backbone interact. energy: -0.001 local terms energy: -166.825677 where: bonds (distance) C4'-P energy: -28.573 bonds (distance) P-C4' energy: -30.290 flat angles C4'-P-C4' energy: -30.107 flat angles P-C4'-P energy: -25.755 tors. eta vs tors. theta energy: -52.100 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: 8 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -586.200063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.200063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.407701 (E_RNA) where: Base-Base interactions energy: -421.130 where: short stacking energy: -156.418 Base-Backbone interact. energy: -0.001 local terms energy: -165.276850 where: bonds (distance) C4'-P energy: -27.273 bonds (distance) P-C4' energy: -28.931 flat angles C4'-P-C4' energy: -30.505 flat angles P-C4'-P energy: -28.052 tors. eta vs tors. theta energy: -50.516 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: 7 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -589.889483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.889483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.101146 (E_RNA) where: Base-Base interactions energy: -424.818 where: short stacking energy: -162.499 Base-Backbone interact. energy: -0.000 local terms energy: -165.282538 where: bonds (distance) C4'-P energy: -30.930 bonds (distance) P-C4' energy: -21.771 flat angles C4'-P-C4' energy: -34.846 flat angles P-C4'-P energy: -27.428 tors. eta vs tors. theta energy: -50.308 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: 2 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -564.549446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.549446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.856294 (E_RNA) where: Base-Base interactions energy: -412.398 where: short stacking energy: -154.509 Base-Backbone interact. energy: 0.297 local terms energy: -152.755005 where: bonds (distance) C4'-P energy: -28.697 bonds (distance) P-C4' energy: -25.832 flat angles C4'-P-C4' energy: -28.125 flat angles P-C4'-P energy: -21.786 tors. eta vs tors. theta energy: -48.315 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: 4 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -566.376668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.376668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.519874 (E_RNA) where: Base-Base interactions energy: -406.437 where: short stacking energy: -152.454 Base-Backbone interact. energy: 0.169 local terms energy: -160.555712 where: bonds (distance) C4'-P energy: -26.992 bonds (distance) P-C4' energy: -28.090 flat angles C4'-P-C4' energy: -33.373 flat angles P-C4'-P energy: -22.051 tors. eta vs tors. theta energy: -50.049 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.304 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -563.522903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.522903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.777493 (E_RNA) where: Base-Base interactions energy: -403.290 where: short stacking energy: -154.217 Base-Backbone interact. energy: -0.007 local terms energy: -160.480388 where: bonds (distance) C4'-P energy: -26.918 bonds (distance) P-C4' energy: -29.255 flat angles C4'-P-C4' energy: -35.113 flat angles P-C4'-P energy: -20.564 tors. eta vs tors. theta energy: -48.630 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: 1 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -549.811140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.811140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.155862 (E_RNA) where: Base-Base interactions energy: -404.463 where: short stacking energy: -149.577 Base-Backbone interact. energy: -0.332 local terms energy: -145.360374 where: bonds (distance) C4'-P energy: -31.369 bonds (distance) P-C4' energy: -15.910 flat angles C4'-P-C4' energy: -30.048 flat angles P-C4'-P energy: -19.685 tors. eta vs tors. theta energy: -48.349 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: 8, replica: 5 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -532.504312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.504312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.858241 (E_RNA) where: Base-Base interactions energy: -402.109 where: short stacking energy: -153.099 Base-Backbone interact. energy: -0.003 local terms energy: -130.746815 where: bonds (distance) C4'-P energy: -13.778 bonds (distance) P-C4' energy: -22.951 flat angles C4'-P-C4' energy: -30.939 flat angles P-C4'-P energy: -15.684 tors. eta vs tors. theta energy: -47.395 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -535.369338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.369338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.993736 (E_RNA) where: Base-Base interactions energy: -390.190 where: short stacking energy: -150.166 Base-Backbone interact. energy: -0.003 local terms energy: -148.368694 where: bonds (distance) C4'-P energy: -25.044 bonds (distance) P-C4' energy: -23.681 flat angles C4'-P-C4' energy: -29.471 flat angles P-C4'-P energy: -21.285 tors. eta vs tors. theta energy: -48.889 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.567 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -500.973744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.973744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.399811 (E_RNA) where: Base-Base interactions energy: -372.130 where: short stacking energy: -140.169 Base-Backbone interact. energy: -0.009 local terms energy: -130.260829 where: bonds (distance) C4'-P energy: -20.640 bonds (distance) P-C4' energy: -18.235 flat angles C4'-P-C4' energy: -26.115 flat angles P-C4'-P energy: -18.666 tors. eta vs tors. theta energy: -46.605 Dist. restrs. and SS energy: 1.426 (S_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: 479 Temperature: 0.900000 Total energy: -597.406586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.406586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.439304 (E_RNA) where: Base-Base interactions energy: -428.205 where: short stacking energy: -163.687 Base-Backbone interact. energy: -0.122 local terms energy: -169.112410 where: bonds (distance) C4'-P energy: -27.514 bonds (distance) P-C4' energy: -31.524 flat angles C4'-P-C4' energy: -32.512 flat angles P-C4'-P energy: -26.265 tors. eta vs tors. theta energy: -51.298 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -590.341690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.341690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.413446 (E_RNA) where: Base-Base interactions energy: -431.262 where: short stacking energy: -163.783 Base-Backbone interact. energy: -0.002 local terms energy: -159.149089 where: bonds (distance) C4'-P energy: -27.065 bonds (distance) P-C4' energy: -29.573 flat angles C4'-P-C4' energy: -31.033 flat angles P-C4'-P energy: -20.643 tors. eta vs tors. theta energy: -50.835 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: 7 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -574.074981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.074981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.453181 (E_RNA) where: Base-Base interactions energy: -426.044 where: short stacking energy: -158.902 Base-Backbone interact. energy: -0.001 local terms energy: -148.648762 where: bonds (distance) C4'-P energy: -20.070 bonds (distance) P-C4' energy: -27.573 flat angles C4'-P-C4' energy: -29.812 flat angles P-C4'-P energy: -20.477 tors. eta vs tors. theta energy: -50.717 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -562.184306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.184306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.541804 (E_RNA) where: Base-Base interactions energy: -417.699 where: short stacking energy: -155.546 Base-Backbone interact. energy: -0.001 local terms energy: -145.037963 where: bonds (distance) C4'-P energy: -18.506 bonds (distance) P-C4' energy: -22.621 flat angles C4'-P-C4' energy: -31.960 flat angles P-C4'-P energy: -23.021 tors. eta vs tors. theta energy: -48.930 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -565.476549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.476549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.556403 (E_RNA) where: Base-Base interactions energy: -405.365 where: short stacking energy: -159.884 Base-Backbone interact. energy: -0.007 local terms energy: -160.183823 where: bonds (distance) C4'-P energy: -26.397 bonds (distance) P-C4' energy: -24.744 flat angles C4'-P-C4' energy: -32.950 flat angles P-C4'-P energy: -23.829 tors. eta vs tors. theta energy: -52.264 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: 6, replica: 10 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -565.687384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.687384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.068399 (E_RNA) where: Base-Base interactions energy: -405.842 where: short stacking energy: -154.771 Base-Backbone interact. energy: -0.001 local terms energy: -160.225015 where: bonds (distance) C4'-P energy: -26.277 bonds (distance) P-C4' energy: -29.032 flat angles C4'-P-C4' energy: -31.777 flat angles P-C4'-P energy: -21.715 tors. eta vs tors. theta energy: -51.425 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: 1 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -545.695190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.695190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.060604 (E_RNA) where: Base-Base interactions energy: -404.418 where: short stacking energy: -152.052 Base-Backbone interact. energy: -0.000 local terms energy: -141.642712 where: bonds (distance) C4'-P energy: -23.394 bonds (distance) P-C4' energy: -19.017 flat angles C4'-P-C4' energy: -29.509 flat angles P-C4'-P energy: -20.819 tors. eta vs tors. theta energy: -48.903 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -545.056226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.056226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.161547 (E_RNA) where: Base-Base interactions energy: -401.780 where: short stacking energy: -153.186 Base-Backbone interact. energy: -0.009 local terms energy: -143.534587 where: bonds (distance) C4'-P energy: -18.156 bonds (distance) P-C4' energy: -22.869 flat angles C4'-P-C4' energy: -31.606 flat angles P-C4'-P energy: -24.519 tors. eta vs tors. theta energy: -46.384 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -544.773765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.773765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.347375 (E_RNA) where: Base-Base interactions energy: -396.699 where: short stacking energy: -147.271 Base-Backbone interact. energy: -0.012 local terms energy: -148.635969 where: bonds (distance) C4'-P energy: -26.637 bonds (distance) P-C4' energy: -27.108 flat angles C4'-P-C4' energy: -28.022 flat angles P-C4'-P energy: -18.996 tors. eta vs tors. theta energy: -47.873 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: 10, replica: 6 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -491.330481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.330481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.062765 (E_RNA) where: Base-Base interactions energy: -368.801 where: short stacking energy: -147.765 Base-Backbone interact. energy: -0.608 local terms energy: -123.653165 where: bonds (distance) C4'-P energy: -19.845 bonds (distance) P-C4' energy: -21.240 flat angles C4'-P-C4' energy: -21.553 flat angles P-C4'-P energy: -14.622 tors. eta vs tors. theta energy: -46.393 Dist. restrs. and SS energy: 1.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -593.762199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.762199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.005053 (E_RNA) where: Base-Base interactions energy: -428.807 where: short stacking energy: -160.249 Base-Backbone interact. energy: -0.001 local terms energy: -165.197271 where: bonds (distance) C4'-P energy: -30.126 bonds (distance) P-C4' energy: -28.527 flat angles C4'-P-C4' energy: -30.436 flat angles P-C4'-P energy: -25.773 tors. eta vs tors. theta energy: -50.335 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: 2, replica: 8 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -580.498043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.498043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.683514 (E_RNA) where: Base-Base interactions energy: -427.076 where: short stacking energy: -157.194 Base-Backbone interact. energy: -0.008 local terms energy: -153.600161 where: bonds (distance) C4'-P energy: -23.021 bonds (distance) P-C4' energy: -28.456 flat angles C4'-P-C4' energy: -28.249 flat angles P-C4'-P energy: -24.911 tors. eta vs tors. theta energy: -48.964 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -582.888941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.888941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.591208 (E_RNA) where: Base-Base interactions energy: -419.157 where: short stacking energy: -161.092 Base-Backbone interact. energy: -0.044 local terms energy: -164.390500 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -28.834 flat angles C4'-P-C4' energy: -35.587 flat angles P-C4'-P energy: -23.913 tors. eta vs tors. theta energy: -50.674 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: 4, replica: 2 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -552.454086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.454086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.888092 (E_RNA) where: Base-Base interactions energy: -402.795 where: short stacking energy: -152.785 Base-Backbone interact. energy: -0.185 local terms energy: -149.908710 where: bonds (distance) C4'-P energy: -20.362 bonds (distance) P-C4' energy: -25.502 flat angles C4'-P-C4' energy: -31.405 flat angles P-C4'-P energy: -25.457 tors. eta vs tors. theta energy: -47.182 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -569.433248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.433248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.578387 (E_RNA) where: Base-Base interactions energy: -417.335 where: short stacking energy: -156.231 Base-Backbone interact. energy: -0.001 local terms energy: -152.242505 where: bonds (distance) C4'-P energy: -23.010 bonds (distance) P-C4' energy: -24.378 flat angles C4'-P-C4' energy: -34.306 flat angles P-C4'-P energy: -22.384 tors. eta vs tors. theta energy: -48.164 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: 6, replica: 4 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -542.666653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.666653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.200588 (E_RNA) where: Base-Base interactions energy: -390.241 where: short stacking energy: -146.750 Base-Backbone interact. energy: -0.004 local terms energy: -153.501851 where: bonds (distance) C4'-P energy: -21.874 bonds (distance) P-C4' energy: -35.809 flat angles C4'-P-C4' energy: -28.800 flat angles P-C4'-P energy: -20.182 tors. eta vs tors. theta energy: -46.836 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.546 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -555.087880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.087880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.229243 (E_RNA) where: Base-Base interactions energy: -408.026 where: short stacking energy: -149.322 Base-Backbone interact. energy: -0.730 local terms energy: -146.473068 where: bonds (distance) C4'-P energy: -18.621 bonds (distance) P-C4' energy: -27.601 flat angles C4'-P-C4' energy: -27.939 flat angles P-C4'-P energy: -21.848 tors. eta vs tors. theta energy: -50.465 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: 1 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -539.701413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.701413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.328686 (E_RNA) where: Base-Base interactions energy: -394.834 where: short stacking energy: -141.326 Base-Backbone interact. energy: -0.001 local terms energy: -146.389088 where: bonds (distance) C4'-P energy: -28.587 bonds (distance) P-C4' energy: -21.131 flat angles C4'-P-C4' energy: -27.782 flat angles P-C4'-P energy: -19.741 tors. eta vs tors. theta energy: -49.148 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.895 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -533.685962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.685962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.787616 (E_RNA) where: Base-Base interactions energy: -403.085 where: short stacking energy: -152.430 Base-Backbone interact. energy: -0.011 local terms energy: -130.691109 where: bonds (distance) C4'-P energy: -19.410 bonds (distance) P-C4' energy: -19.032 flat angles C4'-P-C4' energy: -29.387 flat angles P-C4'-P energy: -13.382 tors. eta vs tors. theta energy: -49.479 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: 10, replica: 6 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -487.386808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.386808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.075459 (E_RNA) where: Base-Base interactions energy: -380.101 where: short stacking energy: -146.736 Base-Backbone interact. energy: -0.046 local terms energy: -107.929182 where: bonds (distance) C4'-P energy: -14.334 bonds (distance) P-C4' energy: -15.112 flat angles C4'-P-C4' energy: -25.818 flat angles P-C4'-P energy: -13.895 tors. eta vs tors. theta energy: -38.770 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -594.004974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.004974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.174101 (E_RNA) where: Base-Base interactions energy: -426.672 where: short stacking energy: -160.466 Base-Backbone interact. energy: -0.001 local terms energy: -167.500579 where: bonds (distance) C4'-P energy: -28.237 bonds (distance) P-C4' energy: -33.797 flat angles C4'-P-C4' energy: -32.873 flat angles P-C4'-P energy: -23.096 tors. eta vs tors. theta energy: -49.497 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -576.972463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.972463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.145269 (E_RNA) where: Base-Base interactions energy: -422.070 where: short stacking energy: -161.768 Base-Backbone interact. energy: -0.019 local terms energy: -155.056238 where: bonds (distance) C4'-P energy: -26.098 bonds (distance) P-C4' energy: -29.435 flat angles C4'-P-C4' energy: -26.537 flat angles P-C4'-P energy: -21.316 tors. eta vs tors. theta energy: -51.671 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: 7 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -578.128030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.128030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.364158 (E_RNA) where: Base-Base interactions energy: -423.957 where: short stacking energy: -165.436 Base-Backbone interact. energy: -0.002 local terms energy: -154.405581 where: bonds (distance) C4'-P energy: -27.084 bonds (distance) P-C4' energy: -19.917 flat angles C4'-P-C4' energy: -34.997 flat angles P-C4'-P energy: -22.565 tors. eta vs tors. theta energy: -49.841 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: 10 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -574.707004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.707004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.878674 (E_RNA) where: Base-Base interactions energy: -415.910 where: short stacking energy: -160.083 Base-Backbone interact. energy: -0.000 local terms energy: -159.454913 where: bonds (distance) C4'-P energy: -22.481 bonds (distance) P-C4' energy: -25.390 flat angles C4'-P-C4' energy: -34.376 flat angles P-C4'-P energy: -25.730 tors. eta vs tors. theta energy: -51.478 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.487 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -556.141603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.141603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.532083 (E_RNA) where: Base-Base interactions energy: -406.542 where: short stacking energy: -152.428 Base-Backbone interact. energy: -0.015 local terms energy: -150.879005 where: bonds (distance) C4'-P energy: -26.673 bonds (distance) P-C4' energy: -23.322 flat angles C4'-P-C4' energy: -31.814 flat angles P-C4'-P energy: -19.783 tors. eta vs tors. theta energy: -49.288 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.903 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -549.684181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.684181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.998565 (E_RNA) where: Base-Base interactions energy: -408.953 where: short stacking energy: -157.207 Base-Backbone interact. energy: -0.046 local terms energy: -140.999260 where: bonds (distance) C4'-P energy: -23.701 bonds (distance) P-C4' energy: -23.345 flat angles C4'-P-C4' energy: -23.943 flat angles P-C4'-P energy: -24.405 tors. eta vs tors. theta energy: -45.606 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -545.091806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.091806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.619013 (E_RNA) where: Base-Base interactions energy: -408.200 where: short stacking energy: -154.399 Base-Backbone interact. energy: -0.005 local terms energy: -139.500511 where: bonds (distance) C4'-P energy: -28.176 bonds (distance) P-C4' energy: -23.339 flat angles C4'-P-C4' energy: -26.641 flat angles P-C4'-P energy: -16.848 tors. eta vs tors. theta energy: -44.497 Dist. restrs. and SS energy: 0.527 (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: 1 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -546.827335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.827335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.482312 (E_RNA) where: Base-Base interactions energy: -401.347 where: short stacking energy: -152.491 Base-Backbone interact. energy: -0.004 local terms energy: -146.131422 where: bonds (distance) C4'-P energy: -19.847 bonds (distance) P-C4' energy: -22.168 flat angles C4'-P-C4' energy: -33.703 flat angles P-C4'-P energy: -23.439 tors. eta vs tors. theta energy: -46.975 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: 9, replica: 5 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -521.600461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.600461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.618677 (E_RNA) where: Base-Base interactions energy: -387.595 where: short stacking energy: -148.589 Base-Backbone interact. energy: -0.004 local terms energy: -135.019158 where: bonds (distance) C4'-P energy: -24.367 bonds (distance) P-C4' energy: -22.025 flat angles C4'-P-C4' energy: -23.263 flat angles P-C4'-P energy: -18.403 tors. eta vs tors. theta energy: -46.962 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -473.052576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.052576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.041065 (E_RNA) where: Base-Base interactions energy: -356.735 where: short stacking energy: -129.729 Base-Backbone interact. energy: 0.294 local terms energy: -118.600368 where: bonds (distance) C4'-P energy: -16.476 bonds (distance) P-C4' energy: -24.982 flat angles C4'-P-C4' energy: -17.130 flat angles P-C4'-P energy: -16.086 tors. eta vs tors. theta energy: -43.925 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: 1, replica: 3 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -588.150778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.150778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.313802 (E_RNA) where: Base-Base interactions energy: -425.284 where: short stacking energy: -159.698 Base-Backbone interact. energy: -0.001 local terms energy: -163.029187 where: bonds (distance) C4'-P energy: -25.297 bonds (distance) P-C4' energy: -24.576 flat angles C4'-P-C4' energy: -38.521 flat angles P-C4'-P energy: -26.372 tors. eta vs tors. theta energy: -48.264 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: 8 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -577.013514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.013514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.091715 (E_RNA) where: Base-Base interactions energy: -414.307 where: short stacking energy: -157.402 Base-Backbone interact. energy: -0.035 local terms energy: -162.749402 where: bonds (distance) C4'-P energy: -29.368 bonds (distance) P-C4' energy: -23.663 flat angles C4'-P-C4' energy: -33.388 flat angles P-C4'-P energy: -25.400 tors. eta vs tors. theta energy: -50.931 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -581.095360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.095360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.215974 (E_RNA) where: Base-Base interactions energy: -412.489 where: short stacking energy: -159.068 Base-Backbone interact. energy: -0.044 local terms energy: -168.683664 where: bonds (distance) C4'-P energy: -27.464 bonds (distance) P-C4' energy: -30.573 flat angles C4'-P-C4' energy: -34.876 flat angles P-C4'-P energy: -22.694 tors. eta vs tors. theta energy: -53.077 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: 7 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -567.674771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.674771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.062244 (E_RNA) where: Base-Base interactions energy: -421.825 where: short stacking energy: -164.096 Base-Backbone interact. energy: -0.001 local terms energy: -146.236549 where: bonds (distance) C4'-P energy: -26.519 bonds (distance) P-C4' energy: -15.297 flat angles C4'-P-C4' energy: -29.409 flat angles P-C4'-P energy: -25.187 tors. eta vs tors. theta energy: -49.825 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: 5, replica: 2 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -549.420227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.420227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.019887 (E_RNA) where: Base-Base interactions energy: -399.210 where: short stacking energy: -149.639 Base-Backbone interact. energy: -0.043 local terms energy: -150.767099 where: bonds (distance) C4'-P energy: -28.867 bonds (distance) P-C4' energy: -26.037 flat angles C4'-P-C4' energy: -26.782 flat angles P-C4'-P energy: -22.903 tors. eta vs tors. theta energy: -46.178 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -550.261411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.261411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.073512 (E_RNA) where: Base-Base interactions energy: -403.541 where: short stacking energy: -155.046 Base-Backbone interact. energy: -0.009 local terms energy: -147.523629 where: bonds (distance) C4'-P energy: -24.091 bonds (distance) P-C4' energy: -23.392 flat angles C4'-P-C4' energy: -25.971 flat angles P-C4'-P energy: -25.710 tors. eta vs tors. theta energy: -48.360 Dist. restrs. and SS energy: 0.812 (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: 1 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -543.011021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.011021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.496705 (E_RNA) where: Base-Base interactions energy: -407.278 where: short stacking energy: -153.653 Base-Backbone interact. energy: -0.042 local terms energy: -136.176263 where: bonds (distance) C4'-P energy: -20.439 bonds (distance) P-C4' energy: -18.969 flat angles C4'-P-C4' energy: -28.305 flat angles P-C4'-P energy: -22.732 tors. eta vs tors. theta energy: -45.731 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: 8, replica: 4 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -540.917869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.917869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.213510 (E_RNA) where: Base-Base interactions energy: -402.518 where: short stacking energy: -154.277 Base-Backbone interact. energy: -0.003 local terms energy: -139.151533 where: bonds (distance) C4'-P energy: -20.644 bonds (distance) P-C4' energy: -23.355 flat angles C4'-P-C4' energy: -27.024 flat angles P-C4'-P energy: -18.762 tors. eta vs tors. theta energy: -49.366 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.459 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -476.652137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.652137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.097338 (E_RNA) where: Base-Base interactions energy: -368.684 where: short stacking energy: -134.043 Base-Backbone interact. energy: -0.018 local terms energy: -108.396008 where: bonds (distance) C4'-P energy: -16.454 bonds (distance) P-C4' energy: -12.816 flat angles C4'-P-C4' energy: -20.592 flat angles P-C4'-P energy: -20.887 tors. eta vs tors. theta energy: -37.646 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -510.997656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.997656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.570312 (E_RNA) where: Base-Base interactions energy: -376.923 where: short stacking energy: -147.186 Base-Backbone interact. energy: -0.004 local terms energy: -134.643541 where: bonds (distance) C4'-P energy: -19.848 bonds (distance) P-C4' energy: -21.843 flat angles C4'-P-C4' energy: -27.497 flat angles P-C4'-P energy: -18.907 tors. eta vs tors. theta energy: -46.548 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -582.741211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.741211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.082800 (E_RNA) where: Base-Base interactions energy: -421.319 where: short stacking energy: -163.568 Base-Backbone interact. energy: -0.164 local terms energy: -161.671933 where: bonds (distance) C4'-P energy: -23.951 bonds (distance) P-C4' energy: -29.454 flat angles C4'-P-C4' energy: -33.167 flat angles P-C4'-P energy: -25.606 tors. eta vs tors. theta energy: -49.495 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -582.188755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.188755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.380723 (E_RNA) where: Base-Base interactions energy: -423.298 where: short stacking energy: -162.631 Base-Backbone interact. energy: -0.130 local terms energy: -158.952780 where: bonds (distance) C4'-P energy: -33.497 bonds (distance) P-C4' energy: -22.927 flat angles C4'-P-C4' energy: -27.217 flat angles P-C4'-P energy: -24.432 tors. eta vs tors. theta energy: -50.880 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: 10 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -579.666415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.666415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.754013 (E_RNA) where: Base-Base interactions energy: -419.510 where: short stacking energy: -161.965 Base-Backbone interact. energy: -0.001 local terms energy: -160.243404 where: bonds (distance) C4'-P energy: -26.063 bonds (distance) P-C4' energy: -24.754 flat angles C4'-P-C4' energy: -32.860 flat angles P-C4'-P energy: -26.778 tors. eta vs tors. theta energy: -49.789 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -550.955365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.955365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.738398 (E_RNA) where: Base-Base interactions energy: -395.310 where: short stacking energy: -147.673 Base-Backbone interact. energy: -0.001 local terms energy: -156.427281 where: bonds (distance) C4'-P energy: -20.952 bonds (distance) P-C4' energy: -28.620 flat angles C4'-P-C4' energy: -32.723 flat angles P-C4'-P energy: -25.768 tors. eta vs tors. theta energy: -48.364 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -560.530147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.530147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.872673 (E_RNA) where: Base-Base interactions energy: -405.372 where: short stacking energy: -151.941 Base-Backbone interact. energy: -0.122 local terms energy: -155.378479 where: bonds (distance) C4'-P energy: -26.885 bonds (distance) P-C4' energy: -26.069 flat angles C4'-P-C4' energy: -31.123 flat angles P-C4'-P energy: -21.678 tors. eta vs tors. theta energy: -49.623 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: 483 Temperature: 1.150000 Total energy: -567.193690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.193690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.499676 (E_RNA) where: Base-Base interactions energy: -410.043 where: short stacking energy: -156.676 Base-Backbone interact. energy: -0.001 local terms energy: -157.456536 where: bonds (distance) C4'-P energy: -28.959 bonds (distance) P-C4' energy: -24.831 flat angles C4'-P-C4' energy: -31.282 flat angles P-C4'-P energy: -23.961 tors. eta vs tors. theta energy: -48.423 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: 7, replica: 9 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -537.363301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.363301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.696505 (E_RNA) where: Base-Base interactions energy: -397.902 where: short stacking energy: -146.800 Base-Backbone interact. energy: -0.240 local terms energy: -139.554543 where: bonds (distance) C4'-P energy: -20.220 bonds (distance) P-C4' energy: -23.477 flat angles C4'-P-C4' energy: -32.985 flat angles P-C4'-P energy: -15.102 tors. eta vs tors. theta energy: -47.770 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: 4 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -535.031431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.031431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.520015 (E_RNA) where: Base-Base interactions energy: -396.827 where: short stacking energy: -151.919 Base-Backbone interact. energy: -0.002 local terms energy: -139.431244 where: bonds (distance) C4'-P energy: -27.829 bonds (distance) P-C4' energy: -13.606 flat angles C4'-P-C4' energy: -28.508 flat angles P-C4'-P energy: -22.355 tors. eta vs tors. theta energy: -47.133 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.740 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -483.625179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.625179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.461376 (E_RNA) where: Base-Base interactions energy: -366.819 where: short stacking energy: -127.592 Base-Backbone interact. energy: 0.900 local terms energy: -118.541836 where: bonds (distance) C4'-P energy: -22.373 bonds (distance) P-C4' energy: -18.857 flat angles C4'-P-C4' energy: -25.773 flat angles P-C4'-P energy: -12.953 tors. eta vs tors. theta energy: -38.586 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: 10, replica: 5 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -516.942047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.942047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.892485 (E_RNA) where: Base-Base interactions energy: -373.969 where: short stacking energy: -140.357 Base-Backbone interact. energy: -0.000 local terms energy: -143.923212 where: bonds (distance) C4'-P energy: -20.350 bonds (distance) P-C4' energy: -21.500 flat angles C4'-P-C4' energy: -31.381 flat angles P-C4'-P energy: -22.802 tors. eta vs tors. theta energy: -47.890 Dist. restrs. and SS energy: 0.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -594.431892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.431892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.617328 (E_RNA) where: Base-Base interactions energy: -432.149 where: short stacking energy: -165.559 Base-Backbone interact. energy: -0.001 local terms energy: -162.874754 where: bonds (distance) C4'-P energy: -29.434 bonds (distance) P-C4' energy: -31.193 flat angles C4'-P-C4' energy: -27.447 flat angles P-C4'-P energy: -26.167 tors. eta vs tors. theta energy: -48.633 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.407 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -577.459864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.459864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.681722 (E_RNA) where: Base-Base interactions energy: -415.936 where: short stacking energy: -157.253 Base-Backbone interact. energy: -0.001 local terms energy: -161.952992 where: bonds (distance) C4'-P energy: -25.737 bonds (distance) P-C4' energy: -24.478 flat angles C4'-P-C4' energy: -35.639 flat angles P-C4'-P energy: -24.622 tors. eta vs tors. theta energy: -51.477 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -562.336750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.336750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.669433 (E_RNA) where: Base-Base interactions energy: -408.831 where: short stacking energy: -152.351 Base-Backbone interact. energy: -0.003 local terms energy: -153.834859 where: bonds (distance) C4'-P energy: -25.586 bonds (distance) P-C4' energy: -28.345 flat angles C4'-P-C4' energy: -34.452 flat angles P-C4'-P energy: -20.922 tors. eta vs tors. theta energy: -44.530 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: 4, replica: 10 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -570.411663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.411663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.706709 (E_RNA) where: Base-Base interactions energy: -419.090 where: short stacking energy: -166.094 Base-Backbone interact. energy: -0.003 local terms energy: -151.614276 where: bonds (distance) C4'-P energy: -25.316 bonds (distance) P-C4' energy: -27.425 flat angles C4'-P-C4' energy: -28.994 flat angles P-C4'-P energy: -18.035 tors. eta vs tors. theta energy: -51.844 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -555.665121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.665121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.911585 (E_RNA) where: Base-Base interactions energy: -405.667 where: short stacking energy: -151.503 Base-Backbone interact. energy: -0.056 local terms energy: -150.188079 where: bonds (distance) C4'-P energy: -21.218 bonds (distance) P-C4' energy: -28.133 flat angles C4'-P-C4' energy: -33.877 flat angles P-C4'-P energy: -23.899 tors. eta vs tors. theta energy: -43.061 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -566.213818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.213818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.903017 (E_RNA) where: Base-Base interactions energy: -403.626 where: short stacking energy: -152.699 Base-Backbone interact. energy: -0.005 local terms energy: -163.271299 where: bonds (distance) C4'-P energy: -27.457 bonds (distance) P-C4' energy: -31.140 flat angles C4'-P-C4' energy: -31.453 flat angles P-C4'-P energy: -21.952 tors. eta vs tors. theta energy: -51.269 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: 7, replica: 4 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -555.114420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.114420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.039020 (E_RNA) where: Base-Base interactions energy: -407.563 where: short stacking energy: -149.388 Base-Backbone interact. energy: 0.028 local terms energy: -148.503604 where: bonds (distance) C4'-P energy: -27.589 bonds (distance) P-C4' energy: -18.402 flat angles C4'-P-C4' energy: -33.361 flat angles P-C4'-P energy: -20.260 tors. eta vs tors. theta energy: -48.891 Dist. restrs. and SS energy: 0.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -540.515572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.515572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.948132 (E_RNA) where: Base-Base interactions energy: -398.687 where: short stacking energy: -153.606 Base-Backbone interact. energy: -0.010 local terms energy: -142.251834 where: bonds (distance) C4'-P energy: -24.360 bonds (distance) P-C4' energy: -25.539 flat angles C4'-P-C4' energy: -26.987 flat angles P-C4'-P energy: -16.286 tors. eta vs tors. theta energy: -49.080 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: 5 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -533.340411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.340411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.001627 (E_RNA) where: Base-Base interactions energy: -392.290 where: short stacking energy: -149.447 Base-Backbone interact. energy: -0.003 local terms energy: -141.707724 where: bonds (distance) C4'-P energy: -21.307 bonds (distance) P-C4' energy: -22.146 flat angles C4'-P-C4' energy: -29.101 flat angles P-C4'-P energy: -23.465 tors. eta vs tors. theta energy: -45.689 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -466.753576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.753576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.876548 (E_RNA) where: Base-Base interactions energy: -347.488 where: short stacking energy: -123.294 Base-Backbone interact. energy: 0.669 local terms energy: -121.057414 where: bonds (distance) C4'-P energy: -17.064 bonds (distance) P-C4' energy: -30.844 flat angles C4'-P-C4' energy: -27.888 flat angles P-C4'-P energy: -7.671 tors. eta vs tors. theta energy: -37.590 Dist. restrs. and SS energy: 1.123 (S_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: 485 Temperature: 0.900000 Total energy: -589.186958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.186958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.414777 (E_RNA) where: Base-Base interactions energy: -432.843 where: short stacking energy: -164.555 Base-Backbone interact. energy: -0.000 local terms energy: -156.571610 where: bonds (distance) C4'-P energy: -23.327 bonds (distance) P-C4' energy: -26.162 flat angles C4'-P-C4' energy: -32.439 flat angles P-C4'-P energy: -24.800 tors. eta vs tors. theta energy: -49.843 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: 2, replica: 2 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -583.671693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.671693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.755967 (E_RNA) where: Base-Base interactions energy: -416.978 where: short stacking energy: -157.466 Base-Backbone interact. energy: -0.001 local terms energy: -166.866424 where: bonds (distance) C4'-P energy: -27.393 bonds (distance) P-C4' energy: -30.160 flat angles C4'-P-C4' energy: -34.014 flat angles P-C4'-P energy: -24.959 tors. eta vs tors. theta energy: -50.341 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -585.915186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.915186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.063143 (E_RNA) where: Base-Base interactions energy: -428.307 where: short stacking energy: -160.572 Base-Backbone interact. energy: -0.002 local terms energy: -158.450928 where: bonds (distance) C4'-P energy: -26.902 bonds (distance) P-C4' energy: -20.057 flat angles C4'-P-C4' energy: -36.422 flat angles P-C4'-P energy: -24.782 tors. eta vs tors. theta energy: -50.288 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.697 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -557.866097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.866097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.350523 (E_RNA) where: Base-Base interactions energy: -409.754 where: short stacking energy: -156.423 Base-Backbone interact. energy: 0.469 local terms energy: -149.066131 where: bonds (distance) C4'-P energy: -24.388 bonds (distance) P-C4' energy: -26.598 flat angles C4'-P-C4' energy: -30.865 flat angles P-C4'-P energy: -21.324 tors. eta vs tors. theta energy: -45.890 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: 5, replica: 10 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -566.013558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.013558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.497041 (E_RNA) where: Base-Base interactions energy: -415.079 where: short stacking energy: -157.405 Base-Backbone interact. energy: -0.279 local terms energy: -151.139668 where: bonds (distance) C4'-P energy: -20.372 bonds (distance) P-C4' energy: -28.005 flat angles C4'-P-C4' energy: -30.031 flat angles P-C4'-P energy: -24.218 tors. eta vs tors. theta energy: -48.512 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: 6, replica: 4 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -572.293546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.293546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.660661 (E_RNA) where: Base-Base interactions energy: -414.412 where: short stacking energy: -157.818 Base-Backbone interact. energy: -0.289 local terms energy: -158.689902 where: bonds (distance) C4'-P energy: -23.014 bonds (distance) P-C4' energy: -31.391 flat angles C4'-P-C4' energy: -30.564 flat angles P-C4'-P energy: -23.024 tors. eta vs tors. theta energy: -50.697 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.731 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -550.544902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.544902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.048664 (E_RNA) where: Base-Base interactions energy: -405.354 where: short stacking energy: -151.136 Base-Backbone interact. energy: -0.066 local terms energy: -145.627908 where: bonds (distance) C4'-P energy: -21.884 bonds (distance) P-C4' energy: -25.158 flat angles C4'-P-C4' energy: -33.202 flat angles P-C4'-P energy: -17.182 tors. eta vs tors. theta energy: -48.202 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -539.269839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.269839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.451060 (E_RNA) where: Base-Base interactions energy: -392.212 where: short stacking energy: -151.134 Base-Backbone interact. energy: -0.001 local terms energy: -147.238460 where: bonds (distance) C4'-P energy: -29.439 bonds (distance) P-C4' energy: -25.106 flat angles C4'-P-C4' energy: -27.621 flat angles P-C4'-P energy: -15.060 tors. eta vs tors. theta energy: -50.012 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -529.548725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.548725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.778558 (E_RNA) where: Base-Base interactions energy: -385.610 where: short stacking energy: -141.368 Base-Backbone interact. energy: -0.000 local terms energy: -144.168127 where: bonds (distance) C4'-P energy: -20.932 bonds (distance) P-C4' energy: -23.343 flat angles C4'-P-C4' energy: -32.243 flat angles P-C4'-P energy: -22.090 tors. eta vs tors. theta energy: -45.561 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: 10, replica: 6 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -476.409830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.409830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.595307 (E_RNA) where: Base-Base interactions energy: -357.623 where: short stacking energy: -133.762 Base-Backbone interact. energy: 0.844 local terms energy: -120.816892 where: bonds (distance) C4'-P energy: -16.668 bonds (distance) P-C4' energy: -21.970 flat angles C4'-P-C4' energy: -23.265 flat angles P-C4'-P energy: -21.364 tors. eta vs tors. theta energy: -37.551 Dist. restrs. and SS energy: 1.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -585.469158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.469158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.930935 (E_RNA) where: Base-Base interactions energy: -427.001 where: short stacking energy: -167.785 Base-Backbone interact. energy: -0.002 local terms energy: -158.928269 where: bonds (distance) C4'-P energy: -25.305 bonds (distance) P-C4' energy: -29.723 flat angles C4'-P-C4' energy: -30.858 flat angles P-C4'-P energy: -25.609 tors. eta vs tors. theta energy: -47.433 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: 2, replica: 8 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -585.974823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.974823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.119686 (E_RNA) where: Base-Base interactions energy: -423.252 where: short stacking energy: -157.335 Base-Backbone interact. energy: -0.002 local terms energy: -162.865822 where: bonds (distance) C4'-P energy: -28.493 bonds (distance) P-C4' energy: -27.434 flat angles C4'-P-C4' energy: -31.522 flat angles P-C4'-P energy: -25.457 tors. eta vs tors. theta energy: -49.961 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: 3, replica: 3 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -582.316090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.316090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.709880 (E_RNA) where: Base-Base interactions energy: -419.945 where: short stacking energy: -157.576 Base-Backbone interact. energy: -0.004 local terms energy: -163.732238 where: bonds (distance) C4'-P energy: -31.973 bonds (distance) P-C4' energy: -22.007 flat angles C4'-P-C4' energy: -33.896 flat angles P-C4'-P energy: -25.261 tors. eta vs tors. theta energy: -50.597 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.971 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -564.685355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.685355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.334566 (E_RNA) where: Base-Base interactions energy: -415.328 where: short stacking energy: -159.705 Base-Backbone interact. energy: -0.409 local terms energy: -150.340436 where: bonds (distance) C4'-P energy: -28.548 bonds (distance) P-C4' energy: -22.178 flat angles C4'-P-C4' energy: -30.772 flat angles P-C4'-P energy: -21.779 tors. eta vs tors. theta energy: -47.063 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.743 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -559.982547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.982547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.286704 (E_RNA) where: Base-Base interactions energy: -402.455 where: short stacking energy: -146.548 Base-Backbone interact. energy: 0.531 local terms energy: -158.362460 where: bonds (distance) C4'-P energy: -25.518 bonds (distance) P-C4' energy: -32.686 flat angles C4'-P-C4' energy: -29.188 flat angles P-C4'-P energy: -22.994 tors. eta vs tors. theta energy: -47.977 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: 6, replica: 10 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -557.666347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.666347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.175211 (E_RNA) where: Base-Base interactions energy: -401.677 where: short stacking energy: -152.545 Base-Backbone interact. energy: -0.051 local terms energy: -156.447372 where: bonds (distance) C4'-P energy: -28.330 bonds (distance) P-C4' energy: -28.561 flat angles C4'-P-C4' energy: -31.257 flat angles P-C4'-P energy: -20.022 tors. eta vs tors. theta energy: -48.278 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -555.681561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.681561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.464849 (E_RNA) where: Base-Base interactions energy: -403.878 where: short stacking energy: -159.597 Base-Backbone interact. energy: -0.000 local terms energy: -152.586614 where: bonds (distance) C4'-P energy: -20.469 bonds (distance) P-C4' energy: -25.173 flat angles C4'-P-C4' energy: -32.159 flat angles P-C4'-P energy: -23.728 tors. eta vs tors. theta energy: -51.058 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -544.428883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.428883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.733547 (E_RNA) where: Base-Base interactions energy: -404.249 where: short stacking energy: -150.247 Base-Backbone interact. energy: 2.668 local terms energy: -143.153175 where: bonds (distance) C4'-P energy: -20.319 bonds (distance) P-C4' energy: -23.551 flat angles C4'-P-C4' energy: -26.368 flat angles P-C4'-P energy: -23.980 tors. eta vs tors. theta energy: -48.935 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -538.757692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.757692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.387055 (E_RNA) where: Base-Base interactions energy: -392.145 where: short stacking energy: -144.690 Base-Backbone interact. energy: -0.015 local terms energy: -147.226677 where: bonds (distance) C4'-P energy: -23.649 bonds (distance) P-C4' energy: -20.409 flat angles C4'-P-C4' energy: -28.345 flat angles P-C4'-P energy: -22.321 tors. eta vs tors. theta energy: -52.503 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -486.530018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.530018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.929635 (E_RNA) where: Base-Base interactions energy: -354.385 where: short stacking energy: -129.743 Base-Backbone interact. energy: 1.026 local terms energy: -135.570765 where: bonds (distance) C4'-P energy: -23.547 bonds (distance) P-C4' energy: -24.123 flat angles C4'-P-C4' energy: -28.540 flat angles P-C4'-P energy: -20.286 tors. eta vs tors. theta energy: -39.075 Dist. restrs. and SS energy: 2.400 (S_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: 487 Temperature: 0.900000 Total energy: -581.679901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.679901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.873069 (E_RNA) where: Base-Base interactions energy: -425.336 where: short stacking energy: -167.055 Base-Backbone interact. energy: -0.003 local terms energy: -156.534462 where: bonds (distance) C4'-P energy: -25.165 bonds (distance) P-C4' energy: -28.547 flat angles C4'-P-C4' energy: -29.857 flat angles P-C4'-P energy: -26.341 tors. eta vs tors. theta energy: -46.626 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: 3 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -590.084297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.084297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.232296 (E_RNA) where: Base-Base interactions energy: -420.285 where: short stacking energy: -154.859 Base-Backbone interact. energy: -0.001 local terms energy: -170.009014 where: bonds (distance) C4'-P energy: -30.668 bonds (distance) P-C4' energy: -32.266 flat angles C4'-P-C4' energy: -31.837 flat angles P-C4'-P energy: -22.855 tors. eta vs tors. theta energy: -52.384 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -579.225126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.225126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.469862 (E_RNA) where: Base-Base interactions energy: -421.232 where: short stacking energy: -155.975 Base-Backbone interact. energy: -0.001 local terms energy: -158.237434 where: bonds (distance) C4'-P energy: -27.891 bonds (distance) P-C4' energy: -28.664 flat angles C4'-P-C4' energy: -31.409 flat angles P-C4'-P energy: -24.316 tors. eta vs tors. theta energy: -45.957 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: 4, replica: 4 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -582.616870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.616870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.710958 (E_RNA) where: Base-Base interactions energy: -423.732 where: short stacking energy: -162.455 Base-Backbone interact. energy: -0.001 local terms energy: -160.830201 where: bonds (distance) C4'-P energy: -26.082 bonds (distance) P-C4' energy: -28.724 flat angles C4'-P-C4' energy: -33.078 flat angles P-C4'-P energy: -21.887 tors. eta vs tors. theta energy: -51.059 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.853 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -547.120372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.120372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.574696 (E_RNA) where: Base-Base interactions energy: -402.341 where: short stacking energy: -146.316 Base-Backbone interact. energy: -0.038 local terms energy: -145.933693 where: bonds (distance) C4'-P energy: -23.585 bonds (distance) P-C4' energy: -28.775 flat angles C4'-P-C4' energy: -28.547 flat angles P-C4'-P energy: -18.803 tors. eta vs tors. theta energy: -46.224 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.738 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -562.991140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.991140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.132285 (E_RNA) where: Base-Base interactions energy: -400.748 where: short stacking energy: -152.855 Base-Backbone interact. energy: 0.042 local terms energy: -162.426332 where: bonds (distance) C4'-P energy: -26.836 bonds (distance) P-C4' energy: -24.810 flat angles C4'-P-C4' energy: -36.188 flat angles P-C4'-P energy: -24.086 tors. eta vs tors. theta energy: -50.507 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: 7, replica: 5 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -553.425834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.425834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.873875 (E_RNA) where: Base-Base interactions energy: -407.092 where: short stacking energy: -157.638 Base-Backbone interact. energy: 1.034 local terms energy: -147.815916 where: bonds (distance) C4'-P energy: -20.354 bonds (distance) P-C4' energy: -25.468 flat angles C4'-P-C4' energy: -32.407 flat angles P-C4'-P energy: -21.686 tors. eta vs tors. theta energy: -47.901 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: 8, replica: 9 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -539.081340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.081340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.469864 (E_RNA) where: Base-Base interactions energy: -399.123 where: short stacking energy: -154.178 Base-Backbone interact. energy: 0.810 local terms energy: -141.156540 where: bonds (distance) C4'-P energy: -18.369 bonds (distance) P-C4' energy: -19.765 flat angles C4'-P-C4' energy: -29.081 flat angles P-C4'-P energy: -24.697 tors. eta vs tors. theta energy: -49.244 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: 1 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -525.125302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.125302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.840595 (E_RNA) where: Base-Base interactions energy: -386.970 where: short stacking energy: -137.889 Base-Backbone interact. energy: -0.051 local terms energy: -138.819396 where: bonds (distance) C4'-P energy: -18.629 bonds (distance) P-C4' energy: -30.295 flat angles C4'-P-C4' energy: -28.187 flat angles P-C4'-P energy: -15.935 tors. eta vs tors. theta energy: -45.773 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: 10, replica: 6 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -465.642412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.642412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.895870 (E_RNA) where: Base-Base interactions energy: -340.108 where: short stacking energy: -129.166 Base-Backbone interact. energy: 1.389 local terms energy: -130.177637 where: bonds (distance) C4'-P energy: -21.334 bonds (distance) P-C4' energy: -22.303 flat angles C4'-P-C4' energy: -26.617 flat angles P-C4'-P energy: -18.685 tors. eta vs tors. theta energy: -41.238 Dist. restrs. and SS energy: 3.253 (S_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: 488 Temperature: 0.900000 Total energy: -598.808855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.808855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.948631 (E_RNA) where: Base-Base interactions energy: -430.911 where: short stacking energy: -166.047 Base-Backbone interact. energy: -0.000 local terms energy: -168.037602 where: bonds (distance) C4'-P energy: -25.800 bonds (distance) P-C4' energy: -34.451 flat angles C4'-P-C4' energy: -33.066 flat angles P-C4'-P energy: -25.575 tors. eta vs tors. theta energy: -49.146 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: 2 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -572.893270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.893270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.121176 (E_RNA) where: Base-Base interactions energy: -433.664 where: short stacking energy: -163.371 Base-Backbone interact. energy: -0.001 local terms energy: -142.224008 where: bonds (distance) C4'-P energy: -23.080 bonds (distance) P-C4' energy: -17.166 flat angles C4'-P-C4' energy: -30.626 flat angles P-C4'-P energy: -21.224 tors. eta vs tors. theta energy: -50.127 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.767 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -588.253127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.253127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.335776 (E_RNA) where: Base-Base interactions energy: -429.241 where: short stacking energy: -169.635 Base-Backbone interact. energy: -0.001 local terms energy: -159.093044 where: bonds (distance) C4'-P energy: -27.401 bonds (distance) P-C4' energy: -26.905 flat angles C4'-P-C4' energy: -30.168 flat angles P-C4'-P energy: -23.982 tors. eta vs tors. theta energy: -50.637 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: 4, replica: 8 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -562.109567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.109567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.584829 (E_RNA) where: Base-Base interactions energy: -397.007 where: short stacking energy: -143.457 Base-Backbone interact. energy: -0.001 local terms energy: -165.576812 where: bonds (distance) C4'-P energy: -32.218 bonds (distance) P-C4' energy: -26.585 flat angles C4'-P-C4' energy: -34.038 flat angles P-C4'-P energy: -24.514 tors. eta vs tors. theta energy: -48.221 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: 10 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -568.549259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.549259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.823650 (E_RNA) where: Base-Base interactions energy: -410.925 where: short stacking energy: -153.577 Base-Backbone interact. energy: -0.010 local terms energy: -157.888290 where: bonds (distance) C4'-P energy: -28.200 bonds (distance) P-C4' energy: -25.770 flat angles C4'-P-C4' energy: -28.552 flat angles P-C4'-P energy: -24.443 tors. eta vs tors. theta energy: -50.923 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: 6, replica: 7 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -544.379365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.379365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.655536 (E_RNA) where: Base-Base interactions energy: -401.812 where: short stacking energy: -148.226 Base-Backbone interact. energy: 0.297 local terms energy: -143.140608 where: bonds (distance) C4'-P energy: -20.559 bonds (distance) P-C4' energy: -26.219 flat angles C4'-P-C4' energy: -27.064 flat angles P-C4'-P energy: -24.129 tors. eta vs tors. theta energy: -45.170 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -548.351302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.351302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.536559 (E_RNA) where: Base-Base interactions energy: -386.361 where: short stacking energy: -144.264 Base-Backbone interact. energy: -0.004 local terms energy: -162.171870 where: bonds (distance) C4'-P energy: -24.874 bonds (distance) P-C4' energy: -28.166 flat angles C4'-P-C4' energy: -31.482 flat angles P-C4'-P energy: -27.761 tors. eta vs tors. theta energy: -49.888 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: 5 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -538.720817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.720817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.562960 (E_RNA) where: Base-Base interactions energy: -385.337 where: short stacking energy: -147.720 Base-Backbone interact. energy: -0.003 local terms energy: -154.222884 where: bonds (distance) C4'-P energy: -21.949 bonds (distance) P-C4' energy: -33.201 flat angles C4'-P-C4' energy: -29.871 flat angles P-C4'-P energy: -19.105 tors. eta vs tors. theta energy: -50.096 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: 9, replica: 1 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -522.781926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.781926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.543217 (E_RNA) where: Base-Base interactions energy: -392.296 where: short stacking energy: -149.559 Base-Backbone interact. energy: -0.130 local terms energy: -131.116985 where: bonds (distance) C4'-P energy: -19.876 bonds (distance) P-C4' energy: -24.375 flat angles C4'-P-C4' energy: -23.193 flat angles P-C4'-P energy: -17.516 tors. eta vs tors. theta energy: -46.157 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -471.079157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.079157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.083532 (E_RNA) where: Base-Base interactions energy: -352.426 where: short stacking energy: -126.751 Base-Backbone interact. energy: 0.625 local terms energy: -120.282412 where: bonds (distance) C4'-P energy: -20.000 bonds (distance) P-C4' energy: -23.235 flat angles C4'-P-C4' energy: -18.591 flat angles P-C4'-P energy: -20.959 tors. eta vs tors. theta energy: -37.497 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -596.216494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.216494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.611235 (E_RNA) where: Base-Base interactions energy: -424.912 where: short stacking energy: -163.008 Base-Backbone interact. energy: -0.002 local terms energy: -171.697761 where: bonds (distance) C4'-P energy: -27.829 bonds (distance) P-C4' energy: -33.343 flat angles C4'-P-C4' energy: -33.180 flat angles P-C4'-P energy: -25.342 tors. eta vs tors. theta energy: -52.003 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -586.000013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.000013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.246102 (E_RNA) where: Base-Base interactions energy: -424.818 where: short stacking energy: -159.899 Base-Backbone interact. energy: -0.001 local terms energy: -161.427194 where: bonds (distance) C4'-P energy: -28.678 bonds (distance) P-C4' energy: -27.161 flat angles C4'-P-C4' energy: -32.426 flat angles P-C4'-P energy: -23.679 tors. eta vs tors. theta energy: -49.482 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: 3, replica: 2 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -567.795827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.795827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.914886 (E_RNA) where: Base-Base interactions energy: -420.529 where: short stacking energy: -161.677 Base-Backbone interact. energy: -0.001 local terms energy: -147.777761 where: bonds (distance) C4'-P energy: -22.169 bonds (distance) P-C4' energy: -21.250 flat angles C4'-P-C4' energy: -29.168 flat angles P-C4'-P energy: -26.081 tors. eta vs tors. theta energy: -49.110 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.393 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -564.837833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.837833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.204547 (E_RNA) where: Base-Base interactions energy: -422.102 where: short stacking energy: -159.684 Base-Backbone interact. energy: -0.002 local terms energy: -143.099997 where: bonds (distance) C4'-P energy: -19.768 bonds (distance) P-C4' energy: -25.032 flat angles C4'-P-C4' energy: -27.839 flat angles P-C4'-P energy: -23.128 tors. eta vs tors. theta energy: -47.333 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: 5, replica: 8 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -554.002184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.002184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.381780 (E_RNA) where: Base-Base interactions energy: -390.165 where: short stacking energy: -142.005 Base-Backbone interact. energy: -0.001 local terms energy: -164.285647 where: bonds (distance) C4'-P energy: -28.313 bonds (distance) P-C4' energy: -31.507 flat angles C4'-P-C4' energy: -32.257 flat angles P-C4'-P energy: -26.001 tors. eta vs tors. theta energy: -46.208 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -559.718885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.718885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.098188 (E_RNA) where: Base-Base interactions energy: -403.053 where: short stacking energy: -148.273 Base-Backbone interact. energy: -0.001 local terms energy: -157.648005 where: bonds (distance) C4'-P energy: -22.705 bonds (distance) P-C4' energy: -32.859 flat angles C4'-P-C4' energy: -31.308 flat angles P-C4'-P energy: -23.058 tors. eta vs tors. theta energy: -47.718 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.604 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -532.524998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.524998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.286137 (E_RNA) where: Base-Base interactions energy: -394.649 where: short stacking energy: -148.457 Base-Backbone interact. energy: -0.157 local terms energy: -138.480162 where: bonds (distance) C4'-P energy: -21.562 bonds (distance) P-C4' energy: -20.621 flat angles C4'-P-C4' energy: -29.329 flat angles P-C4'-P energy: -20.056 tors. eta vs tors. theta energy: -46.912 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -549.344182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.344182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.627982 (E_RNA) where: Base-Base interactions energy: -405.586 where: short stacking energy: -152.229 Base-Backbone interact. energy: -0.001 local terms energy: -144.041226 where: bonds (distance) C4'-P energy: -17.526 bonds (distance) P-C4' energy: -26.587 flat angles C4'-P-C4' energy: -28.249 flat angles P-C4'-P energy: -20.845 tors. eta vs tors. theta energy: -50.834 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -526.597984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.597984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.828752 (E_RNA) where: Base-Base interactions energy: -390.399 where: short stacking energy: -153.962 Base-Backbone interact. energy: -0.031 local terms energy: -136.398409 where: bonds (distance) C4'-P energy: -25.127 bonds (distance) P-C4' energy: -16.479 flat angles C4'-P-C4' energy: -28.608 flat angles P-C4'-P energy: -17.575 tors. eta vs tors. theta energy: -48.609 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: 6 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -473.392935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.392935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.360752 (E_RNA) where: Base-Base interactions energy: -351.098 where: short stacking energy: -131.190 Base-Backbone interact. energy: 1.289 local terms energy: -125.551372 where: bonds (distance) C4'-P energy: -22.125 bonds (distance) P-C4' energy: -27.988 flat angles C4'-P-C4' energy: -26.203 flat angles P-C4'-P energy: -12.812 tors. eta vs tors. theta energy: -36.423 Dist. restrs. and SS energy: 1.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -597.310149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.310149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.425467 (E_RNA) where: Base-Base interactions energy: -422.765 where: short stacking energy: -160.983 Base-Backbone interact. energy: -0.001 local terms energy: -174.658959 where: bonds (distance) C4'-P energy: -28.424 bonds (distance) P-C4' energy: -31.766 flat angles C4'-P-C4' energy: -33.084 flat angles P-C4'-P energy: -28.300 tors. eta vs tors. theta energy: -53.085 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: 3 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -587.654015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.654015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.859319 (E_RNA) where: Base-Base interactions energy: -430.506 where: short stacking energy: -165.553 Base-Backbone interact. energy: -0.001 local terms energy: -157.352131 where: bonds (distance) C4'-P energy: -23.879 bonds (distance) P-C4' energy: -24.954 flat angles C4'-P-C4' energy: -31.359 flat angles P-C4'-P energy: -26.649 tors. eta vs tors. theta energy: -50.512 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -583.319646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.319646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.032613 (E_RNA) where: Base-Base interactions energy: -417.994 where: short stacking energy: -157.460 Base-Backbone interact. energy: -0.000 local terms energy: -166.038049 where: bonds (distance) C4'-P energy: -29.176 bonds (distance) P-C4' energy: -31.053 flat angles C4'-P-C4' energy: -30.791 flat angles P-C4'-P energy: -25.041 tors. eta vs tors. theta energy: -49.977 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -566.692654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.692654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.847159 (E_RNA) where: Base-Base interactions energy: -415.877 where: short stacking energy: -157.845 Base-Backbone interact. energy: -0.238 local terms energy: -150.731925 where: bonds (distance) C4'-P energy: -18.209 bonds (distance) P-C4' energy: -27.591 flat angles C4'-P-C4' energy: -33.101 flat angles P-C4'-P energy: -22.044 tors. eta vs tors. theta energy: -49.786 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: 9 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -558.371154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.371154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.641528 (E_RNA) where: Base-Base interactions energy: -408.454 where: short stacking energy: -151.015 Base-Backbone interact. energy: -0.001 local terms energy: -152.787916 where: bonds (distance) C4'-P energy: -23.174 bonds (distance) P-C4' energy: -31.245 flat angles C4'-P-C4' energy: -27.695 flat angles P-C4'-P energy: -23.127 tors. eta vs tors. theta energy: -47.545 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.601 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -555.022062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.022062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.474019 (E_RNA) where: Base-Base interactions energy: -411.150 where: short stacking energy: -157.899 Base-Backbone interact. energy: -0.001 local terms energy: -144.323053 where: bonds (distance) C4'-P energy: -26.951 bonds (distance) P-C4' energy: -16.089 flat angles C4'-P-C4' energy: -28.433 flat angles P-C4'-P energy: -23.379 tors. eta vs tors. theta energy: -49.471 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: 7, replica: 5 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -537.199400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.199400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.800518 (E_RNA) where: Base-Base interactions energy: -387.736 where: short stacking energy: -146.164 Base-Backbone interact. energy: -0.086 local terms energy: -149.977751 where: bonds (distance) C4'-P energy: -22.542 bonds (distance) P-C4' energy: -27.217 flat angles C4'-P-C4' energy: -31.370 flat angles P-C4'-P energy: -20.035 tors. eta vs tors. theta energy: -48.814 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -533.501163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.501163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.858235 (E_RNA) where: Base-Base interactions energy: -390.236 where: short stacking energy: -145.368 Base-Backbone interact. energy: -0.010 local terms energy: -143.612587 where: bonds (distance) C4'-P energy: -23.739 bonds (distance) P-C4' energy: -23.263 flat angles C4'-P-C4' energy: -27.546 flat angles P-C4'-P energy: -21.267 tors. eta vs tors. theta energy: -47.798 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: 9, replica: 1 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -527.100211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.100211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.561523 (E_RNA) where: Base-Base interactions energy: -400.057 where: short stacking energy: -152.086 Base-Backbone interact. energy: -0.183 local terms energy: -127.322107 where: bonds (distance) C4'-P energy: -8.292 bonds (distance) P-C4' energy: -22.272 flat angles C4'-P-C4' energy: -27.737 flat angles P-C4'-P energy: -20.404 tors. eta vs tors. theta energy: -48.617 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: 10, replica: 6 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -471.700842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.700842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.336010 (E_RNA) where: Base-Base interactions energy: -357.994 where: short stacking energy: -138.370 Base-Backbone interact. energy: -0.597 local terms energy: -117.744730 where: bonds (distance) C4'-P energy: -19.135 bonds (distance) P-C4' energy: -18.090 flat angles C4'-P-C4' energy: -27.270 flat angles P-C4'-P energy: -16.212 tors. eta vs tors. theta energy: -37.037 Dist. restrs. and SS energy: 4.635 (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: 4 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -594.970688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.970688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.162227 (E_RNA) where: Base-Base interactions energy: -425.880 where: short stacking energy: -161.575 Base-Backbone interact. energy: -0.000 local terms energy: -170.028603 where: bonds (distance) C4'-P energy: -32.979 bonds (distance) P-C4' energy: -25.787 flat angles C4'-P-C4' energy: -34.685 flat angles P-C4'-P energy: -28.303 tors. eta vs tors. theta energy: -48.274 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.746 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -585.377939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.377939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.595394 (E_RNA) where: Base-Base interactions energy: -429.020 where: short stacking energy: -168.754 Base-Backbone interact. energy: -0.001 local terms energy: -156.574458 where: bonds (distance) C4'-P energy: -23.585 bonds (distance) P-C4' energy: -23.262 flat angles C4'-P-C4' energy: -33.933 flat angles P-C4'-P energy: -25.161 tors. eta vs tors. theta energy: -50.633 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: 3 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -582.350305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.350305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.685069 (E_RNA) where: Base-Base interactions energy: -420.145 where: short stacking energy: -163.017 Base-Backbone interact. energy: -0.011 local terms energy: -162.528736 where: bonds (distance) C4'-P energy: -24.437 bonds (distance) P-C4' energy: -28.570 flat angles C4'-P-C4' energy: -34.866 flat angles P-C4'-P energy: -22.492 tors. eta vs tors. theta energy: -52.164 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: 2 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -566.992317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.992317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.050250 (E_RNA) where: Base-Base interactions energy: -414.857 where: short stacking energy: -157.884 Base-Backbone interact. energy: -0.005 local terms energy: -152.188478 where: bonds (distance) C4'-P energy: -21.873 bonds (distance) P-C4' energy: -28.556 flat angles C4'-P-C4' energy: -27.627 flat angles P-C4'-P energy: -25.883 tors. eta vs tors. theta energy: -48.249 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: 5, replica: 9 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -558.760854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.760854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.059214 (E_RNA) where: Base-Base interactions energy: -404.539 where: short stacking energy: -151.767 Base-Backbone interact. energy: -0.014 local terms energy: -154.505977 where: bonds (distance) C4'-P energy: -25.255 bonds (distance) P-C4' energy: -28.196 flat angles C4'-P-C4' energy: -30.299 flat angles P-C4'-P energy: -21.071 tors. eta vs tors. theta energy: -49.684 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: 5 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -551.097054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.097054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.323021 (E_RNA) where: Base-Base interactions energy: -411.264 where: short stacking energy: -154.410 Base-Backbone interact. energy: -0.002 local terms energy: -141.491543 where: bonds (distance) C4'-P energy: -22.666 bonds (distance) P-C4' energy: -23.096 flat angles C4'-P-C4' energy: -25.544 flat angles P-C4'-P energy: -21.151 tors. eta vs tors. theta energy: -49.035 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.434 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -544.899085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.899085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.231665 (E_RNA) where: Base-Base interactions energy: -403.392 where: short stacking energy: -153.109 Base-Backbone interact. energy: -0.002 local terms energy: -142.119487 where: bonds (distance) C4'-P energy: -21.630 bonds (distance) P-C4' energy: -25.386 flat angles C4'-P-C4' energy: -26.907 flat angles P-C4'-P energy: -21.368 tors. eta vs tors. theta energy: -46.829 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.282 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -541.490956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.490956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.169750 (E_RNA) where: Base-Base interactions energy: -388.511 where: short stacking energy: -146.688 Base-Backbone interact. energy: -0.123 local terms energy: -153.535182 where: bonds (distance) C4'-P energy: -27.959 bonds (distance) P-C4' energy: -29.187 flat angles C4'-P-C4' energy: -26.969 flat angles P-C4'-P energy: -21.670 tors. eta vs tors. theta energy: -47.749 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -524.590156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.590156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.056243 (E_RNA) where: Base-Base interactions energy: -386.600 where: short stacking energy: -140.882 Base-Backbone interact. energy: 2.918 local terms energy: -141.375033 where: bonds (distance) C4'-P energy: -18.755 bonds (distance) P-C4' energy: -20.197 flat angles C4'-P-C4' energy: -32.567 flat angles P-C4'-P energy: -22.720 tors. eta vs tors. theta energy: -47.136 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: 10, replica: 6 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -459.158498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.158498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.866721 (E_RNA) where: Base-Base interactions energy: -343.090 where: short stacking energy: -136.036 Base-Backbone interact. energy: -0.255 local terms energy: -117.521490 where: bonds (distance) C4'-P energy: -24.880 bonds (distance) P-C4' energy: -19.356 flat angles C4'-P-C4' energy: -22.472 flat angles P-C4'-P energy: -14.716 tors. eta vs tors. theta energy: -36.098 Dist. restrs. and SS energy: 1.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -592.206548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.206548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.582835 (E_RNA) where: Base-Base interactions energy: -423.195 where: short stacking energy: -161.084 Base-Backbone interact. energy: -0.044 local terms energy: -170.100788 where: bonds (distance) C4'-P energy: -29.922 bonds (distance) P-C4' energy: -29.924 flat angles C4'-P-C4' energy: -31.512 flat angles P-C4'-P energy: -27.747 tors. eta vs tors. theta energy: -50.996 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.757 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -586.556964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.556964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.840144 (E_RNA) where: Base-Base interactions energy: -426.791 where: short stacking energy: -165.798 Base-Backbone interact. energy: -0.002 local terms energy: -160.046301 where: bonds (distance) C4'-P energy: -26.466 bonds (distance) P-C4' energy: -25.760 flat angles C4'-P-C4' energy: -29.349 flat angles P-C4'-P energy: -27.996 tors. eta vs tors. theta energy: -50.474 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: 3 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -574.347664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.347664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.637434 (E_RNA) where: Base-Base interactions energy: -415.965 where: short stacking energy: -161.234 Base-Backbone interact. energy: 0.104 local terms energy: -158.776354 where: bonds (distance) C4'-P energy: -25.218 bonds (distance) P-C4' energy: -26.034 flat angles C4'-P-C4' energy: -34.353 flat angles P-C4'-P energy: -23.515 tors. eta vs tors. theta energy: -49.656 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -561.577838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.577838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.266643 (E_RNA) where: Base-Base interactions energy: -412.763 where: short stacking energy: -155.208 Base-Backbone interact. energy: -0.008 local terms energy: -149.495565 where: bonds (distance) C4'-P energy: -26.400 bonds (distance) P-C4' energy: -27.686 flat angles C4'-P-C4' energy: -29.083 flat angles P-C4'-P energy: -16.062 tors. eta vs tors. theta energy: -50.265 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -550.029045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.029045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.187883 (E_RNA) where: Base-Base interactions energy: -407.735 where: short stacking energy: -155.265 Base-Backbone interact. energy: -0.001 local terms energy: -142.451959 where: bonds (distance) C4'-P energy: -28.536 bonds (distance) P-C4' energy: -24.864 flat angles C4'-P-C4' energy: -23.131 flat angles P-C4'-P energy: -19.182 tors. eta vs tors. theta energy: -46.740 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -544.013659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.013659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.179999 (E_RNA) where: Base-Base interactions energy: -404.743 where: short stacking energy: -151.353 Base-Backbone interact. energy: -0.001 local terms energy: -139.603480 where: bonds (distance) C4'-P energy: -23.703 bonds (distance) P-C4' energy: -25.257 flat angles C4'-P-C4' energy: -26.351 flat angles P-C4'-P energy: -17.568 tors. eta vs tors. theta energy: -46.724 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.168 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -550.606662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.606662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.622726 (E_RNA) where: Base-Base interactions energy: -406.721 where: short stacking energy: -154.207 Base-Backbone interact. energy: -0.001 local terms energy: -143.900251 where: bonds (distance) C4'-P energy: -17.305 bonds (distance) P-C4' energy: -30.653 flat angles C4'-P-C4' energy: -28.447 flat angles P-C4'-P energy: -19.969 tors. eta vs tors. theta energy: -47.526 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -544.194059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.194059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.429614 (E_RNA) where: Base-Base interactions energy: -393.412 where: short stacking energy: -146.663 Base-Backbone interact. energy: -0.000 local terms energy: -151.017125 where: bonds (distance) C4'-P energy: -26.072 bonds (distance) P-C4' energy: -26.569 flat angles C4'-P-C4' energy: -27.193 flat angles P-C4'-P energy: -23.105 tors. eta vs tors. theta energy: -48.079 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: 9, replica: 1 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -523.050396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.050396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.665644 (E_RNA) where: Base-Base interactions energy: -387.653 where: short stacking energy: -148.972 Base-Backbone interact. energy: -0.004 local terms energy: -136.008432 where: bonds (distance) C4'-P energy: -26.209 bonds (distance) P-C4' energy: -27.673 flat angles C4'-P-C4' energy: -23.619 flat angles P-C4'-P energy: -11.424 tors. eta vs tors. theta energy: -47.083 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -448.165594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.165594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.456154 (E_RNA) where: Base-Base interactions energy: -326.870 where: short stacking energy: -118.669 Base-Backbone interact. energy: -0.875 local terms energy: -122.710622 where: bonds (distance) C4'-P energy: -14.903 bonds (distance) P-C4' energy: -28.611 flat angles C4'-P-C4' energy: -26.926 flat angles P-C4'-P energy: -15.870 tors. eta vs tors. theta energy: -36.400 Dist. restrs. and SS energy: 2.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -595.211720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.211720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.249569 (E_RNA) where: Base-Base interactions energy: -430.569 where: short stacking energy: -166.362 Base-Backbone interact. energy: -0.000 local terms energy: -166.510427 where: bonds (distance) C4'-P energy: -25.577 bonds (distance) P-C4' energy: -29.092 flat angles C4'-P-C4' energy: -34.843 flat angles P-C4'-P energy: -26.558 tors. eta vs tors. theta energy: -50.441 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.830 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -586.229755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.229755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.471190 (E_RNA) where: Base-Base interactions energy: -426.241 where: short stacking energy: -164.306 Base-Backbone interact. energy: -0.009 local terms energy: -160.221034 where: bonds (distance) C4'-P energy: -27.572 bonds (distance) P-C4' energy: -28.469 flat angles C4'-P-C4' energy: -32.423 flat angles P-C4'-P energy: -22.049 tors. eta vs tors. theta energy: -49.709 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -580.150998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.150998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.426696 (E_RNA) where: Base-Base interactions energy: -425.855 where: short stacking energy: -167.832 Base-Backbone interact. energy: -0.018 local terms energy: -154.554047 where: bonds (distance) C4'-P energy: -25.412 bonds (distance) P-C4' energy: -27.454 flat angles C4'-P-C4' energy: -32.368 flat angles P-C4'-P energy: -18.694 tors. eta vs tors. theta energy: -50.626 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: 9 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -577.374460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.374460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.707929 (E_RNA) where: Base-Base interactions energy: -424.533 where: short stacking energy: -164.434 Base-Backbone interact. energy: -0.167 local terms energy: -153.008311 where: bonds (distance) C4'-P energy: -29.213 bonds (distance) P-C4' energy: -26.909 flat angles C4'-P-C4' energy: -29.721 flat angles P-C4'-P energy: -16.825 tors. eta vs tors. theta energy: -50.339 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: 493 Temperature: 1.100000 Total energy: -572.596894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.596894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.804238 (E_RNA) where: Base-Base interactions energy: -425.819 where: short stacking energy: -158.501 Base-Backbone interact. energy: -0.002 local terms energy: -146.982414 where: bonds (distance) C4'-P energy: -23.913 bonds (distance) P-C4' energy: -24.079 flat angles C4'-P-C4' energy: -28.801 flat angles P-C4'-P energy: -17.502 tors. eta vs tors. theta energy: -52.688 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: 8 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -567.253585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.253585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.715630 (E_RNA) where: Base-Base interactions energy: -418.104 where: short stacking energy: -158.458 Base-Backbone interact. energy: -0.321 local terms energy: -149.291223 where: bonds (distance) C4'-P energy: -23.593 bonds (distance) P-C4' energy: -23.311 flat angles C4'-P-C4' energy: -28.533 flat angles P-C4'-P energy: -24.956 tors. eta vs tors. theta energy: -48.898 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: 7, replica: 5 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -533.260933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.260933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.805473 (E_RNA) where: Base-Base interactions energy: -388.113 where: short stacking energy: -143.641 Base-Backbone interact. energy: -0.123 local terms energy: -145.568903 where: bonds (distance) C4'-P energy: -28.698 bonds (distance) P-C4' energy: -25.794 flat angles C4'-P-C4' energy: -27.390 flat angles P-C4'-P energy: -19.229 tors. eta vs tors. theta energy: -44.458 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -550.610692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.610692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.822214 (E_RNA) where: Base-Base interactions energy: -390.080 where: short stacking energy: -143.191 Base-Backbone interact. energy: -0.044 local terms energy: -160.698227 where: bonds (distance) C4'-P energy: -30.307 bonds (distance) P-C4' energy: -24.776 flat angles C4'-P-C4' energy: -30.814 flat angles P-C4'-P energy: -24.493 tors. eta vs tors. theta energy: -50.309 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: 1 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -517.947203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.947203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.700352 (E_RNA) where: Base-Base interactions energy: -385.713 where: short stacking energy: -145.963 Base-Backbone interact. energy: -0.007 local terms energy: -132.980678 where: bonds (distance) C4'-P energy: -18.720 bonds (distance) P-C4' energy: -19.898 flat angles C4'-P-C4' energy: -24.994 flat angles P-C4'-P energy: -21.150 tors. eta vs tors. theta energy: -48.218 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -476.308585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.308585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.311387 (E_RNA) where: Base-Base interactions energy: -352.631 where: short stacking energy: -133.793 Base-Backbone interact. energy: -0.007 local terms energy: -125.673496 where: bonds (distance) C4'-P energy: -13.805 bonds (distance) P-C4' energy: -22.476 flat angles C4'-P-C4' energy: -30.464 flat angles P-C4'-P energy: -19.039 tors. eta vs tors. theta energy: -39.890 Dist. restrs. and SS energy: 2.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -589.994693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.994693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.574460 (E_RNA) where: Base-Base interactions energy: -425.208 where: short stacking energy: -166.486 Base-Backbone interact. energy: -0.002 local terms energy: -165.363955 where: bonds (distance) C4'-P energy: -25.639 bonds (distance) P-C4' energy: -29.524 flat angles C4'-P-C4' energy: -34.248 flat angles P-C4'-P energy: -25.310 tors. eta vs tors. theta energy: -50.643 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: 2, replica: 4 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -583.348237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.348237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.699413 (E_RNA) where: Base-Base interactions energy: -428.117 where: short stacking energy: -160.781 Base-Backbone interact. energy: -0.001 local terms energy: -155.581703 where: bonds (distance) C4'-P energy: -20.828 bonds (distance) P-C4' energy: -26.601 flat angles C4'-P-C4' energy: -31.851 flat angles P-C4'-P energy: -25.362 tors. eta vs tors. theta energy: -50.940 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: 9 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -582.381604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.381604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.557262 (E_RNA) where: Base-Base interactions energy: -421.634 where: short stacking energy: -160.186 Base-Backbone interact. energy: -0.211 local terms energy: -160.711774 where: bonds (distance) C4'-P energy: -27.957 bonds (distance) P-C4' energy: -23.895 flat angles C4'-P-C4' energy: -34.590 flat angles P-C4'-P energy: -23.844 tors. eta vs tors. theta energy: -50.425 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: 494 Temperature: 1.050000 Total energy: -578.042898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.042898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.278172 (E_RNA) where: Base-Base interactions energy: -425.017 where: short stacking energy: -163.080 Base-Backbone interact. energy: -0.001 local terms energy: -153.260235 where: bonds (distance) C4'-P energy: -26.951 bonds (distance) P-C4' energy: -27.887 flat angles C4'-P-C4' energy: -25.157 flat angles P-C4'-P energy: -23.029 tors. eta vs tors. theta energy: -50.235 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: 5, replica: 8 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -559.078408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.078408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.279047 (E_RNA) where: Base-Base interactions energy: -402.154 where: short stacking energy: -150.897 Base-Backbone interact. energy: -0.003 local terms energy: -157.122423 where: bonds (distance) C4'-P energy: -25.946 bonds (distance) P-C4' energy: -28.637 flat angles C4'-P-C4' energy: -29.307 flat angles P-C4'-P energy: -23.922 tors. eta vs tors. theta energy: -49.310 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: 494 Temperature: 1.150000 Total energy: -552.968292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.968292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.273753 (E_RNA) where: Base-Base interactions energy: -405.850 where: short stacking energy: -155.903 Base-Backbone interact. energy: -0.001 local terms energy: -147.852598 where: bonds (distance) C4'-P energy: -19.895 bonds (distance) P-C4' energy: -29.288 flat angles C4'-P-C4' energy: -28.391 flat angles P-C4'-P energy: -22.601 tors. eta vs tors. theta energy: -47.678 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.429 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -537.399735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.399735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.930936 (E_RNA) where: Base-Base interactions energy: -396.984 where: short stacking energy: -145.325 Base-Backbone interact. energy: -0.122 local terms energy: -140.824269 where: bonds (distance) C4'-P energy: -17.884 bonds (distance) P-C4' energy: -28.168 flat angles C4'-P-C4' energy: -29.140 flat angles P-C4'-P energy: -19.315 tors. eta vs tors. theta energy: -46.317 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: 8, replica: 7 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -532.699501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.699501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.300729 (E_RNA) where: Base-Base interactions energy: -390.432 where: short stacking energy: -147.130 Base-Backbone interact. energy: -0.004 local terms energy: -143.321196 where: bonds (distance) C4'-P energy: -24.340 bonds (distance) P-C4' energy: -23.854 flat angles C4'-P-C4' energy: -25.581 flat angles P-C4'-P energy: -22.034 tors. eta vs tors. theta energy: -47.512 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.457 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -507.666400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.666400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.127730 (E_RNA) where: Base-Base interactions energy: -383.514 where: short stacking energy: -138.996 Base-Backbone interact. energy: -0.006 local terms energy: -124.608456 where: bonds (distance) C4'-P energy: -23.233 bonds (distance) P-C4' energy: -16.736 flat angles C4'-P-C4' energy: -22.980 flat angles P-C4'-P energy: -20.487 tors. eta vs tors. theta energy: -41.173 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: 10, replica: 6 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -461.983544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.983544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.339216 (E_RNA) where: Base-Base interactions energy: -338.395 where: short stacking energy: -129.249 Base-Backbone interact. energy: 1.048 local terms energy: -126.992090 where: bonds (distance) C4'-P energy: -25.933 bonds (distance) P-C4' energy: -21.578 flat angles C4'-P-C4' energy: -27.526 flat angles P-C4'-P energy: -15.950 tors. eta vs tors. theta energy: -36.004 Dist. restrs. and SS energy: 2.356 (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: 3 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -590.819326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.819326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.055191 (E_RNA) where: Base-Base interactions energy: -432.028 where: short stacking energy: -163.893 Base-Backbone interact. energy: -0.003 local terms energy: -159.024084 where: bonds (distance) C4'-P energy: -25.389 bonds (distance) P-C4' energy: -32.637 flat angles C4'-P-C4' energy: -26.916 flat angles P-C4'-P energy: -23.906 tors. eta vs tors. theta energy: -50.176 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: 4 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -589.554963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.554963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.864019 (E_RNA) where: Base-Base interactions energy: -426.908 where: short stacking energy: -164.248 Base-Backbone interact. energy: -0.001 local terms energy: -163.023504 where: bonds (distance) C4'-P energy: -26.025 bonds (distance) P-C4' energy: -24.489 flat angles C4'-P-C4' energy: -35.958 flat angles P-C4'-P energy: -26.368 tors. eta vs tors. theta energy: -50.183 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -579.399158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.399158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.569764 (E_RNA) where: Base-Base interactions energy: -424.722 where: short stacking energy: -162.181 Base-Backbone interact. energy: -0.002 local terms energy: -154.846455 where: bonds (distance) C4'-P energy: -29.444 bonds (distance) P-C4' energy: -17.448 flat angles C4'-P-C4' energy: -29.668 flat angles P-C4'-P energy: -27.347 tors. eta vs tors. theta energy: -50.940 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: 10 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -570.379158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.379158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.051343 (E_RNA) where: Base-Base interactions energy: -411.725 where: short stacking energy: -161.311 Base-Backbone interact. energy: -0.001 local terms energy: -159.325190 where: bonds (distance) C4'-P energy: -21.382 bonds (distance) P-C4' energy: -30.510 flat angles C4'-P-C4' energy: -34.539 flat angles P-C4'-P energy: -21.893 tors. eta vs tors. theta energy: -51.001 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: 5, replica: 8 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -570.665315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.665315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.876141 (E_RNA) where: Base-Base interactions energy: -420.540 where: short stacking energy: -160.224 Base-Backbone interact. energy: -0.016 local terms energy: -150.320040 where: bonds (distance) C4'-P energy: -20.241 bonds (distance) P-C4' energy: -27.064 flat angles C4'-P-C4' energy: -30.992 flat angles P-C4'-P energy: -24.329 tors. eta vs tors. theta energy: -47.693 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: 5 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -556.654883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.654883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.059085 (E_RNA) where: Base-Base interactions energy: -414.308 where: short stacking energy: -160.448 Base-Backbone interact. energy: -0.003 local terms energy: -142.747591 where: bonds (distance) C4'-P energy: -23.549 bonds (distance) P-C4' energy: -30.238 flat angles C4'-P-C4' energy: -26.656 flat angles P-C4'-P energy: -16.226 tors. eta vs tors. theta energy: -46.078 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -554.170692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.170692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.689873 (E_RNA) where: Base-Base interactions energy: -408.054 where: short stacking energy: -151.684 Base-Backbone interact. energy: -0.009 local terms energy: -146.627086 where: bonds (distance) C4'-P energy: -26.378 bonds (distance) P-C4' energy: -23.974 flat angles C4'-P-C4' energy: -28.416 flat angles P-C4'-P energy: -20.337 tors. eta vs tors. theta energy: -47.521 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -549.174255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.174255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.696430 (E_RNA) where: Base-Base interactions energy: -403.134 where: short stacking energy: -153.347 Base-Backbone interact. energy: -0.006 local terms energy: -146.556443 where: bonds (distance) C4'-P energy: -24.918 bonds (distance) P-C4' energy: -20.242 flat angles C4'-P-C4' energy: -27.205 flat angles P-C4'-P energy: -25.069 tors. eta vs tors. theta energy: -49.122 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: 1 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -472.430007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.430007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.154514 (E_RNA) where: Base-Base interactions energy: -354.811 where: short stacking energy: -129.944 Base-Backbone interact. energy: -0.121 local terms energy: -119.222785 where: bonds (distance) C4'-P energy: -17.731 bonds (distance) P-C4' energy: -20.901 flat angles C4'-P-C4' energy: -26.160 flat angles P-C4'-P energy: -17.741 tors. eta vs tors. theta energy: -36.690 Dist. restrs. and SS energy: 1.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -453.379394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.379394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.458274 (E_RNA) where: Base-Base interactions energy: -336.574 where: short stacking energy: -134.826 Base-Backbone interact. energy: 1.661 local terms energy: -125.545147 where: bonds (distance) C4'-P energy: -13.944 bonds (distance) P-C4' energy: -24.123 flat angles C4'-P-C4' energy: -27.321 flat angles P-C4'-P energy: -20.058 tors. eta vs tors. theta energy: -40.100 Dist. restrs. and SS energy: 7.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -607.983376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.983376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.212445 (E_RNA) where: Base-Base interactions energy: -434.689 where: short stacking energy: -168.797 Base-Backbone interact. energy: -0.001 local terms energy: -173.522316 where: bonds (distance) C4'-P energy: -28.124 bonds (distance) P-C4' energy: -32.134 flat angles C4'-P-C4' energy: -34.814 flat angles P-C4'-P energy: -25.185 tors. eta vs tors. theta energy: -53.266 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: 2, replica: 3 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -584.047549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.047549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.480337 (E_RNA) where: Base-Base interactions energy: -419.979 where: short stacking energy: -161.380 Base-Backbone interact. energy: -0.043 local terms energy: -164.458516 where: bonds (distance) C4'-P energy: -28.089 bonds (distance) P-C4' energy: -30.217 flat angles C4'-P-C4' energy: -31.309 flat angles P-C4'-P energy: -24.659 tors. eta vs tors. theta energy: -50.184 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: 3, replica: 10 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -571.574441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.574441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.906899 (E_RNA) where: Base-Base interactions energy: -422.600 where: short stacking energy: -161.140 Base-Backbone interact. energy: -0.001 local terms energy: -149.305620 where: bonds (distance) C4'-P energy: -27.670 bonds (distance) P-C4' energy: -21.417 flat angles C4'-P-C4' energy: -28.739 flat angles P-C4'-P energy: -22.581 tors. eta vs tors. theta energy: -48.898 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: 4, replica: 9 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -570.634457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.634457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.889876 (E_RNA) where: Base-Base interactions energy: -413.854 where: short stacking energy: -157.134 Base-Backbone interact. energy: -0.001 local terms energy: -157.034885 where: bonds (distance) C4'-P energy: -22.878 bonds (distance) P-C4' energy: -30.763 flat angles C4'-P-C4' energy: -32.001 flat angles P-C4'-P energy: -23.200 tors. eta vs tors. theta energy: -48.194 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: 496 Temperature: 1.100000 Total energy: -561.012813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.012813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.395590 (E_RNA) where: Base-Base interactions energy: -413.248 where: short stacking energy: -156.151 Base-Backbone interact. energy: -0.003 local terms energy: -148.684160 where: bonds (distance) C4'-P energy: -28.138 bonds (distance) P-C4' energy: -26.945 flat angles C4'-P-C4' energy: -29.096 flat angles P-C4'-P energy: -16.790 tors. eta vs tors. theta energy: -47.715 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.540 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -561.319488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.319488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.097970 (E_RNA) where: Base-Base interactions energy: -402.176 where: short stacking energy: -152.208 Base-Backbone interact. energy: -0.001 local terms energy: -159.920522 where: bonds (distance) C4'-P energy: -26.090 bonds (distance) P-C4' energy: -26.152 flat angles C4'-P-C4' energy: -33.146 flat angles P-C4'-P energy: -23.563 tors. eta vs tors. theta energy: -50.969 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -566.423065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.423065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.461912 (E_RNA) where: Base-Base interactions energy: -409.096 where: short stacking energy: -157.220 Base-Backbone interact. energy: -0.331 local terms energy: -157.035225 where: bonds (distance) C4'-P energy: -19.424 bonds (distance) P-C4' energy: -30.779 flat angles C4'-P-C4' energy: -31.843 flat angles P-C4'-P energy: -24.306 tors. eta vs tors. theta energy: -50.682 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: 2 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -549.599071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.599071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.180181 (E_RNA) where: Base-Base interactions energy: -404.971 where: short stacking energy: -149.324 Base-Backbone interact. energy: -0.078 local terms energy: -145.235159 where: bonds (distance) C4'-P energy: -18.705 bonds (distance) P-C4' energy: -31.714 flat angles C4'-P-C4' energy: -26.304 flat angles P-C4'-P energy: -20.077 tors. eta vs tors. theta energy: -48.435 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -465.220442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.220442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.424595 (E_RNA) where: Base-Base interactions energy: -332.472 where: short stacking energy: -122.922 Base-Backbone interact. energy: -0.955 local terms energy: -134.998299 where: bonds (distance) C4'-P energy: -23.553 bonds (distance) P-C4' energy: -27.361 flat angles C4'-P-C4' energy: -27.796 flat angles P-C4'-P energy: -15.123 tors. eta vs tors. theta energy: -41.166 Dist. restrs. and SS energy: 3.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -479.463824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.463824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.382635 (E_RNA) where: Base-Base interactions energy: -355.355 where: short stacking energy: -130.147 Base-Backbone interact. energy: 0.685 local terms energy: -125.712607 where: bonds (distance) C4'-P energy: -19.428 bonds (distance) P-C4' energy: -22.959 flat angles C4'-P-C4' energy: -23.320 flat angles P-C4'-P energy: -22.342 tors. eta vs tors. theta energy: -37.664 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: 1, replica: 4 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -596.813621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.813621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.245353 (E_RNA) where: Base-Base interactions energy: -434.638 where: short stacking energy: -166.631 Base-Backbone interact. energy: -0.050 local terms energy: -162.557863 where: bonds (distance) C4'-P energy: -24.504 bonds (distance) P-C4' energy: -26.992 flat angles C4'-P-C4' energy: -32.934 flat angles P-C4'-P energy: -24.592 tors. eta vs tors. theta energy: -53.535 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: 2, replica: 10 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -580.241729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.241729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.694436 (E_RNA) where: Base-Base interactions energy: -422.594 where: short stacking energy: -166.727 Base-Backbone interact. energy: -0.124 local terms energy: -157.976342 where: bonds (distance) C4'-P energy: -28.877 bonds (distance) P-C4' energy: -26.380 flat angles C4'-P-C4' energy: -27.501 flat angles P-C4'-P energy: -25.634 tors. eta vs tors. theta energy: -49.584 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: 3, replica: 3 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -570.422687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.422687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.765262 (E_RNA) where: Base-Base interactions energy: -422.018 where: short stacking energy: -158.885 Base-Backbone interact. energy: -0.004 local terms energy: -148.997648 where: bonds (distance) C4'-P energy: -23.212 bonds (distance) P-C4' energy: -25.020 flat angles C4'-P-C4' energy: -26.947 flat angles P-C4'-P energy: -22.937 tors. eta vs tors. theta energy: -50.881 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -570.253929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.253929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.645081 (E_RNA) where: Base-Base interactions energy: -425.046 where: short stacking energy: -160.981 Base-Backbone interact. energy: -0.002 local terms energy: -145.597506 where: bonds (distance) C4'-P energy: -16.444 bonds (distance) P-C4' energy: -30.066 flat angles C4'-P-C4' energy: -29.895 flat angles P-C4'-P energy: -20.644 tors. eta vs tors. theta energy: -48.549 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: 5, replica: 9 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -574.269161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.269161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.313469 (E_RNA) where: Base-Base interactions energy: -421.797 where: short stacking energy: -161.321 Base-Backbone interact. energy: -0.008 local terms energy: -152.508433 where: bonds (distance) C4'-P energy: -26.264 bonds (distance) P-C4' energy: -21.411 flat angles C4'-P-C4' energy: -31.544 flat angles P-C4'-P energy: -20.811 tors. eta vs tors. theta energy: -52.478 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: 6, replica: 7 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -557.508902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.508902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.984175 (E_RNA) where: Base-Base interactions energy: -408.975 where: short stacking energy: -153.555 Base-Backbone interact. energy: -0.045 local terms energy: -148.964384 where: bonds (distance) C4'-P energy: -24.510 bonds (distance) P-C4' energy: -30.829 flat angles C4'-P-C4' energy: -25.358 flat angles P-C4'-P energy: -20.845 tors. eta vs tors. theta energy: -47.422 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: 7, replica: 8 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -551.456405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.456405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.735689 (E_RNA) where: Base-Base interactions energy: -407.355 where: short stacking energy: -160.482 Base-Backbone interact. energy: -0.004 local terms energy: -144.376956 where: bonds (distance) C4'-P energy: -21.993 bonds (distance) P-C4' energy: -20.917 flat angles C4'-P-C4' energy: -29.225 flat angles P-C4'-P energy: -19.627 tors. eta vs tors. theta energy: -52.615 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: 497 Temperature: 1.250000 Total energy: -541.443202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.443202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.912914 (E_RNA) where: Base-Base interactions energy: -400.391 where: short stacking energy: -155.078 Base-Backbone interact. energy: -0.157 local terms energy: -143.053343 where: bonds (distance) C4'-P energy: -18.374 bonds (distance) P-C4' energy: -24.843 flat angles C4'-P-C4' energy: -30.419 flat angles P-C4'-P energy: -20.516 tors. eta vs tors. theta energy: -48.901 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.689 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -463.627679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.627679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.769802 (E_RNA) where: Base-Base interactions energy: -352.302 where: short stacking energy: -124.259 Base-Backbone interact. energy: 0.198 local terms energy: -112.665427 where: bonds (distance) C4'-P energy: -16.143 bonds (distance) P-C4' energy: -26.394 flat angles C4'-P-C4' energy: -23.169 flat angles P-C4'-P energy: -13.023 tors. eta vs tors. theta energy: -33.936 Dist. restrs. and SS energy: 1.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -465.125727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.125727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.667036 (E_RNA) where: Base-Base interactions energy: -336.941 where: short stacking energy: -122.476 Base-Backbone interact. energy: -0.005 local terms energy: -136.720592 where: bonds (distance) C4'-P energy: -20.823 bonds (distance) P-C4' energy: -31.802 flat angles C4'-P-C4' energy: -26.886 flat angles P-C4'-P energy: -19.963 tors. eta vs tors. theta energy: -37.247 Dist. restrs. and SS energy: 8.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -588.286049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.286049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.579320 (E_RNA) where: Base-Base interactions energy: -424.313 where: short stacking energy: -162.282 Base-Backbone interact. energy: -0.001 local terms energy: -164.265164 where: bonds (distance) C4'-P energy: -28.225 bonds (distance) P-C4' energy: -27.928 flat angles C4'-P-C4' energy: -31.913 flat angles P-C4'-P energy: -27.044 tors. eta vs tors. theta energy: -49.155 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: 2, replica: 10 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -576.701851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.701851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.802184 (E_RNA) where: Base-Base interactions energy: -415.432 where: short stacking energy: -157.884 Base-Backbone interact. energy: -0.002 local terms energy: -161.367771 where: bonds (distance) C4'-P energy: -24.392 bonds (distance) P-C4' energy: -27.263 flat angles C4'-P-C4' energy: -31.949 flat angles P-C4'-P energy: -27.044 tors. eta vs tors. theta energy: -50.721 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: 3 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -566.112749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.112749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.568545 (E_RNA) where: Base-Base interactions energy: -413.386 where: short stacking energy: -152.554 Base-Backbone interact. energy: -0.007 local terms energy: -153.176315 where: bonds (distance) C4'-P energy: -24.602 bonds (distance) P-C4' energy: -29.751 flat angles C4'-P-C4' energy: -27.989 flat angles P-C4'-P energy: -21.893 tors. eta vs tors. theta energy: -48.942 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: 4, replica: 5 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -569.729496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.729496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.846487 (E_RNA) where: Base-Base interactions energy: -417.937 where: short stacking energy: -162.304 Base-Backbone interact. energy: -0.017 local terms energy: -151.892246 where: bonds (distance) C4'-P energy: -24.844 bonds (distance) P-C4' energy: -30.548 flat angles C4'-P-C4' energy: -28.311 flat angles P-C4'-P energy: -19.623 tors. eta vs tors. theta energy: -48.566 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: 5, replica: 9 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -566.212510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.212510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.511252 (E_RNA) where: Base-Base interactions energy: -413.352 where: short stacking energy: -154.606 Base-Backbone interact. energy: -0.042 local terms energy: -153.117709 where: bonds (distance) C4'-P energy: -16.713 bonds (distance) P-C4' energy: -29.855 flat angles C4'-P-C4' energy: -29.107 flat angles P-C4'-P energy: -26.568 tors. eta vs tors. theta energy: -50.874 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: 7 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -555.004392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.004392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.462550 (E_RNA) where: Base-Base interactions energy: -400.717 where: short stacking energy: -152.994 Base-Backbone interact. energy: -0.007 local terms energy: -154.738435 where: bonds (distance) C4'-P energy: -24.180 bonds (distance) P-C4' energy: -28.655 flat angles C4'-P-C4' energy: -31.695 flat angles P-C4'-P energy: -20.453 tors. eta vs tors. theta energy: -49.755 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: 7, replica: 8 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -539.150101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.150101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.755260 (E_RNA) where: Base-Base interactions energy: -397.843 where: short stacking energy: -148.996 Base-Backbone interact. energy: -0.002 local terms energy: -142.641216 where: bonds (distance) C4'-P energy: -17.581 bonds (distance) P-C4' energy: -22.893 flat angles C4'-P-C4' energy: -30.894 flat angles P-C4'-P energy: -21.843 tors. eta vs tors. theta energy: -49.431 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.731 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -531.580492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.580492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.303095 (E_RNA) where: Base-Base interactions energy: -398.289 where: short stacking energy: -146.810 Base-Backbone interact. energy: -0.042 local terms energy: -134.457312 where: bonds (distance) C4'-P energy: -16.406 bonds (distance) P-C4' energy: -23.143 flat angles C4'-P-C4' energy: -27.259 flat angles P-C4'-P energy: -20.198 tors. eta vs tors. theta energy: -47.453 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.486 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -482.061368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.061368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.820465 (E_RNA) where: Base-Base interactions energy: -341.061 where: short stacking energy: -134.869 Base-Backbone interact. energy: -0.006 local terms energy: -144.818459 where: bonds (distance) C4'-P energy: -24.904 bonds (distance) P-C4' energy: -27.511 flat angles C4'-P-C4' energy: -32.923 flat angles P-C4'-P energy: -18.604 tors. eta vs tors. theta energy: -40.876 Dist. restrs. and SS energy: 3.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -446.397890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.397890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.218339 (E_RNA) where: Base-Base interactions energy: -337.392 where: short stacking energy: -125.193 Base-Backbone interact. energy: 1.051 local terms energy: -112.877307 where: bonds (distance) C4'-P energy: -25.005 bonds (distance) P-C4' energy: -17.508 flat angles C4'-P-C4' energy: -15.861 flat angles P-C4'-P energy: -15.588 tors. eta vs tors. theta energy: -38.916 Dist. restrs. and SS energy: 2.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -586.899632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.899632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.254338 (E_RNA) where: Base-Base interactions energy: -427.646 where: short stacking energy: -165.515 Base-Backbone interact. energy: -0.001 local terms energy: -159.607685 where: bonds (distance) C4'-P energy: -25.864 bonds (distance) P-C4' energy: -27.694 flat angles C4'-P-C4' energy: -30.693 flat angles P-C4'-P energy: -25.373 tors. eta vs tors. theta energy: -49.983 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: 2, replica: 10 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -576.469498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.469498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.592524 (E_RNA) where: Base-Base interactions energy: -418.556 where: short stacking energy: -156.205 Base-Backbone interact. energy: -0.002 local terms energy: -158.034917 where: bonds (distance) C4'-P energy: -26.331 bonds (distance) P-C4' energy: -29.640 flat angles C4'-P-C4' energy: -28.790 flat angles P-C4'-P energy: -24.064 tors. eta vs tors. theta energy: -49.210 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -568.978084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.978084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.162314 (E_RNA) where: Base-Base interactions energy: -429.927 where: short stacking energy: -166.492 Base-Backbone interact. energy: 1.166 local terms energy: -140.401495 where: bonds (distance) C4'-P energy: -16.252 bonds (distance) P-C4' energy: -21.746 flat angles C4'-P-C4' energy: -32.061 flat angles P-C4'-P energy: -24.341 tors. eta vs tors. theta energy: -46.001 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: 9 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -564.087919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.087919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.850591 (E_RNA) where: Base-Base interactions energy: -414.161 where: short stacking energy: -161.036 Base-Backbone interact. energy: -0.001 local terms energy: -150.790843 where: bonds (distance) C4'-P energy: -22.752 bonds (distance) P-C4' energy: -25.356 flat angles C4'-P-C4' energy: -32.645 flat angles P-C4'-P energy: -21.080 tors. eta vs tors. theta energy: -48.959 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -567.777698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.777698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.967971 (E_RNA) where: Base-Base interactions energy: -409.363 where: short stacking energy: -162.665 Base-Backbone interact. energy: -0.002 local terms energy: -158.602331 where: bonds (distance) C4'-P energy: -24.626 bonds (distance) P-C4' energy: -30.134 flat angles C4'-P-C4' energy: -31.181 flat angles P-C4'-P energy: -21.770 tors. eta vs tors. theta energy: -50.891 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: 499 Temperature: 1.150000 Total energy: -555.301585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.301585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.679558 (E_RNA) where: Base-Base interactions energy: -403.132 where: short stacking energy: -157.030 Base-Backbone interact. energy: 0.668 local terms energy: -153.215070 where: bonds (distance) C4'-P energy: -21.304 bonds (distance) P-C4' energy: -31.413 flat angles C4'-P-C4' energy: -29.613 flat angles P-C4'-P energy: -21.569 tors. eta vs tors. theta energy: -49.316 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -542.948491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.948491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.201628 (E_RNA) where: Base-Base interactions energy: -399.036 where: short stacking energy: -150.999 Base-Backbone interact. energy: -0.026 local terms energy: -144.139434 where: bonds (distance) C4'-P energy: -22.335 bonds (distance) P-C4' energy: -30.635 flat angles C4'-P-C4' energy: -24.214 flat angles P-C4'-P energy: -18.741 tors. eta vs tors. theta energy: -48.214 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: 1 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -514.818041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.818041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.919866 (E_RNA) where: Base-Base interactions energy: -373.981 where: short stacking energy: -141.878 Base-Backbone interact. energy: -0.114 local terms energy: -141.824964 where: bonds (distance) C4'-P energy: -27.786 bonds (distance) P-C4' energy: -23.583 flat angles C4'-P-C4' energy: -28.223 flat angles P-C4'-P energy: -21.528 tors. eta vs tors. theta energy: -40.704 Dist. restrs. and SS energy: 1.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -547.385958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.385958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.978607 (E_RNA) where: Base-Base interactions energy: -405.706 where: short stacking energy: -155.861 Base-Backbone interact. energy: 0.723 local terms energy: -143.859523 where: bonds (distance) C4'-P energy: -23.764 bonds (distance) P-C4' energy: -19.477 flat angles C4'-P-C4' energy: -31.080 flat angles P-C4'-P energy: -20.147 tors. eta vs tors. theta energy: -49.392 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.864 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -472.238732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.238732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.120917 (E_RNA) where: Base-Base interactions energy: -353.955 where: short stacking energy: -136.496 Base-Backbone interact. energy: 0.221 local terms energy: -121.386645 where: bonds (distance) C4'-P energy: -15.532 bonds (distance) P-C4' energy: -24.468 flat angles C4'-P-C4' energy: -26.817 flat angles P-C4'-P energy: -15.744 tors. eta vs tors. theta energy: -38.825 Dist. restrs. and SS energy: 2.882 (S_DIST_RNA) chem. 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: -594.409121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.409121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.644322 (E_RNA) where: Base-Base interactions energy: -425.119 where: short stacking energy: -164.611 Base-Backbone interact. energy: -0.001 local terms energy: -169.524001 where: bonds (distance) C4'-P energy: -31.816 bonds (distance) P-C4' energy: -27.792 flat angles C4'-P-C4' energy: -32.772 flat angles P-C4'-P energy: -26.776 tors. eta vs tors. theta energy: -50.368 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: 2, replica: 10 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -574.301535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.301535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.412040 (E_RNA) where: Base-Base interactions energy: -426.509 where: short stacking energy: -159.551 Base-Backbone interact. energy: -0.001 local terms energy: -147.901843 where: bonds (distance) C4'-P energy: -19.939 bonds (distance) P-C4' energy: -28.273 flat angles C4'-P-C4' energy: -26.161 flat angles P-C4'-P energy: -25.883 tors. eta vs tors. theta energy: -47.646 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: 3 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -561.260434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.260434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.594438 (E_RNA) where: Base-Base interactions energy: -411.828 where: short stacking energy: -153.725 Base-Backbone interact. energy: -0.015 local terms energy: -149.751447 where: bonds (distance) C4'-P energy: -24.499 bonds (distance) P-C4' energy: -26.969 flat angles C4'-P-C4' energy: -30.332 flat angles P-C4'-P energy: -19.478 tors. eta vs tors. theta energy: -48.473 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: 500 Temperature: 1.050000 Total energy: -566.286897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.286897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.710887 (E_RNA) where: Base-Base interactions energy: -415.341 where: short stacking energy: -162.309 Base-Backbone interact. energy: -0.017 local terms energy: -151.352851 where: bonds (distance) C4'-P energy: -28.378 bonds (distance) P-C4' energy: -28.840 flat angles C4'-P-C4' energy: -24.529 flat angles P-C4'-P energy: -21.457 tors. eta vs tors. theta energy: -48.149 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -568.978360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.978360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.715022 (E_RNA) where: Base-Base interactions energy: -420.516 where: short stacking energy: -165.494 Base-Backbone interact. energy: -0.001 local terms energy: -149.197514 where: bonds (distance) C4'-P energy: -23.046 bonds (distance) P-C4' energy: -22.208 flat angles C4'-P-C4' energy: -30.625 flat angles P-C4'-P energy: -22.999 tors. eta vs tors. theta energy: -50.319 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -550.969220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.969220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.494985 (E_RNA) where: Base-Base interactions energy: -405.077 where: short stacking energy: -152.813 Base-Backbone interact. energy: -0.030 local terms energy: -146.387932 where: bonds (distance) C4'-P energy: -22.827 bonds (distance) P-C4' energy: -21.945 flat angles C4'-P-C4' energy: -31.899 flat angles P-C4'-P energy: -17.502 tors. eta vs tors. theta energy: -52.215 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: 8 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -539.260536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.260536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.717172 (E_RNA) where: Base-Base interactions energy: -402.696 where: short stacking energy: -152.698 Base-Backbone interact. energy: -0.578 local terms energy: -136.442634 where: bonds (distance) C4'-P energy: -25.009 bonds (distance) P-C4' energy: -22.435 flat angles C4'-P-C4' energy: -27.439 flat angles P-C4'-P energy: -14.712 tors. eta vs tors. theta energy: -46.848 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: 8, replica: 1 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -491.590948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.590948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.576801 (E_RNA) where: Base-Base interactions energy: -369.331 where: short stacking energy: -136.388 Base-Backbone interact. energy: -0.046 local terms energy: -123.200296 where: bonds (distance) C4'-P energy: -19.629 bonds (distance) P-C4' energy: -25.798 flat angles C4'-P-C4' energy: -27.244 flat angles P-C4'-P energy: -18.285 tors. eta vs tors. theta energy: -32.245 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: 9, replica: 6 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -465.203198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.203198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.580184 (E_RNA) where: Base-Base interactions energy: -343.393 where: short stacking energy: -121.565 Base-Backbone interact. energy: -0.159 local terms energy: -123.028514 where: bonds (distance) C4'-P energy: -13.317 bonds (distance) P-C4' energy: -28.686 flat angles C4'-P-C4' energy: -26.597 flat angles P-C4'-P energy: -20.620 tors. eta vs tors. theta energy: -33.809 Dist. restrs. and SS energy: 1.377 (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: 2 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -534.037508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.037508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.737903 (E_RNA) where: Base-Base interactions energy: -386.888 where: short stacking energy: -137.704 Base-Backbone interact. energy: -0.124 local terms energy: -147.726028 where: bonds (distance) C4'-P energy: -19.719 bonds (distance) P-C4' energy: -31.180 flat angles C4'-P-C4' energy: -30.854 flat angles P-C4'-P energy: -18.051 tors. eta vs tors. theta energy: -47.923 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: 4 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -588.426632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.426632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.614664 (E_RNA) where: Base-Base interactions energy: -428.035 where: short stacking energy: -165.036 Base-Backbone interact. energy: -0.005 local terms energy: -160.574954 where: bonds (distance) C4'-P energy: -29.376 bonds (distance) P-C4' energy: -27.208 flat angles C4'-P-C4' energy: -33.194 flat angles P-C4'-P energy: -22.946 tors. eta vs tors. theta energy: -47.851 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: 501 Temperature: 0.950000 Total energy: -585.021984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.021984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.311944 (E_RNA) where: Base-Base interactions energy: -431.732 where: short stacking energy: -163.530 Base-Backbone interact. energy: -0.002 local terms energy: -153.578336 where: bonds (distance) C4'-P energy: -25.813 bonds (distance) P-C4' energy: -22.026 flat angles C4'-P-C4' energy: -26.491 flat angles P-C4'-P energy: -27.462 tors. eta vs tors. theta energy: -51.787 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -570.955634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.955634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.148331 (E_RNA) where: Base-Base interactions energy: -417.650 where: short stacking energy: -156.366 Base-Backbone interact. energy: -0.004 local terms energy: -153.601866 where: bonds (distance) C4'-P energy: -26.906 bonds (distance) P-C4' energy: -28.417 flat angles C4'-P-C4' energy: -25.625 flat angles P-C4'-P energy: -23.918 tors. eta vs tors. theta energy: -48.735 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -578.294853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.294853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.674842 (E_RNA) where: Base-Base interactions energy: -420.328 where: short stacking energy: -161.364 Base-Backbone interact. energy: -0.002 local terms energy: -158.344340 where: bonds (distance) C4'-P energy: -29.175 bonds (distance) P-C4' energy: -24.643 flat angles C4'-P-C4' energy: -30.934 flat angles P-C4'-P energy: -22.782 tors. eta vs tors. theta energy: -50.810 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: 501 Temperature: 1.100000 Total energy: -576.621601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.621601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.872444 (E_RNA) where: Base-Base interactions energy: -423.494 where: short stacking energy: -157.901 Base-Backbone interact. energy: -0.001 local terms energy: -153.377692 where: bonds (distance) C4'-P energy: -24.947 bonds (distance) P-C4' energy: -26.346 flat angles C4'-P-C4' energy: -31.176 flat angles P-C4'-P energy: -23.556 tors. eta vs tors. theta energy: -47.352 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: 8 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -546.447900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.447900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.995978 (E_RNA) where: Base-Base interactions energy: -393.006 where: short stacking energy: -147.090 Base-Backbone interact. energy: -0.195 local terms energy: -154.276969 where: bonds (distance) C4'-P energy: -30.010 bonds (distance) P-C4' energy: -29.539 flat angles C4'-P-C4' energy: -25.430 flat angles P-C4'-P energy: -21.827 tors. eta vs tors. theta energy: -47.471 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.483 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -548.475869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.475869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.126491 (E_RNA) where: Base-Base interactions energy: -397.778 where: short stacking energy: -155.083 Base-Backbone interact. energy: -0.006 local terms energy: -151.342314 where: bonds (distance) C4'-P energy: -20.824 bonds (distance) P-C4' energy: -31.389 flat angles C4'-P-C4' energy: -33.082 flat angles P-C4'-P energy: -17.818 tors. eta vs tors. theta energy: -48.229 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -482.190186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.190186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.276436 (E_RNA) where: Base-Base interactions energy: -351.371 where: short stacking energy: -129.096 Base-Backbone interact. energy: -0.573 local terms energy: -131.637241 where: bonds (distance) C4'-P energy: -22.146 bonds (distance) P-C4' energy: -25.421 flat angles C4'-P-C4' energy: -26.735 flat angles P-C4'-P energy: -19.189 tors. eta vs tors. theta energy: -38.146 Dist. restrs. and SS energy: 1.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.305 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -488.476956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.476956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.461982 (E_RNA) where: Base-Base interactions energy: -369.547 where: short stacking energy: -125.250 Base-Backbone interact. energy: 0.033 local terms energy: -119.947845 where: bonds (distance) C4'-P energy: -18.086 bonds (distance) P-C4' energy: -19.661 flat angles C4'-P-C4' energy: -26.602 flat angles P-C4'-P energy: -19.408 tors. eta vs tors. theta energy: -36.192 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: 10, replica: 2 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -536.742282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.742282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.819563 (E_RNA) where: Base-Base interactions energy: -404.380 where: short stacking energy: -149.089 Base-Backbone interact. energy: -0.019 local terms energy: -132.420556 where: bonds (distance) C4'-P energy: -16.220 bonds (distance) P-C4' energy: -27.867 flat angles C4'-P-C4' energy: -25.962 flat angles P-C4'-P energy: -15.397 tors. eta vs tors. theta energy: -46.975 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) replica 10 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 14255239 moves confirmed later: 14454448 all moves confirmed: 28709687 percent of confirmed moves: 3.588711 current total energy: -537.390132 recalc. total energy: -537.390132 replica 4 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 15355216 moves confirmed later: 15575235 all moves confirmed: 30930451 percent of confirmed moves: 3.866306 current total energy: -535.466245 recalc. total energy: -535.466245 replica 5 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 14864805 moves confirmed later: 15071432 all moves confirmed: 29936237 percent of confirmed moves: 3.742030 current total energy: -538.042115 recalc. total energy: -538.042115 replica 3 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 14318582 moves confirmed later: 14519573 all moves confirmed: 28838155 percent of confirmed moves: 3.604769 current total energy: -526.094799 recalc. total energy: -526.094799 replica 8 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 14835842 moves confirmed later: 15045052 all moves confirmed: 29880894 percent of confirmed moves: 3.735112 current total energy: -494.969736 recalc. total energy: -494.969736 replica 9 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 14479005 moves confirmed later: 14680330 all moves confirmed: 29159335 percent of confirmed moves: 3.644917 current total energy: -509.080783 recalc. total energy: -509.080783 replica 7 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 14260826 moves confirmed later: 14460505 all moves confirmed: 28721331 percent of confirmed moves: 3.590166 current total energy: -491.938761 recalc. total energy: -491.938761 replica 6 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 15552222 moves confirmed later: 15766365 all moves confirmed: 31318587 percent of confirmed moves: 3.914823 current total energy: -423.483058 recalc. total energy: -423.483058 replica 2 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 14460086 moves confirmed later: 14661993 all moves confirmed: 29122079 percent of confirmed moves: 3.640260 current total energy: -454.513499 recalc. total energy: -454.513499 replica 1 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 14859339 moves confirmed later: 15062863 all moves confirmed: 29922202 percent of confirmed moves: 3.740275 current total energy: -420.106620 recalc. total energy: -420.106620 out arg RESULTS//1/ID_310-b4f17e42_01 Time of doing 8000000 iterations: 6896.895 seconds