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_270-f8374f48/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/id_270-f8374f48/inputs/seq.fa: 2 curr_seq: _AACUCCUGAGAUCGUGCCAUU_ curr_seq: _AAUGGCACGAUCUCAGGAGUU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AACUCCUGAGAUCGUGCCAUU chainId: B, chainSeq: AAUGGCACGAUCUCAGGAGUU 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_270-f8374f48/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/id_270-f8374f48/inputs/seq.fa: 2 curr_seq: _AACUCCUGAGAUCGUGCCAUU_ curr_seq: _AAUGGCACGAUCUCAGGAGUU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AACUCCUGAGAUCGUGCCAUU chainId: B, chainSeq: AAUGGCACGAUCUCAGGAGUU 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_270-f8374f48/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/id_270-f8374f48/inputs/seq.fa: 2 curr_seq: _AACUCCUGAGAUCGUGCCAUU_ curr_seq: _AAUGGCACGAUCUCAGGAGUU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AACUCCUGAGAUCGUGCCAUU chainId: B, chainSeq: AAUGGCACGAUCUCAGGAGUU 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_270-f8374f48/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/id_270-f8374f48/inputs/seq.fa: 2 curr_seq: _AACUCCUGAGAUCGUGCCAUU_ curr_seq: _AAUGGCACGAUCUCAGGAGUU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AACUCCUGAGAUCGUGCCAUU chainId: B, chainSeq: AAUGGCACGAUCUCAGGAGUU 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_270-f8374f48/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/id_270-f8374f48/inputs/seq.fa: 2 curr_seq: _AACUCCUGAGAUCGUGCCAUU_ curr_seq: _AAUGGCACGAUCUCAGGAGUU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AACUCCUGAGAUCGUGCCAUU chainId: B, chainSeq: AAUGGCACGAUCUCAGGAGUU 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_270-f8374f48/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/id_270-f8374f48/inputs/seq.fa: 2 curr_seq: _AACUCCUGAGAUCGUGCCAUU_ curr_seq: _AAUGGCACGAUCUCAGGAGUU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AACUCCUGAGAUCGUGCCAUU chainId: B, chainSeq: AAUGGCACGAUCUCAGGAGUU 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_270-f8374f48/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/id_270-f8374f48/inputs/seq.fa: 2 curr_seq: _AACUCCUGAGAUCGUGCCAUU_ curr_seq: _AAUGGCACGAUCUCAGGAGUU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AACUCCUGAGAUCGUGCCAUU chainId: B, chainSeq: AAUGGCACGAUCUCAGGAGUU 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_270-f8374f48/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/id_270-f8374f48/inputs/seq.fa: 2 curr_seq: _AACUCCUGAGAUCGUGCCAUU_ curr_seq: _AAUGGCACGAUCUCAGGAGUU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AACUCCUGAGAUCGUGCCAUU chainId: B, chainSeq: AAUGGCACGAUCUCAGGAGUU 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_270-f8374f48/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/id_270-f8374f48/inputs/seq.fa: 2 curr_seq: _AACUCCUGAGAUCGUGCCAUU_ curr_seq: _AAUGGCACGAUCUCAGGAGUU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AACUCCUGAGAUCGUGCCAUU chainId: B, chainSeq: AAUGGCACGAUCUCAGGAGUU 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_270-f8374f48/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/id_270-f8374f48/inputs/seq.fa: 2 curr_seq: _AACUCCUGAGAUCGUGCCAUU_ curr_seq: _AAUGGCACGAUCUCAGGAGUU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AACUCCUGAGAUCGUGCCAUU chainId: B, chainSeq: AAUGGCACGAUCUCAGGAGUU 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: 659.532815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 659.532815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.764480 (E_RNA) where: Base-Base interactions energy: 3.159 where: short stacking energy: 3.159 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.347 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 659.532815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 659.532815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.764480 (E_RNA) where: Base-Base interactions energy: 3.159 where: short stacking energy: 3.159 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.347 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 659.532815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 659.532815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.764480 (E_RNA) where: Base-Base interactions energy: 3.159 where: short stacking energy: 3.159 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.347 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 659.532815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 659.532815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.764480 (E_RNA) where: Base-Base interactions energy: 3.159 where: short stacking energy: 3.159 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.347 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 659.532815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 659.532815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.764480 (E_RNA) where: Base-Base interactions energy: 3.159 where: short stacking energy: 3.159 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.347 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 659.532815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 659.532815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.764480 (E_RNA) where: Base-Base interactions energy: 3.159 where: short stacking energy: 3.159 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.347 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 659.532815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 659.532815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.764480 (E_RNA) where: Base-Base interactions energy: 3.159 where: short stacking energy: 3.159 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.347 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 659.532815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 659.532815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.764480 (E_RNA) where: Base-Base interactions energy: 3.159 where: short stacking energy: 3.159 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.347 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 659.532815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 659.532815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.764480 (E_RNA) where: Base-Base interactions energy: 3.159 where: short stacking energy: 3.159 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.347 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 659.532815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 659.532815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.764480 (E_RNA) where: Base-Base interactions energy: 3.159 where: short stacking energy: 3.159 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.347 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -365.236223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.236223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.894937 (E_RNA) where: Base-Base interactions energy: -266.942 where: short stacking energy: -105.484 Base-Backbone interact. energy: -0.044 local terms energy: -109.076499 where: bonds (distance) C4'-P energy: -25.825 bonds (distance) P-C4' energy: -28.824 flat angles C4'-P-C4' energy: -19.834 flat angles P-C4'-P energy: -8.569 tors. eta vs tors. theta energy: -26.025 Dist. restrs. and SS energy: 10.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.168 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -378.101757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.101757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.149700 (E_RNA) where: Base-Base interactions energy: -287.568 where: short stacking energy: -86.991 Base-Backbone interact. energy: 2.037 local terms energy: -97.619086 where: bonds (distance) C4'-P energy: -25.133 bonds (distance) P-C4' energy: -29.732 flat angles C4'-P-C4' energy: -20.683 flat angles P-C4'-P energy: -7.772 tors. eta vs tors. theta energy: -14.300 Dist. restrs. and SS energy: 5.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -366.220480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.220480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.857213 (E_RNA) where: Base-Base interactions energy: -262.491 where: short stacking energy: -105.405 Base-Backbone interact. energy: 0.323 local terms energy: -122.271962 where: bonds (distance) C4'-P energy: -25.349 bonds (distance) P-C4' energy: -27.665 flat angles C4'-P-C4' energy: -21.014 flat angles P-C4'-P energy: -21.437 tors. eta vs tors. theta energy: -26.808 Dist. restrs. and SS energy: 15.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.582 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -326.974059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.974059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.367845 (E_RNA) where: Base-Base interactions energy: -231.200 where: short stacking energy: -98.728 Base-Backbone interact. energy: 0.069 local terms energy: -112.121358 where: bonds (distance) C4'-P energy: -24.441 bonds (distance) P-C4' energy: -22.444 flat angles C4'-P-C4' energy: -21.048 flat angles P-C4'-P energy: -18.810 tors. eta vs tors. theta energy: -25.379 Dist. restrs. and SS energy: 15.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.884 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -321.640048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.640048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.056226 (E_RNA) where: Base-Base interactions energy: -233.749 where: short stacking energy: -76.844 Base-Backbone interact. energy: 1.179 local terms energy: -103.214405 where: bonds (distance) C4'-P energy: -19.407 bonds (distance) P-C4' energy: -25.621 flat angles C4'-P-C4' energy: -15.533 flat angles P-C4'-P energy: -19.906 tors. eta vs tors. theta energy: -22.747 Dist. restrs. and SS energy: 12.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.729 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -374.692675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.692675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.843351 (E_RNA) where: Base-Base interactions energy: -282.917 where: short stacking energy: -97.494 Base-Backbone interact. energy: -0.195 local terms energy: -106.048345 where: bonds (distance) C4'-P energy: -18.298 bonds (distance) P-C4' energy: -27.841 flat angles C4'-P-C4' energy: -20.579 flat angles P-C4'-P energy: -11.064 tors. eta vs tors. theta energy: -28.265 Dist. restrs. and SS energy: 12.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.317 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -328.328274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.328274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.375893 (E_RNA) where: Base-Base interactions energy: -239.172 where: short stacking energy: -77.667 Base-Backbone interact. energy: -0.085 local terms energy: -100.751183 where: bonds (distance) C4'-P energy: -25.435 bonds (distance) P-C4' energy: -24.189 flat angles C4'-P-C4' energy: -17.616 flat angles P-C4'-P energy: -9.011 tors. eta vs tors. theta energy: -24.500 Dist. restrs. and SS energy: 10.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.632 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -300.935704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.935704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.979269 (E_RNA) where: Base-Base interactions energy: -231.450 where: short stacking energy: -76.495 Base-Backbone interact. energy: -0.478 local terms energy: -81.235786 where: bonds (distance) C4'-P energy: -19.801 bonds (distance) P-C4' energy: -23.995 flat angles C4'-P-C4' energy: -12.632 flat angles P-C4'-P energy: -4.598 tors. eta vs tors. theta energy: -20.210 Dist. restrs. and SS energy: 11.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.184 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -262.374226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.374226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.977174 (E_RNA) where: Base-Base interactions energy: -197.730 where: short stacking energy: -62.689 Base-Backbone interact. energy: -0.481 local terms energy: -89.766448 where: bonds (distance) C4'-P energy: -25.373 bonds (distance) P-C4' energy: -24.800 flat angles C4'-P-C4' energy: -16.362 flat angles P-C4'-P energy: -9.419 tors. eta vs tors. theta energy: -13.812 Dist. restrs. and SS energy: 25.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -261.396986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.396986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.397910 (E_RNA) where: Base-Base interactions energy: -191.328 where: short stacking energy: -63.805 Base-Backbone interact. energy: 0.450 local terms energy: -94.423016 where: bonds (distance) C4'-P energy: -18.631 bonds (distance) P-C4' energy: -25.857 flat angles C4'-P-C4' energy: -21.201 flat angles P-C4'-P energy: -9.536 tors. eta vs tors. theta energy: -19.199 Dist. restrs. and SS energy: 23.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.904 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -379.341022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.341022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.417418 (E_RNA) where: Base-Base interactions energy: -280.605 where: short stacking energy: -95.738 Base-Backbone interact. energy: -0.125 local terms energy: -105.687032 where: bonds (distance) C4'-P energy: -23.842 bonds (distance) P-C4' energy: -21.090 flat angles C4'-P-C4' energy: -22.414 flat angles P-C4'-P energy: -13.244 tors. eta vs tors. theta energy: -25.097 Dist. restrs. and SS energy: 7.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -389.804088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.804088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.116507 (E_RNA) where: Base-Base interactions energy: -289.304 where: short stacking energy: -104.008 Base-Backbone interact. energy: 0.805 local terms energy: -106.617197 where: bonds (distance) C4'-P energy: -26.946 bonds (distance) P-C4' energy: -34.169 flat angles C4'-P-C4' energy: -19.485 flat angles P-C4'-P energy: -11.094 tors. eta vs tors. theta energy: -14.923 Dist. restrs. and SS energy: 5.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -410.257430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.257430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.043427 (E_RNA) where: Base-Base interactions energy: -284.005 where: short stacking energy: -110.376 Base-Backbone interact. energy: -0.552 local terms energy: -139.579759 where: bonds (distance) C4'-P energy: -30.260 bonds (distance) P-C4' energy: -30.224 flat angles C4'-P-C4' energy: -26.472 flat angles P-C4'-P energy: -24.490 tors. eta vs tors. theta energy: -28.133 Dist. restrs. and SS energy: 13.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -376.300312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.300312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.632859 (E_RNA) where: Base-Base interactions energy: -281.445 where: short stacking energy: -92.557 Base-Backbone interact. energy: -0.111 local terms energy: -103.077291 where: bonds (distance) C4'-P energy: -20.712 bonds (distance) P-C4' energy: -20.019 flat angles C4'-P-C4' energy: -26.381 flat angles P-C4'-P energy: -13.023 tors. eta vs tors. theta energy: -22.942 Dist. restrs. and SS energy: 8.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -411.253489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.253489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.150953 (E_RNA) where: Base-Base interactions energy: -291.656 where: short stacking energy: -122.915 Base-Backbone interact. energy: -0.417 local terms energy: -129.152536 where: bonds (distance) C4'-P energy: -25.898 bonds (distance) P-C4' energy: -28.596 flat angles C4'-P-C4' energy: -28.782 flat angles P-C4'-P energy: -14.854 tors. eta vs tors. theta energy: -31.021 Dist. restrs. and SS energy: 7.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.074 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -424.061734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.061734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.818103 (E_RNA) where: Base-Base interactions energy: -321.307 where: short stacking energy: -121.111 Base-Backbone interact. energy: -0.965 local terms energy: -110.546753 where: bonds (distance) C4'-P energy: -23.242 bonds (distance) P-C4' energy: -24.743 flat angles C4'-P-C4' energy: -22.232 flat angles P-C4'-P energy: -13.509 tors. eta vs tors. theta energy: -26.820 Dist. restrs. and SS energy: 8.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -307.793804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.793804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.472666 (E_RNA) where: Base-Base interactions energy: -231.922 where: short stacking energy: -63.039 Base-Backbone interact. energy: -0.003 local terms energy: -95.254028 where: bonds (distance) C4'-P energy: -26.859 bonds (distance) P-C4' energy: -27.075 flat angles C4'-P-C4' energy: -12.255 flat angles P-C4'-P energy: -14.695 tors. eta vs tors. theta energy: -14.370 Dist. restrs. and SS energy: 18.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.706 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -329.088450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.088450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.229989 (E_RNA) where: Base-Base interactions energy: -241.047 where: short stacking energy: -92.890 Base-Backbone interact. energy: -0.843 local terms energy: -101.621303 where: bonds (distance) C4'-P energy: -20.064 bonds (distance) P-C4' energy: -24.438 flat angles C4'-P-C4' energy: -21.385 flat angles P-C4'-P energy: -12.214 tors. eta vs tors. theta energy: -23.521 Dist. restrs. and SS energy: 14.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.281 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -365.980248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.980248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.055570 (E_RNA) where: Base-Base interactions energy: -271.615 where: short stacking energy: -112.306 Base-Backbone interact. energy: -0.138 local terms energy: -108.303239 where: bonds (distance) C4'-P energy: -25.004 bonds (distance) P-C4' energy: -23.131 flat angles C4'-P-C4' energy: -18.364 flat angles P-C4'-P energy: -13.840 tors. eta vs tors. theta energy: -27.964 Dist. restrs. and SS energy: 14.075 (S_DIST_RNA) chem. 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: -269.193837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.193837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.611929 (E_RNA) where: Base-Base interactions energy: -187.772 where: short stacking energy: -77.782 Base-Backbone interact. energy: 0.163 local terms energy: -102.002784 where: bonds (distance) C4'-P energy: -22.986 bonds (distance) P-C4' energy: -17.268 flat angles C4'-P-C4' energy: -24.561 flat angles P-C4'-P energy: -15.910 tors. eta vs tors. theta energy: -21.278 Dist. restrs. and SS energy: 20.418 (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: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -391.773211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.773211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.681065 (E_RNA) where: Base-Base interactions energy: -272.405 where: short stacking energy: -97.488 Base-Backbone interact. energy: -1.330 local terms energy: -131.946473 where: bonds (distance) C4'-P energy: -31.828 bonds (distance) P-C4' energy: -29.646 flat angles C4'-P-C4' energy: -25.479 flat angles P-C4'-P energy: -20.334 tors. eta vs tors. theta energy: -24.659 Dist. restrs. and SS energy: 13.908 (S_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: 4 Temperature: 0.950000 Total energy: -409.426149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.426149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.904431 (E_RNA) where: Base-Base interactions energy: -301.273 where: short stacking energy: -107.280 Base-Backbone interact. energy: 0.815 local terms energy: -116.445964 where: bonds (distance) C4'-P energy: -29.297 bonds (distance) P-C4' energy: -28.634 flat angles C4'-P-C4' energy: -25.698 flat angles P-C4'-P energy: -11.153 tors. eta vs tors. theta energy: -21.663 Dist. restrs. and SS energy: 7.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -431.772849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.772849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.574585 (E_RNA) where: Base-Base interactions energy: -317.931 where: short stacking energy: -114.621 Base-Backbone interact. energy: -0.662 local terms energy: -124.350167 where: bonds (distance) C4'-P energy: -22.363 bonds (distance) P-C4' energy: -30.631 flat angles C4'-P-C4' energy: -25.008 flat angles P-C4'-P energy: -15.070 tors. eta vs tors. theta energy: -31.278 Dist. restrs. and SS energy: 9.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.369 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -399.864402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.864402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.431128 (E_RNA) where: Base-Base interactions energy: -299.761 where: short stacking energy: -103.251 Base-Backbone interact. energy: -0.126 local terms energy: -107.544806 where: bonds (distance) C4'-P energy: -24.239 bonds (distance) P-C4' energy: -24.687 flat angles C4'-P-C4' energy: -17.309 flat angles P-C4'-P energy: -14.922 tors. eta vs tors. theta energy: -26.388 Dist. restrs. and SS energy: 7.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -458.797689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.797689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.914224 (E_RNA) where: Base-Base interactions energy: -333.181 where: short stacking energy: -119.934 Base-Backbone interact. energy: 1.647 local terms energy: -137.380180 where: bonds (distance) C4'-P energy: -27.424 bonds (distance) P-C4' energy: -27.243 flat angles C4'-P-C4' energy: -31.209 flat angles P-C4'-P energy: -19.013 tors. eta vs tors. theta energy: -32.491 Dist. restrs. and SS energy: 10.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -460.251646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.251646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.615344 (E_RNA) where: Base-Base interactions energy: -344.473 where: short stacking energy: -129.752 Base-Backbone interact. energy: -0.480 local terms energy: -123.661984 where: bonds (distance) C4'-P energy: -24.176 bonds (distance) P-C4' energy: -27.109 flat angles C4'-P-C4' energy: -23.626 flat angles P-C4'-P energy: -15.071 tors. eta vs tors. theta energy: -33.680 Dist. restrs. and SS energy: 8.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -366.797203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.797203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.675714 (E_RNA) where: Base-Base interactions energy: -270.147 where: short stacking energy: -100.162 Base-Backbone interact. energy: -0.102 local terms energy: -108.426932 where: bonds (distance) C4'-P energy: -29.692 bonds (distance) P-C4' energy: -17.585 flat angles C4'-P-C4' energy: -25.372 flat angles P-C4'-P energy: -11.432 tors. eta vs tors. theta energy: -24.346 Dist. restrs. and SS energy: 11.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -363.932362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.932362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.960061 (E_RNA) where: Base-Base interactions energy: -269.822 where: short stacking energy: -90.566 Base-Backbone interact. energy: 0.246 local terms energy: -104.217593 where: bonds (distance) C4'-P energy: -25.820 bonds (distance) P-C4' energy: -20.520 flat angles C4'-P-C4' energy: -19.863 flat angles P-C4'-P energy: -8.899 tors. eta vs tors. theta energy: -29.115 Dist. restrs. and SS energy: 9.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.834 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -407.276625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.276625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.283972 (E_RNA) where: Base-Base interactions energy: -296.450 where: short stacking energy: -110.862 Base-Backbone interact. energy: -0.267 local terms energy: -127.208015 where: bonds (distance) C4'-P energy: -23.573 bonds (distance) P-C4' energy: -25.980 flat angles C4'-P-C4' energy: -29.071 flat angles P-C4'-P energy: -15.913 tors. eta vs tors. theta energy: -32.671 Dist. restrs. and SS energy: 16.007 (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: 10 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -317.877069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.877069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.062367 (E_RNA) where: Base-Base interactions energy: -225.623 where: short stacking energy: -89.962 Base-Backbone interact. energy: -0.466 local terms energy: -109.974194 where: bonds (distance) C4'-P energy: -21.667 bonds (distance) P-C4' energy: -29.811 flat angles C4'-P-C4' energy: -17.195 flat angles P-C4'-P energy: -15.539 tors. eta vs tors. theta energy: -25.762 Dist. restrs. and SS energy: 18.185 (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: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -413.271022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.271022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.468304 (E_RNA) where: Base-Base interactions energy: -295.091 where: short stacking energy: -95.715 Base-Backbone interact. energy: -1.055 local terms energy: -127.322606 where: bonds (distance) C4'-P energy: -32.228 bonds (distance) P-C4' energy: -30.442 flat angles C4'-P-C4' energy: -22.797 flat angles P-C4'-P energy: -14.333 tors. eta vs tors. theta energy: -27.523 Dist. restrs. and SS energy: 10.197 (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: 5 Temperature: 0.950000 Total energy: -461.645314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.645314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.081034 (E_RNA) where: Base-Base interactions energy: -343.798 where: short stacking energy: -139.273 Base-Backbone interact. energy: -1.079 local terms energy: -129.204226 where: bonds (distance) C4'-P energy: -26.843 bonds (distance) P-C4' energy: -26.790 flat angles C4'-P-C4' energy: -29.580 flat angles P-C4'-P energy: -17.221 tors. eta vs tors. theta energy: -28.770 Dist. restrs. and SS energy: 12.436 (S_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: 5 Temperature: 1.000000 Total energy: -410.654855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.654855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.813535 (E_RNA) where: Base-Base interactions energy: -309.613 where: short stacking energy: -107.928 Base-Backbone interact. energy: 0.535 local terms energy: -108.735610 where: bonds (distance) C4'-P energy: -31.233 bonds (distance) P-C4' energy: -27.593 flat angles C4'-P-C4' energy: -17.133 flat angles P-C4'-P energy: -11.436 tors. eta vs tors. theta energy: -21.340 Dist. restrs. and SS energy: 7.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -466.075819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.075819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.008028 (E_RNA) where: Base-Base interactions energy: -360.168 where: short stacking energy: -134.280 Base-Backbone interact. energy: -0.197 local terms energy: -112.643522 where: bonds (distance) C4'-P energy: -24.310 bonds (distance) P-C4' energy: -20.760 flat angles C4'-P-C4' energy: -25.686 flat angles P-C4'-P energy: -9.377 tors. eta vs tors. theta energy: -32.509 Dist. restrs. and SS energy: 6.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -393.110597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.110597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.623199 (E_RNA) where: Base-Base interactions energy: -297.251 where: short stacking energy: -107.773 Base-Backbone interact. energy: -0.390 local terms energy: -102.982218 where: bonds (distance) C4'-P energy: -20.831 bonds (distance) P-C4' energy: -23.651 flat angles C4'-P-C4' energy: -15.955 flat angles P-C4'-P energy: -13.052 tors. eta vs tors. theta energy: -29.493 Dist. restrs. and SS energy: 7.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -486.699811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.699811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.408811 (E_RNA) where: Base-Base interactions energy: -373.019 where: short stacking energy: -135.429 Base-Backbone interact. energy: -0.586 local terms energy: -117.811954 where: bonds (distance) C4'-P energy: -16.103 bonds (distance) P-C4' energy: -23.569 flat angles C4'-P-C4' energy: -25.932 flat angles P-C4'-P energy: -16.664 tors. eta vs tors. theta energy: -35.544 Dist. restrs. and SS energy: 2.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.009 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -410.632577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.632577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.949803 (E_RNA) where: Base-Base interactions energy: -296.366 where: short stacking energy: -110.174 Base-Backbone interact. energy: -0.379 local terms energy: -124.277799 where: bonds (distance) C4'-P energy: -25.867 bonds (distance) P-C4' energy: -29.340 flat angles C4'-P-C4' energy: -23.149 flat angles P-C4'-P energy: -14.534 tors. eta vs tors. theta energy: -31.388 Dist. restrs. and SS energy: 9.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.073 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -464.982992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.982992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.121989 (E_RNA) where: Base-Base interactions energy: -332.276 where: short stacking energy: -124.438 Base-Backbone interact. energy: -0.521 local terms energy: -141.325123 where: bonds (distance) C4'-P energy: -23.832 bonds (distance) P-C4' energy: -26.704 flat angles C4'-P-C4' energy: -30.215 flat angles P-C4'-P energy: -24.497 tors. eta vs tors. theta energy: -36.078 Dist. restrs. and SS energy: 9.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -372.507733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.507733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.686258 (E_RNA) where: Base-Base interactions energy: -281.136 where: short stacking energy: -94.174 Base-Backbone interact. energy: -0.030 local terms energy: -100.519939 where: bonds (distance) C4'-P energy: -21.913 bonds (distance) P-C4' energy: -25.152 flat angles C4'-P-C4' energy: -16.175 flat angles P-C4'-P energy: -10.499 tors. eta vs tors. theta energy: -26.781 Dist. restrs. and SS energy: 9.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -412.520636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.520636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.195408 (E_RNA) where: Base-Base interactions energy: -319.619 where: short stacking energy: -110.001 Base-Backbone interact. energy: -0.690 local terms energy: -94.886952 where: bonds (distance) C4'-P energy: -21.449 bonds (distance) P-C4' energy: -18.717 flat angles C4'-P-C4' energy: -15.831 flat angles P-C4'-P energy: -12.102 tors. eta vs tors. theta energy: -26.789 Dist. restrs. and SS energy: 2.675 (S_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: -459.625066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.625066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.102585 (E_RNA) where: Base-Base interactions energy: -337.061 where: short stacking energy: -131.502 Base-Backbone interact. energy: -1.348 local terms energy: -133.693763 where: bonds (distance) C4'-P energy: -28.826 bonds (distance) P-C4' energy: -26.525 flat angles C4'-P-C4' energy: -26.317 flat angles P-C4'-P energy: -20.056 tors. eta vs tors. theta energy: -31.971 Dist. restrs. and SS energy: 12.478 (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: 1 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -423.065594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.065594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.232382 (E_RNA) where: Base-Base interactions energy: -307.711 where: short stacking energy: -103.083 Base-Backbone interact. energy: -0.678 local terms energy: -124.843597 where: bonds (distance) C4'-P energy: -30.551 bonds (distance) P-C4' energy: -22.587 flat angles C4'-P-C4' energy: -25.663 flat angles P-C4'-P energy: -19.433 tors. eta vs tors. theta energy: -26.609 Dist. restrs. and SS energy: 10.167 (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: 6 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -481.047188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.047188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.874323 (E_RNA) where: Base-Base interactions energy: -358.419 where: short stacking energy: -127.409 Base-Backbone interact. energy: 0.518 local terms energy: -130.973520 where: bonds (distance) C4'-P energy: -25.821 bonds (distance) P-C4' energy: -23.229 flat angles C4'-P-C4' energy: -30.191 flat angles P-C4'-P energy: -18.236 tors. eta vs tors. theta energy: -33.497 Dist. restrs. and SS energy: 7.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -411.429914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.429914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.341371 (E_RNA) where: Base-Base interactions energy: -306.247 where: short stacking energy: -97.083 Base-Backbone interact. energy: -0.089 local terms energy: -108.005081 where: bonds (distance) C4'-P energy: -23.246 bonds (distance) P-C4' energy: -25.469 flat angles C4'-P-C4' energy: -21.992 flat angles P-C4'-P energy: -17.724 tors. eta vs tors. theta energy: -19.574 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: 5, replica: 5 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -483.109341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.109341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.478439 (E_RNA) where: Base-Base interactions energy: -351.783 where: short stacking energy: -128.658 Base-Backbone interact. energy: -1.335 local terms energy: -134.941494 where: bonds (distance) C4'-P energy: -27.580 bonds (distance) P-C4' energy: -29.067 flat angles C4'-P-C4' energy: -25.178 flat angles P-C4'-P energy: -19.344 tors. eta vs tors. theta energy: -33.773 Dist. restrs. and SS energy: 3.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.581 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -392.272893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.272893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.786062 (E_RNA) where: Base-Base interactions energy: -282.689 where: short stacking energy: -106.020 Base-Backbone interact. energy: -0.672 local terms energy: -116.425192 where: bonds (distance) C4'-P energy: -14.635 bonds (distance) P-C4' energy: -30.430 flat angles C4'-P-C4' energy: -25.687 flat angles P-C4'-P energy: -15.658 tors. eta vs tors. theta energy: -30.014 Dist. restrs. and SS energy: 7.513 (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: 9 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -458.878786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.878786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.089534 (E_RNA) where: Base-Base interactions energy: -327.370 where: short stacking energy: -118.432 Base-Backbone interact. energy: -0.648 local terms energy: -137.071436 where: bonds (distance) C4'-P energy: -28.421 bonds (distance) P-C4' energy: -26.038 flat angles C4'-P-C4' energy: -31.131 flat angles P-C4'-P energy: -18.835 tors. eta vs tors. theta energy: -32.647 Dist. restrs. and SS energy: 6.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -387.498941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.498941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.857472 (E_RNA) where: Base-Base interactions energy: -277.580 where: short stacking energy: -105.622 Base-Backbone interact. energy: -0.902 local terms energy: -123.375230 where: bonds (distance) C4'-P energy: -26.022 bonds (distance) P-C4' energy: -30.897 flat angles C4'-P-C4' energy: -24.830 flat angles P-C4'-P energy: -13.315 tors. eta vs tors. theta energy: -28.311 Dist. restrs. and SS energy: 14.359 (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: 10 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -437.148435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.148435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.150934 (E_RNA) where: Base-Base interactions energy: -342.528 where: short stacking energy: -129.097 Base-Backbone interact. energy: -0.551 local terms energy: -100.607077 where: bonds (distance) C4'-P energy: -18.903 bonds (distance) P-C4' energy: -15.910 flat angles C4'-P-C4' energy: -24.264 flat angles P-C4'-P energy: -13.505 tors. eta vs tors. theta energy: -28.025 Dist. restrs. and SS energy: 5.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.536 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -385.509624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.509624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.473799 (E_RNA) where: Base-Base interactions energy: -288.011 where: short stacking energy: -107.301 Base-Backbone interact. energy: 0.452 local terms energy: -109.006798 where: bonds (distance) C4'-P energy: -19.200 bonds (distance) P-C4' energy: -19.446 flat angles C4'-P-C4' energy: -27.420 flat angles P-C4'-P energy: -15.210 tors. eta vs tors. theta energy: -27.731 Dist. restrs. and SS energy: 10.964 (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: 3 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -479.115105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.115105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.579554 (E_RNA) where: Base-Base interactions energy: -343.964 where: short stacking energy: -134.343 Base-Backbone interact. energy: -0.842 local terms energy: -144.773431 where: bonds (distance) C4'-P energy: -31.894 bonds (distance) P-C4' energy: -31.174 flat angles C4'-P-C4' energy: -29.143 flat angles P-C4'-P energy: -17.924 tors. eta vs tors. theta energy: -34.639 Dist. restrs. and SS energy: 10.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -481.168929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.168929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.176432 (E_RNA) where: Base-Base interactions energy: -351.628 where: short stacking energy: -140.705 Base-Backbone interact. energy: -0.050 local terms energy: -140.497747 where: bonds (distance) C4'-P energy: -21.038 bonds (distance) P-C4' energy: -32.502 flat angles C4'-P-C4' energy: -29.455 flat angles P-C4'-P energy: -18.830 tors. eta vs tors. theta energy: -38.673 Dist. restrs. and SS energy: 11.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -429.212379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.212379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.521226 (E_RNA) where: Base-Base interactions energy: -319.252 where: short stacking energy: -102.759 Base-Backbone interact. energy: -0.567 local terms energy: -119.726317 where: bonds (distance) C4'-P energy: -19.067 bonds (distance) P-C4' energy: -32.229 flat angles C4'-P-C4' energy: -18.107 flat angles P-C4'-P energy: -21.410 tors. eta vs tors. theta energy: -28.913 Dist. restrs. and SS energy: 8.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.024 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -506.723521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.723521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.503694 (E_RNA) where: Base-Base interactions energy: -382.964 where: short stacking energy: -136.068 Base-Backbone interact. energy: 0.168 local terms energy: -124.707803 where: bonds (distance) C4'-P energy: -23.532 bonds (distance) P-C4' energy: -24.147 flat angles C4'-P-C4' energy: -24.146 flat angles P-C4'-P energy: -16.598 tors. eta vs tors. theta energy: -36.285 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -395.102754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.102754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.902321 (E_RNA) where: Base-Base interactions energy: -307.958 where: short stacking energy: -100.887 Base-Backbone interact. energy: -0.507 local terms energy: -89.437255 where: bonds (distance) C4'-P energy: -24.700 bonds (distance) P-C4' energy: -25.593 flat angles C4'-P-C4' energy: -4.189 flat angles P-C4'-P energy: -14.388 tors. eta vs tors. theta energy: -20.568 Dist. restrs. and SS energy: 2.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -474.532674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.532674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.604568 (E_RNA) where: Base-Base interactions energy: -356.297 where: short stacking energy: -127.406 Base-Backbone interact. energy: -0.450 local terms energy: -130.858364 where: bonds (distance) C4'-P energy: -24.760 bonds (distance) P-C4' energy: -23.919 flat angles C4'-P-C4' energy: -27.866 flat angles P-C4'-P energy: -19.031 tors. eta vs tors. theta energy: -35.282 Dist. restrs. and SS energy: 13.072 (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: 4 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -404.164275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.164275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.202996 (E_RNA) where: Base-Base interactions energy: -300.010 where: short stacking energy: -116.538 Base-Backbone interact. energy: -0.474 local terms energy: -112.718835 where: bonds (distance) C4'-P energy: -18.704 bonds (distance) P-C4' energy: -21.246 flat angles C4'-P-C4' energy: -26.237 flat angles P-C4'-P energy: -16.371 tors. eta vs tors. theta energy: -30.161 Dist. restrs. and SS energy: 9.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -459.930910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.930910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.360383 (E_RNA) where: Base-Base interactions energy: -351.814 where: short stacking energy: -132.760 Base-Backbone interact. energy: -0.639 local terms energy: -115.085115 where: bonds (distance) C4'-P energy: -15.930 bonds (distance) P-C4' energy: -26.616 flat angles C4'-P-C4' energy: -24.981 flat angles P-C4'-P energy: -17.013 tors. eta vs tors. theta energy: -30.545 Dist. restrs. and SS energy: 7.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -423.325728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.325728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.754541 (E_RNA) where: Base-Base interactions energy: -318.795 where: short stacking energy: -116.190 Base-Backbone interact. energy: 2.095 local terms energy: -110.055128 where: bonds (distance) C4'-P energy: -21.968 bonds (distance) P-C4' energy: -28.114 flat angles C4'-P-C4' energy: -21.952 flat angles P-C4'-P energy: -7.986 tors. eta vs tors. theta energy: -30.035 Dist. restrs. and SS energy: 3.429 (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: 7 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -485.534151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.534151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.575469 (E_RNA) where: Base-Base interactions energy: -378.357 where: short stacking energy: -134.835 Base-Backbone interact. energy: 1.102 local terms energy: -109.320095 where: bonds (distance) C4'-P energy: -13.867 bonds (distance) P-C4' energy: -27.911 flat angles C4'-P-C4' energy: -19.255 flat angles P-C4'-P energy: -11.161 tors. eta vs tors. theta energy: -37.127 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -488.060521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.060521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.046043 (E_RNA) where: Base-Base interactions energy: -352.184 where: short stacking energy: -136.408 Base-Backbone interact. energy: -0.486 local terms energy: -140.376577 where: bonds (distance) C4'-P energy: -31.998 bonds (distance) P-C4' energy: -27.149 flat angles C4'-P-C4' energy: -29.956 flat angles P-C4'-P energy: -12.109 tors. eta vs tors. theta energy: -39.165 Dist. restrs. and SS energy: 4.986 (S_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: -450.548893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.548893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.196436 (E_RNA) where: Base-Base interactions energy: -335.857 where: short stacking energy: -134.470 Base-Backbone interact. energy: -0.344 local terms energy: -126.996171 where: bonds (distance) C4'-P energy: -30.526 bonds (distance) P-C4' energy: -28.552 flat angles C4'-P-C4' energy: -24.475 flat angles P-C4'-P energy: -12.176 tors. eta vs tors. theta energy: -31.267 Dist. restrs. and SS energy: 12.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -514.822647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.822647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.173579 (E_RNA) where: Base-Base interactions energy: -379.411 where: short stacking energy: -153.394 Base-Backbone interact. energy: -0.594 local terms energy: -141.168483 where: bonds (distance) C4'-P energy: -24.263 bonds (distance) P-C4' energy: -32.289 flat angles C4'-P-C4' energy: -25.016 flat angles P-C4'-P energy: -24.007 tors. eta vs tors. theta energy: -35.593 Dist. restrs. and SS energy: 6.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -420.890291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.890291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.001257 (E_RNA) where: Base-Base interactions energy: -317.667 where: short stacking energy: -119.065 Base-Backbone interact. energy: -0.957 local terms energy: -113.377714 where: bonds (distance) C4'-P energy: -20.179 bonds (distance) P-C4' energy: -24.076 flat angles C4'-P-C4' energy: -21.692 flat angles P-C4'-P energy: -17.233 tors. eta vs tors. theta energy: -30.198 Dist. restrs. and SS energy: 11.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -478.131120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.131120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.323899 (E_RNA) where: Base-Base interactions energy: -356.868 where: short stacking energy: -140.205 Base-Backbone interact. energy: -0.653 local terms energy: -129.803485 where: bonds (distance) C4'-P energy: -23.183 bonds (distance) P-C4' energy: -22.405 flat angles C4'-P-C4' energy: -27.899 flat angles P-C4'-P energy: -20.416 tors. eta vs tors. theta energy: -35.900 Dist. restrs. and SS energy: 9.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -395.561659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.561659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.234456 (E_RNA) where: Base-Base interactions energy: -285.687 where: short stacking energy: -102.036 Base-Backbone interact. energy: -0.200 local terms energy: -121.347207 where: bonds (distance) C4'-P energy: -18.660 bonds (distance) P-C4' energy: -25.277 flat angles C4'-P-C4' energy: -25.285 flat angles P-C4'-P energy: -25.004 tors. eta vs tors. theta energy: -27.121 Dist. restrs. and SS energy: 11.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -445.490433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.490433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.120150 (E_RNA) where: Base-Base interactions energy: -337.461 where: short stacking energy: -121.298 Base-Backbone interact. energy: -0.388 local terms energy: -113.270722 where: bonds (distance) C4'-P energy: -24.885 bonds (distance) P-C4' energy: -17.855 flat angles C4'-P-C4' energy: -26.008 flat angles P-C4'-P energy: -14.532 tors. eta vs tors. theta energy: -29.992 Dist. restrs. and SS energy: 5.630 (S_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: 8 Temperature: 1.250000 Total energy: -422.096445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.096445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.083936 (E_RNA) where: Base-Base interactions energy: -312.091 where: short stacking energy: -112.165 Base-Backbone interact. energy: -0.355 local terms energy: -117.361387 where: bonds (distance) C4'-P energy: -23.628 bonds (distance) P-C4' energy: -24.639 flat angles C4'-P-C4' energy: -21.311 flat angles P-C4'-P energy: -16.265 tors. eta vs tors. theta energy: -31.518 Dist. restrs. and SS energy: 5.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.723 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -474.596484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.596484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.073833 (E_RNA) where: Base-Base interactions energy: -349.630 where: short stacking energy: -132.752 Base-Backbone interact. energy: -0.402 local terms energy: -129.041828 where: bonds (distance) C4'-P energy: -30.180 bonds (distance) P-C4' energy: -21.177 flat angles C4'-P-C4' energy: -20.746 flat angles P-C4'-P energy: -17.115 tors. eta vs tors. theta energy: -39.825 Dist. restrs. and SS energy: 4.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -414.900101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.900101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.231361 (E_RNA) where: Base-Base interactions energy: -314.463 where: short stacking energy: -116.450 Base-Backbone interact. energy: -0.121 local terms energy: -108.647295 where: bonds (distance) C4'-P energy: -17.966 bonds (distance) P-C4' energy: -22.624 flat angles C4'-P-C4' energy: -26.411 flat angles P-C4'-P energy: -13.362 tors. eta vs tors. theta energy: -28.283 Dist. restrs. and SS energy: 8.331 (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: 6 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -492.243370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.243370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.924517 (E_RNA) where: Base-Base interactions energy: -357.143 where: short stacking energy: -132.445 Base-Backbone interact. energy: -0.061 local terms energy: -138.720471 where: bonds (distance) C4'-P energy: -31.848 bonds (distance) P-C4' energy: -30.224 flat angles C4'-P-C4' energy: -27.388 flat angles P-C4'-P energy: -18.713 tors. eta vs tors. theta energy: -30.548 Dist. restrs. and SS energy: 3.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -522.501647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.501647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.589304 (E_RNA) where: Base-Base interactions energy: -381.041 where: short stacking energy: -145.347 Base-Backbone interact. energy: -0.610 local terms energy: -143.937954 where: bonds (distance) C4'-P energy: -30.864 bonds (distance) P-C4' energy: -26.013 flat angles C4'-P-C4' energy: -27.092 flat angles P-C4'-P energy: -20.363 tors. eta vs tors. theta energy: -39.606 Dist. restrs. and SS energy: 3.088 (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: 3 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -448.653972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.653972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.828922 (E_RNA) where: Base-Base interactions energy: -328.307 where: short stacking energy: -116.181 Base-Backbone interact. energy: -0.366 local terms energy: -129.155780 where: bonds (distance) C4'-P energy: -27.576 bonds (distance) P-C4' energy: -27.637 flat angles C4'-P-C4' energy: -30.130 flat angles P-C4'-P energy: -15.428 tors. eta vs tors. theta energy: -28.386 Dist. restrs. and SS energy: 9.175 (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: 9 Temperature: 1.050000 Total energy: -480.824673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.824673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.237930 (E_RNA) where: Base-Base interactions energy: -352.269 where: short stacking energy: -137.408 Base-Backbone interact. energy: 0.412 local terms energy: -137.380635 where: bonds (distance) C4'-P energy: -22.458 bonds (distance) P-C4' energy: -29.207 flat angles C4'-P-C4' energy: -27.255 flat angles P-C4'-P energy: -21.553 tors. eta vs tors. theta energy: -36.908 Dist. restrs. and SS energy: 8.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -416.372408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.372408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.808509 (E_RNA) where: Base-Base interactions energy: -318.274 where: short stacking energy: -115.874 Base-Backbone interact. energy: 4.534 local terms energy: -115.068076 where: bonds (distance) C4'-P energy: -19.298 bonds (distance) P-C4' energy: -20.627 flat angles C4'-P-C4' energy: -22.653 flat angles P-C4'-P energy: -20.214 tors. eta vs tors. theta energy: -32.276 Dist. restrs. and SS energy: 12.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -466.282608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.282608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.052627 (E_RNA) where: Base-Base interactions energy: -349.052 where: short stacking energy: -131.404 Base-Backbone interact. energy: -0.354 local terms energy: -124.765745 where: bonds (distance) C4'-P energy: -22.902 bonds (distance) P-C4' energy: -18.361 flat angles C4'-P-C4' energy: -32.924 flat angles P-C4'-P energy: -15.590 tors. eta vs tors. theta energy: -34.988 Dist. restrs. and SS energy: 6.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.119 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -380.110407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.110407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.723070 (E_RNA) where: Base-Base interactions energy: -279.845 where: short stacking energy: -107.830 Base-Backbone interact. energy: -0.473 local terms energy: -115.404789 where: bonds (distance) C4'-P energy: -22.768 bonds (distance) P-C4' energy: -26.105 flat angles C4'-P-C4' energy: -28.590 flat angles P-C4'-P energy: -11.458 tors. eta vs tors. theta energy: -26.483 Dist. restrs. and SS energy: 15.613 (S_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: 9 Temperature: 1.250000 Total energy: -517.636511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.636511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.355236 (E_RNA) where: Base-Base interactions energy: -384.058 where: short stacking energy: -143.886 Base-Backbone interact. energy: -0.145 local terms energy: -134.152892 where: bonds (distance) C4'-P energy: -18.054 bonds (distance) P-C4' energy: -30.195 flat angles C4'-P-C4' energy: -27.373 flat angles P-C4'-P energy: -16.669 tors. eta vs tors. theta energy: -41.862 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: 9, replica: 4 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -426.615460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.615460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.953855 (E_RNA) where: Base-Base interactions energy: -310.236 where: short stacking energy: -120.436 Base-Backbone interact. energy: -0.946 local terms energy: -120.771883 where: bonds (distance) C4'-P energy: -22.028 bonds (distance) P-C4' energy: -26.124 flat angles C4'-P-C4' energy: -26.854 flat angles P-C4'-P energy: -10.015 tors. eta vs tors. theta energy: -35.750 Dist. restrs. and SS energy: 5.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -436.298726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.298726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.199856 (E_RNA) where: Base-Base interactions energy: -323.686 where: short stacking energy: -121.316 Base-Backbone interact. energy: -0.499 local terms energy: -120.014147 where: bonds (distance) C4'-P energy: -15.697 bonds (distance) P-C4' energy: -24.266 flat angles C4'-P-C4' energy: -23.100 flat angles P-C4'-P energy: -17.819 tors. eta vs tors. theta energy: -39.132 Dist. restrs. and SS energy: 7.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -540.219342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.219342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.996459 (E_RNA) where: Base-Base interactions energy: -393.884 where: short stacking energy: -145.759 Base-Backbone interact. energy: -0.763 local terms energy: -150.349017 where: bonds (distance) C4'-P energy: -29.065 bonds (distance) P-C4' energy: -28.052 flat angles C4'-P-C4' energy: -27.366 flat angles P-C4'-P energy: -23.929 tors. eta vs tors. theta energy: -41.937 Dist. restrs. and SS energy: 4.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -491.607626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.607626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.831236 (E_RNA) where: Base-Base interactions energy: -351.792 where: short stacking energy: -121.530 Base-Backbone interact. energy: -0.129 local terms energy: -140.909724 where: bonds (distance) C4'-P energy: -29.085 bonds (distance) P-C4' energy: -29.289 flat angles C4'-P-C4' energy: -28.429 flat angles P-C4'-P energy: -20.414 tors. eta vs tors. theta energy: -33.692 Dist. restrs. and SS energy: 1.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -457.840431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.840431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.824962 (E_RNA) where: Base-Base interactions energy: -329.150 where: short stacking energy: -121.117 Base-Backbone interact. energy: -0.502 local terms energy: -136.173538 where: bonds (distance) C4'-P energy: -26.298 bonds (distance) P-C4' energy: -29.548 flat angles C4'-P-C4' energy: -26.962 flat angles P-C4'-P energy: -17.966 tors. eta vs tors. theta energy: -35.400 Dist. restrs. and SS energy: 7.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -487.756405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.756405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.787444 (E_RNA) where: Base-Base interactions energy: -357.678 where: short stacking energy: -134.415 Base-Backbone interact. energy: -1.768 local terms energy: -135.341575 where: bonds (distance) C4'-P energy: -27.745 bonds (distance) P-C4' energy: -29.892 flat angles C4'-P-C4' energy: -24.596 flat angles P-C4'-P energy: -17.948 tors. eta vs tors. theta energy: -35.160 Dist. restrs. and SS energy: 7.031 (S_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: 10 Temperature: 1.100000 Total energy: -463.730499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.730499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.391228 (E_RNA) where: Base-Base interactions energy: -344.075 where: short stacking energy: -128.187 Base-Backbone interact. energy: -1.665 local terms energy: -125.851717 where: bonds (distance) C4'-P energy: -27.863 bonds (distance) P-C4' energy: -25.121 flat angles C4'-P-C4' energy: -24.457 flat angles P-C4'-P energy: -12.936 tors. eta vs tors. theta energy: -35.475 Dist. restrs. and SS energy: 6.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.201 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -418.652852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.652852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.841029 (E_RNA) where: Base-Base interactions energy: -312.133 where: short stacking energy: -110.529 Base-Backbone interact. energy: 3.329 local terms energy: -120.037032 where: bonds (distance) C4'-P energy: -22.327 bonds (distance) P-C4' energy: -27.497 flat angles C4'-P-C4' energy: -21.622 flat angles P-C4'-P energy: -18.156 tors. eta vs tors. theta energy: -30.435 Dist. restrs. and SS energy: 10.188 (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: 7 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -525.283699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.283699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.649892 (E_RNA) where: Base-Base interactions energy: -396.152 where: short stacking energy: -141.493 Base-Backbone interact. energy: -0.296 local terms energy: -129.201967 where: bonds (distance) C4'-P energy: -15.321 bonds (distance) P-C4' energy: -18.997 flat angles C4'-P-C4' energy: -27.159 flat angles P-C4'-P energy: -23.369 tors. eta vs tors. theta energy: -44.356 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: 8, replica: 2 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -452.635143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.635143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.704940 (E_RNA) where: Base-Base interactions energy: -335.148 where: short stacking energy: -121.484 Base-Backbone interact. energy: -0.184 local terms energy: -124.372831 where: bonds (distance) C4'-P energy: -23.483 bonds (distance) P-C4' energy: -27.238 flat angles C4'-P-C4' energy: -20.144 flat angles P-C4'-P energy: -20.026 tors. eta vs tors. theta energy: -33.482 Dist. restrs. and SS energy: 7.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -460.662046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.662046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.662291 (E_RNA) where: Base-Base interactions energy: -338.416 where: short stacking energy: -125.721 Base-Backbone interact. energy: -0.338 local terms energy: -128.908877 where: bonds (distance) C4'-P energy: -27.692 bonds (distance) P-C4' energy: -20.430 flat angles C4'-P-C4' energy: -30.997 flat angles P-C4'-P energy: -16.335 tors. eta vs tors. theta energy: -33.454 Dist. restrs. and SS energy: 7.000 (S_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: 10 Temperature: 1.350000 Total energy: -427.232881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.232881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.037683 (E_RNA) where: Base-Base interactions energy: -320.130 where: short stacking energy: -129.045 Base-Backbone interact. energy: -0.241 local terms energy: -113.666892 where: bonds (distance) C4'-P energy: -21.472 bonds (distance) P-C4' energy: -23.475 flat angles C4'-P-C4' energy: -18.526 flat angles P-C4'-P energy: -17.401 tors. eta vs tors. theta energy: -32.792 Dist. restrs. and SS energy: 6.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -554.560851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.560851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.055439 (E_RNA) where: Base-Base interactions energy: -403.206 where: short stacking energy: -151.176 Base-Backbone interact. energy: -0.462 local terms energy: -155.392479 where: bonds (distance) C4'-P energy: -31.459 bonds (distance) P-C4' energy: -29.424 flat angles C4'-P-C4' energy: -30.112 flat angles P-C4'-P energy: -21.892 tors. eta vs tors. theta energy: -42.505 Dist. restrs. and SS energy: 4.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -498.524744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.524744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.990517 (E_RNA) where: Base-Base interactions energy: -367.649 where: short stacking energy: -125.578 Base-Backbone interact. energy: -0.069 local terms energy: -132.272287 where: bonds (distance) C4'-P energy: -24.028 bonds (distance) P-C4' energy: -24.966 flat angles C4'-P-C4' energy: -28.866 flat angles P-C4'-P energy: -21.786 tors. eta vs tors. theta energy: -32.626 Dist. restrs. and SS energy: 1.466 (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: 3 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -474.060904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.060904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.634515 (E_RNA) where: Base-Base interactions energy: -344.416 where: short stacking energy: -131.139 Base-Backbone interact. energy: 3.658 local terms energy: -143.876642 where: bonds (distance) C4'-P energy: -29.646 bonds (distance) P-C4' energy: -32.177 flat angles C4'-P-C4' energy: -28.501 flat angles P-C4'-P energy: -17.776 tors. eta vs tors. theta energy: -35.776 Dist. restrs. and SS energy: 10.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -489.572103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.572103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.511724 (E_RNA) where: Base-Base interactions energy: -358.021 where: short stacking energy: -129.722 Base-Backbone interact. energy: -0.888 local terms energy: -137.602697 where: bonds (distance) C4'-P energy: -23.932 bonds (distance) P-C4' energy: -31.361 flat angles C4'-P-C4' energy: -25.079 flat angles P-C4'-P energy: -18.623 tors. eta vs tors. theta energy: -38.607 Dist. restrs. and SS energy: 6.940 (S_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: 11 Temperature: 1.100000 Total energy: -470.768187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.768187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.015499 (E_RNA) where: Base-Base interactions energy: -347.450 where: short stacking energy: -134.402 Base-Backbone interact. energy: -0.217 local terms energy: -131.253469 where: bonds (distance) C4'-P energy: -24.724 bonds (distance) P-C4' energy: -26.331 flat angles C4'-P-C4' energy: -27.715 flat angles P-C4'-P energy: -19.759 tors. eta vs tors. theta energy: -32.725 Dist. restrs. and SS energy: 6.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.905 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -550.174249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.174249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.420550 (E_RNA) where: Base-Base interactions energy: -410.008 where: short stacking energy: -153.621 Base-Backbone interact. energy: -0.241 local terms energy: -140.171067 where: bonds (distance) C4'-P energy: -25.369 bonds (distance) P-C4' energy: -27.683 flat angles C4'-P-C4' energy: -22.508 flat angles P-C4'-P energy: -20.844 tors. eta vs tors. theta energy: -43.767 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: 1 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -393.236297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.236297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.630650 (E_RNA) where: Base-Base interactions energy: -290.451 where: short stacking energy: -106.895 Base-Backbone interact. energy: -0.231 local terms energy: -113.948915 where: bonds (distance) C4'-P energy: -23.447 bonds (distance) P-C4' energy: -25.432 flat angles C4'-P-C4' energy: -21.145 flat angles P-C4'-P energy: -16.498 tors. eta vs tors. theta energy: -27.427 Dist. restrs. and SS energy: 11.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -457.411728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.411728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.079305 (E_RNA) where: Base-Base interactions energy: -333.801 where: short stacking energy: -128.774 Base-Backbone interact. energy: -0.215 local terms energy: -134.063864 where: bonds (distance) C4'-P energy: -22.148 bonds (distance) P-C4' energy: -21.720 flat angles C4'-P-C4' energy: -28.223 flat angles P-C4'-P energy: -22.542 tors. eta vs tors. theta energy: -39.431 Dist. restrs. and SS energy: 10.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -450.951348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.951348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.070813 (E_RNA) where: Base-Base interactions energy: -336.665 where: short stacking energy: -120.742 Base-Backbone interact. energy: -0.468 local terms energy: -120.937936 where: bonds (distance) C4'-P energy: -24.138 bonds (distance) P-C4' energy: -28.456 flat angles C4'-P-C4' energy: -24.644 flat angles P-C4'-P energy: -12.055 tors. eta vs tors. theta energy: -31.645 Dist. restrs. and SS energy: 7.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -439.406113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.406113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.568098 (E_RNA) where: Base-Base interactions energy: -329.380 where: short stacking energy: -116.006 Base-Backbone interact. energy: -0.424 local terms energy: -117.763467 where: bonds (distance) C4'-P energy: -19.932 bonds (distance) P-C4' energy: -21.684 flat angles C4'-P-C4' energy: -19.230 flat angles P-C4'-P energy: -23.237 tors. eta vs tors. theta energy: -33.680 Dist. restrs. and SS energy: 8.162 (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: 5 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -536.469013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.469013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.950891 (E_RNA) where: Base-Base interactions energy: -391.318 where: short stacking energy: -155.686 Base-Backbone interact. energy: 1.891 local terms energy: -154.524109 where: bonds (distance) C4'-P energy: -24.882 bonds (distance) P-C4' energy: -32.351 flat angles C4'-P-C4' energy: -30.082 flat angles P-C4'-P energy: -25.441 tors. eta vs tors. theta energy: -41.769 Dist. restrs. and SS energy: 7.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -489.939082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.939082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.834554 (E_RNA) where: Base-Base interactions energy: -358.713 where: short stacking energy: -127.454 Base-Backbone interact. energy: 0.051 local terms energy: -134.172762 where: bonds (distance) C4'-P energy: -25.634 bonds (distance) P-C4' energy: -27.747 flat angles C4'-P-C4' energy: -28.301 flat angles P-C4'-P energy: -21.881 tors. eta vs tors. theta energy: -30.609 Dist. restrs. and SS energy: 2.895 (S_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: 12 Temperature: 1.000000 Total energy: -498.570972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.570972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.476334 (E_RNA) where: Base-Base interactions energy: -378.008 where: short stacking energy: -141.752 Base-Backbone interact. energy: -0.627 local terms energy: -125.840622 where: bonds (distance) C4'-P energy: -20.710 bonds (distance) P-C4' energy: -28.040 flat angles C4'-P-C4' energy: -20.690 flat angles P-C4'-P energy: -16.097 tors. eta vs tors. theta energy: -40.303 Dist. restrs. and SS energy: 5.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -470.220292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.220292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.697267 (E_RNA) where: Base-Base interactions energy: -348.577 where: short stacking energy: -137.104 Base-Backbone interact. energy: 1.993 local terms energy: -131.112750 where: bonds (distance) C4'-P energy: -25.870 bonds (distance) P-C4' energy: -21.961 flat angles C4'-P-C4' energy: -28.695 flat angles P-C4'-P energy: -18.881 tors. eta vs tors. theta energy: -35.706 Dist. restrs. and SS energy: 7.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -557.427616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.427616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.442482 (E_RNA) where: Base-Base interactions energy: -428.862 where: short stacking energy: -163.282 Base-Backbone interact. energy: -0.045 local terms energy: -130.547637 where: bonds (distance) C4'-P energy: -20.965 bonds (distance) P-C4' energy: -28.667 flat angles C4'-P-C4' energy: -18.804 flat angles P-C4'-P energy: -17.264 tors. eta vs tors. theta energy: -44.848 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.012 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -471.803056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.803056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.215185 (E_RNA) where: Base-Base interactions energy: -353.758 where: short stacking energy: -137.151 Base-Backbone interact. energy: 4.817 local terms energy: -129.718622 where: bonds (distance) C4'-P energy: -23.507 bonds (distance) P-C4' energy: -22.264 flat angles C4'-P-C4' energy: -29.664 flat angles P-C4'-P energy: -15.394 tors. eta vs tors. theta energy: -38.889 Dist. restrs. and SS energy: 6.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.444 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -457.276572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.276572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.196348 (E_RNA) where: Base-Base interactions energy: -353.618 where: short stacking energy: -130.911 Base-Backbone interact. energy: 1.195 local terms energy: -113.786191 where: bonds (distance) C4'-P energy: -17.835 bonds (distance) P-C4' energy: -20.657 flat angles C4'-P-C4' energy: -22.975 flat angles P-C4'-P energy: -15.663 tors. eta vs tors. theta energy: -36.657 Dist. restrs. and SS energy: 8.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -417.000708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.000708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.545324 (E_RNA) where: Base-Base interactions energy: -303.694 where: short stacking energy: -114.407 Base-Backbone interact. energy: -2.240 local terms energy: -116.611338 where: bonds (distance) C4'-P energy: -23.696 bonds (distance) P-C4' energy: -22.951 flat angles C4'-P-C4' energy: -26.032 flat angles P-C4'-P energy: -15.376 tors. eta vs tors. theta energy: -28.555 Dist. restrs. and SS energy: 5.545 (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: 4 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -437.662703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.662703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.310042 (E_RNA) where: Base-Base interactions energy: -333.089 where: short stacking energy: -120.451 Base-Backbone interact. energy: -0.112 local terms energy: -111.109021 where: bonds (distance) C4'-P energy: -20.386 bonds (distance) P-C4' energy: -25.225 flat angles C4'-P-C4' energy: -15.958 flat angles P-C4'-P energy: -11.786 tors. eta vs tors. theta energy: -37.754 Dist. restrs. and SS energy: 6.647 (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: 2 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -428.608806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.608806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.734373 (E_RNA) where: Base-Base interactions energy: -321.760 where: short stacking energy: -126.877 Base-Backbone interact. energy: 6.727 local terms energy: -125.701399 where: bonds (distance) C4'-P energy: -25.039 bonds (distance) P-C4' energy: -20.337 flat angles C4'-P-C4' energy: -23.206 flat angles P-C4'-P energy: -19.417 tors. eta vs tors. theta energy: -37.703 Dist. restrs. and SS energy: 12.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -534.650147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.650147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.535003 (E_RNA) where: Base-Base interactions energy: -390.463 where: short stacking energy: -147.717 Base-Backbone interact. energy: -0.076 local terms energy: -146.995774 where: bonds (distance) C4'-P energy: -27.957 bonds (distance) P-C4' energy: -31.086 flat angles C4'-P-C4' energy: -25.937 flat angles P-C4'-P energy: -23.617 tors. eta vs tors. theta energy: -38.400 Dist. restrs. and SS energy: 2.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -489.534511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.534511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.624652 (E_RNA) where: Base-Base interactions energy: -360.895 where: short stacking energy: -136.945 Base-Backbone interact. energy: -0.982 local terms energy: -134.747687 where: bonds (distance) C4'-P energy: -24.711 bonds (distance) P-C4' energy: -27.557 flat angles C4'-P-C4' energy: -25.669 flat angles P-C4'-P energy: -19.840 tors. eta vs tors. theta energy: -36.971 Dist. restrs. and SS energy: 7.090 (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: 6 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -471.693337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.693337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.325285 (E_RNA) where: Base-Base interactions energy: -331.452 where: short stacking energy: -130.825 Base-Backbone interact. energy: -0.008 local terms energy: -145.865364 where: bonds (distance) C4'-P energy: -26.014 bonds (distance) P-C4' energy: -33.351 flat angles C4'-P-C4' energy: -32.530 flat angles P-C4'-P energy: -22.037 tors. eta vs tors. theta energy: -31.934 Dist. restrs. and SS energy: 5.632 (S_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: 13 Temperature: 1.050000 Total energy: -572.804461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.804461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.029932 (E_RNA) where: Base-Base interactions energy: -422.913 where: short stacking energy: -167.504 Base-Backbone interact. energy: -0.005 local terms energy: -150.701691 where: bonds (distance) C4'-P energy: -23.754 bonds (distance) P-C4' energy: -25.569 flat angles C4'-P-C4' energy: -29.510 flat angles P-C4'-P energy: -22.693 tors. eta vs tors. theta energy: -49.175 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.590 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -472.657897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.657897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.785603 (E_RNA) where: Base-Base interactions energy: -342.383 where: short stacking energy: -134.570 Base-Backbone interact. energy: -1.055 local terms energy: -139.347911 where: bonds (distance) C4'-P energy: -29.865 bonds (distance) P-C4' energy: -26.744 flat angles C4'-P-C4' energy: -28.431 flat angles P-C4'-P energy: -15.599 tors. eta vs tors. theta energy: -38.709 Dist. restrs. and SS energy: 10.128 (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: 13 Temperature: 1.150000 Total energy: -482.695591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.695591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.901106 (E_RNA) where: Base-Base interactions energy: -358.799 where: short stacking energy: -140.752 Base-Backbone interact. energy: 0.177 local terms energy: -130.279355 where: bonds (distance) C4'-P energy: -22.835 bonds (distance) P-C4' energy: -25.607 flat angles C4'-P-C4' energy: -30.852 flat angles P-C4'-P energy: -13.621 tors. eta vs tors. theta energy: -37.365 Dist. restrs. and SS energy: 6.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -470.009039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.009039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.196637 (E_RNA) where: Base-Base interactions energy: -340.224 where: short stacking energy: -129.189 Base-Backbone interact. energy: -0.139 local terms energy: -136.832970 where: bonds (distance) C4'-P energy: -23.532 bonds (distance) P-C4' energy: -24.754 flat angles C4'-P-C4' energy: -30.954 flat angles P-C4'-P energy: -16.064 tors. eta vs tors. theta energy: -41.529 Dist. restrs. and SS energy: 7.188 (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: 4 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -461.281747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.281747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.481827 (E_RNA) where: Base-Base interactions energy: -343.887 where: short stacking energy: -121.134 Base-Backbone interact. energy: -0.796 local terms energy: -118.798897 where: bonds (distance) C4'-P energy: -23.767 bonds (distance) P-C4' energy: -18.816 flat angles C4'-P-C4' energy: -26.828 flat angles P-C4'-P energy: -15.490 tors. eta vs tors. theta energy: -33.898 Dist. restrs. and SS energy: 2.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -406.098962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.098962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.905102 (E_RNA) where: Base-Base interactions energy: -309.245 where: short stacking energy: -115.424 Base-Backbone interact. energy: 0.231 local terms energy: -104.891963 where: bonds (distance) C4'-P energy: -18.225 bonds (distance) P-C4' energy: -16.950 flat angles C4'-P-C4' energy: -22.991 flat angles P-C4'-P energy: -13.212 tors. eta vs tors. theta energy: -33.514 Dist. restrs. and SS energy: 7.806 (S_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: 13 Temperature: 1.350000 Total energy: -437.388467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.388467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.776524 (E_RNA) where: Base-Base interactions energy: -321.501 where: short stacking energy: -128.919 Base-Backbone interact. energy: -0.985 local terms energy: -124.290949 where: bonds (distance) C4'-P energy: -22.321 bonds (distance) P-C4' energy: -12.492 flat angles C4'-P-C4' energy: -29.714 flat angles P-C4'-P energy: -21.124 tors. eta vs tors. theta energy: -38.640 Dist. restrs. and SS energy: 9.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -536.526080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.526080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.157008 (E_RNA) where: Base-Base interactions energy: -388.609 where: short stacking energy: -148.794 Base-Backbone interact. energy: 0.167 local terms energy: -151.715390 where: bonds (distance) C4'-P energy: -29.470 bonds (distance) P-C4' energy: -26.385 flat angles C4'-P-C4' energy: -32.315 flat angles P-C4'-P energy: -22.511 tors. eta vs tors. theta energy: -41.034 Dist. restrs. and SS energy: 3.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -499.763141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.763141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.344371 (E_RNA) where: Base-Base interactions energy: -368.459 where: short stacking energy: -137.401 Base-Backbone interact. energy: -0.525 local terms energy: -138.360853 where: bonds (distance) C4'-P energy: -29.985 bonds (distance) P-C4' energy: -29.736 flat angles C4'-P-C4' energy: -22.201 flat angles P-C4'-P energy: -19.235 tors. eta vs tors. theta energy: -37.204 Dist. restrs. and SS energy: 7.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -596.476594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.476594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.575891 (E_RNA) where: Base-Base interactions energy: -443.298 where: short stacking energy: -170.572 Base-Backbone interact. energy: -0.001 local terms energy: -153.276635 where: bonds (distance) C4'-P energy: -29.373 bonds (distance) P-C4' energy: -28.691 flat angles C4'-P-C4' energy: -23.449 flat angles P-C4'-P energy: -24.200 tors. eta vs tors. theta energy: -47.564 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: 6 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -467.724035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.724035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.754237 (E_RNA) where: Base-Base interactions energy: -343.855 where: short stacking energy: -124.880 Base-Backbone interact. energy: -0.030 local terms energy: -125.869425 where: bonds (distance) C4'-P energy: -25.840 bonds (distance) P-C4' energy: -25.252 flat angles C4'-P-C4' energy: -28.139 flat angles P-C4'-P energy: -16.832 tors. eta vs tors. theta energy: -29.806 Dist. restrs. and SS energy: 2.030 (S_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: 14 Temperature: 1.100000 Total energy: -489.559026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.559026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.249858 (E_RNA) where: Base-Base interactions energy: -352.080 where: short stacking energy: -128.228 Base-Backbone interact. energy: 0.360 local terms energy: -139.529918 where: bonds (distance) C4'-P energy: -31.236 bonds (distance) P-C4' energy: -24.621 flat angles C4'-P-C4' energy: -26.977 flat angles P-C4'-P energy: -21.970 tors. eta vs tors. theta energy: -34.726 Dist. restrs. and SS energy: 1.691 (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: 3 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -456.129214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.129214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.697620 (E_RNA) where: Base-Base interactions energy: -332.672 where: short stacking energy: -128.492 Base-Backbone interact. energy: -0.779 local terms energy: -134.246856 where: bonds (distance) C4'-P energy: -22.499 bonds (distance) P-C4' energy: -21.707 flat angles C4'-P-C4' energy: -30.684 flat angles P-C4'-P energy: -21.831 tors. eta vs tors. theta energy: -37.526 Dist. restrs. and SS energy: 11.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -476.407445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.407445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.696393 (E_RNA) where: Base-Base interactions energy: -351.049 where: short stacking energy: -135.572 Base-Backbone interact. energy: 1.982 local terms energy: -135.629098 where: bonds (distance) C4'-P energy: -27.120 bonds (distance) P-C4' energy: -23.128 flat angles C4'-P-C4' energy: -31.635 flat angles P-C4'-P energy: -14.678 tors. eta vs tors. theta energy: -39.068 Dist. restrs. and SS energy: 8.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -473.900089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.900089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.931933 (E_RNA) where: Base-Base interactions energy: -356.911 where: short stacking energy: -130.245 Base-Backbone interact. energy: -0.387 local terms energy: -121.762722 where: bonds (distance) C4'-P energy: -27.872 bonds (distance) P-C4' energy: -24.097 flat angles C4'-P-C4' energy: -16.032 flat angles P-C4'-P energy: -18.299 tors. eta vs tors. theta energy: -35.463 Dist. restrs. and SS energy: 5.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -436.895455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.895455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.940955 (E_RNA) where: Base-Base interactions energy: -318.452 where: short stacking energy: -121.445 Base-Backbone interact. energy: -0.107 local terms energy: -125.382025 where: bonds (distance) C4'-P energy: -26.196 bonds (distance) P-C4' energy: -24.884 flat angles C4'-P-C4' energy: -30.010 flat angles P-C4'-P energy: -12.924 tors. eta vs tors. theta energy: -31.368 Dist. restrs. and SS energy: 7.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -402.539375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.539375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.316046 (E_RNA) where: Base-Base interactions energy: -303.663 where: short stacking energy: -115.767 Base-Backbone interact. energy: -0.283 local terms energy: -106.369887 where: bonds (distance) C4'-P energy: -20.538 bonds (distance) P-C4' energy: -20.385 flat angles C4'-P-C4' energy: -20.865 flat angles P-C4'-P energy: -14.372 tors. eta vs tors. theta energy: -30.210 Dist. restrs. and SS energy: 7.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -543.425408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.425408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.012518 (E_RNA) where: Base-Base interactions energy: -392.441 where: short stacking energy: -146.367 Base-Backbone interact. energy: -0.327 local terms energy: -153.245177 where: bonds (distance) C4'-P energy: -25.972 bonds (distance) P-C4' energy: -34.187 flat angles C4'-P-C4' energy: -30.047 flat angles P-C4'-P energy: -25.163 tors. eta vs tors. theta energy: -37.877 Dist. restrs. and SS energy: 2.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -597.883067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.883067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.359816 (E_RNA) where: Base-Base interactions energy: -432.593 where: short stacking energy: -168.896 Base-Backbone interact. energy: -0.001 local terms energy: -165.782862 where: bonds (distance) C4'-P energy: -28.668 bonds (distance) P-C4' energy: -30.440 flat angles C4'-P-C4' energy: -29.097 flat angles P-C4'-P energy: -27.664 tors. eta vs tors. theta energy: -49.914 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -485.793073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.793073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.945359 (E_RNA) where: Base-Base interactions energy: -361.512 where: short stacking energy: -130.389 Base-Backbone interact. energy: -0.695 local terms energy: -133.738248 where: bonds (distance) C4'-P energy: -20.950 bonds (distance) P-C4' energy: -29.198 flat angles C4'-P-C4' energy: -27.936 flat angles P-C4'-P energy: -18.319 tors. eta vs tors. theta energy: -37.335 Dist. restrs. and SS energy: 10.152 (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: 10 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -490.742956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.742956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.798418 (E_RNA) where: Base-Base interactions energy: -357.192 where: short stacking energy: -132.174 Base-Backbone interact. energy: -0.229 local terms energy: -139.376637 where: bonds (distance) C4'-P energy: -25.312 bonds (distance) P-C4' energy: -31.137 flat angles C4'-P-C4' energy: -24.809 flat angles P-C4'-P energy: -22.883 tors. eta vs tors. theta energy: -35.235 Dist. restrs. and SS energy: 6.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -452.271003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.271003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.912743 (E_RNA) where: Base-Base interactions energy: -339.466 where: short stacking energy: -118.941 Base-Backbone interact. energy: 2.048 local terms energy: -118.494374 where: bonds (distance) C4'-P energy: -25.513 bonds (distance) P-C4' energy: -22.646 flat angles C4'-P-C4' energy: -16.686 flat angles P-C4'-P energy: -22.643 tors. eta vs tors. theta energy: -31.006 Dist. restrs. and SS energy: 3.642 (S_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: -494.149685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.149685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.225120 (E_RNA) where: Base-Base interactions energy: -371.521 where: short stacking energy: -144.948 Base-Backbone interact. energy: 0.328 local terms energy: -128.031926 where: bonds (distance) C4'-P energy: -13.914 bonds (distance) P-C4' energy: -30.389 flat angles C4'-P-C4' energy: -26.215 flat angles P-C4'-P energy: -18.977 tors. eta vs tors. theta energy: -38.536 Dist. restrs. and SS energy: 5.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -442.403399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.403399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.796397 (E_RNA) where: Base-Base interactions energy: -324.325 where: short stacking energy: -125.677 Base-Backbone interact. energy: -0.506 local terms energy: -124.965662 where: bonds (distance) C4'-P energy: -26.140 bonds (distance) P-C4' energy: -18.690 flat angles C4'-P-C4' energy: -25.601 flat angles P-C4'-P energy: -13.255 tors. eta vs tors. theta energy: -41.280 Dist. restrs. and SS energy: 7.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -447.568571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.568571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.332738 (E_RNA) where: Base-Base interactions energy: -333.285 where: short stacking energy: -132.812 Base-Backbone interact. energy: -0.349 local terms energy: -125.699366 where: bonds (distance) C4'-P energy: -24.315 bonds (distance) P-C4' energy: -24.534 flat angles C4'-P-C4' energy: -23.079 flat angles P-C4'-P energy: -15.740 tors. eta vs tors. theta energy: -38.031 Dist. restrs. and SS energy: 11.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -447.343320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.343320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.809296 (E_RNA) where: Base-Base interactions energy: -333.434 where: short stacking energy: -124.854 Base-Backbone interact. energy: -0.244 local terms energy: -118.131603 where: bonds (distance) C4'-P energy: -21.866 bonds (distance) P-C4' energy: -14.342 flat angles C4'-P-C4' energy: -23.340 flat angles P-C4'-P energy: -24.806 tors. eta vs tors. theta energy: -33.777 Dist. restrs. and SS energy: 4.466 (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: 15 Temperature: 1.350000 Total energy: -478.988498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.988498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.981250 (E_RNA) where: Base-Base interactions energy: -369.199 where: short stacking energy: -142.622 Base-Backbone interact. energy: -0.953 local terms energy: -114.829526 where: bonds (distance) C4'-P energy: -24.993 bonds (distance) P-C4' energy: -18.377 flat angles C4'-P-C4' energy: -18.411 flat angles P-C4'-P energy: -15.723 tors. eta vs tors. theta energy: -37.325 Dist. restrs. and SS energy: 5.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -610.639319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.639319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.787036 (E_RNA) where: Base-Base interactions energy: -445.848 where: short stacking energy: -170.747 Base-Backbone interact. energy: -0.026 local terms energy: -164.912729 where: bonds (distance) C4'-P energy: -29.704 bonds (distance) P-C4' energy: -30.248 flat angles C4'-P-C4' energy: -29.502 flat angles P-C4'-P energy: -26.109 tors. eta vs tors. theta energy: -49.350 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: 16 Temperature: 0.950000 Total energy: -532.549311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.549311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.617953 (E_RNA) where: Base-Base interactions energy: -396.491 where: short stacking energy: -151.610 Base-Backbone interact. energy: -0.559 local terms energy: -139.568291 where: bonds (distance) C4'-P energy: -24.828 bonds (distance) P-C4' energy: -28.233 flat angles C4'-P-C4' energy: -26.636 flat angles P-C4'-P energy: -19.971 tors. eta vs tors. theta energy: -39.901 Dist. restrs. and SS energy: 4.069 (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: 10 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -499.775017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.775017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.762557 (E_RNA) where: Base-Base interactions energy: -384.811 where: short stacking energy: -145.896 Base-Backbone interact. energy: 0.280 local terms energy: -122.231604 where: bonds (distance) C4'-P energy: -15.506 bonds (distance) P-C4' energy: -30.277 flat angles C4'-P-C4' energy: -24.852 flat angles P-C4'-P energy: -17.009 tors. eta vs tors. theta energy: -34.587 Dist. restrs. and SS energy: 6.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -471.195196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.195196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.520967 (E_RNA) where: Base-Base interactions energy: -343.025 where: short stacking energy: -139.878 Base-Backbone interact. energy: 0.106 local terms energy: -141.602358 where: bonds (distance) C4'-P energy: -29.323 bonds (distance) P-C4' energy: -28.345 flat angles C4'-P-C4' energy: -24.468 flat angles P-C4'-P energy: -17.506 tors. eta vs tors. theta energy: -41.960 Dist. restrs. and SS energy: 13.326 (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: 8 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -510.940860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.940860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.967082 (E_RNA) where: Base-Base interactions energy: -373.531 where: short stacking energy: -140.024 Base-Backbone interact. energy: -0.194 local terms energy: -142.241982 where: bonds (distance) C4'-P energy: -24.551 bonds (distance) P-C4' energy: -27.141 flat angles C4'-P-C4' energy: -28.504 flat angles P-C4'-P energy: -22.290 tors. eta vs tors. theta energy: -39.756 Dist. restrs. and SS energy: 5.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -465.205315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.205315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.216286 (E_RNA) where: Base-Base interactions energy: -349.749 where: short stacking energy: -126.160 Base-Backbone interact. energy: 2.300 local terms energy: -126.767434 where: bonds (distance) C4'-P energy: -23.531 bonds (distance) P-C4' energy: -23.093 flat angles C4'-P-C4' energy: -27.573 flat angles P-C4'-P energy: -15.674 tors. eta vs tors. theta energy: -36.897 Dist. restrs. and SS energy: 9.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -453.526522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.526522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.630137 (E_RNA) where: Base-Base interactions energy: -339.178 where: short stacking energy: -137.821 Base-Backbone interact. energy: -0.387 local terms energy: -127.065170 where: bonds (distance) C4'-P energy: -27.399 bonds (distance) P-C4' energy: -22.079 flat angles C4'-P-C4' energy: -22.046 flat angles P-C4'-P energy: -17.308 tors. eta vs tors. theta energy: -38.233 Dist. restrs. and SS energy: 13.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -432.440218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.440218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.737766 (E_RNA) where: Base-Base interactions energy: -318.418 where: short stacking energy: -110.656 Base-Backbone interact. energy: 0.665 local terms energy: -119.984765 where: bonds (distance) C4'-P energy: -23.621 bonds (distance) P-C4' energy: -25.656 flat angles C4'-P-C4' energy: -22.698 flat angles P-C4'-P energy: -15.201 tors. eta vs tors. theta energy: -32.808 Dist. restrs. and SS energy: 5.298 (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: 16 Temperature: 1.300000 Total energy: -525.435041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.435041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.932613 (E_RNA) where: Base-Base interactions energy: -395.750 where: short stacking energy: -149.317 Base-Backbone interact. energy: -1.042 local terms energy: -129.140040 where: bonds (distance) C4'-P energy: -23.928 bonds (distance) P-C4' energy: -21.331 flat angles C4'-P-C4' energy: -24.133 flat angles P-C4'-P energy: -18.098 tors. eta vs tors. theta energy: -41.650 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: 4 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -441.585054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.585054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.023562 (E_RNA) where: Base-Base interactions energy: -326.506 where: short stacking energy: -116.452 Base-Backbone interact. energy: -0.175 local terms energy: -120.343030 where: bonds (distance) C4'-P energy: -24.771 bonds (distance) P-C4' energy: -24.474 flat angles C4'-P-C4' energy: -21.861 flat angles P-C4'-P energy: -16.530 tors. eta vs tors. theta energy: -32.707 Dist. restrs. and SS energy: 5.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -610.240470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.240470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.354161 (E_RNA) where: Base-Base interactions energy: -446.917 where: short stacking energy: -177.629 Base-Backbone interact. energy: -0.158 local terms energy: -163.279803 where: bonds (distance) C4'-P energy: -23.420 bonds (distance) P-C4' energy: -28.051 flat angles C4'-P-C4' energy: -35.329 flat angles P-C4'-P energy: -23.999 tors. eta vs tors. theta energy: -52.480 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: 17 Temperature: 0.950000 Total energy: -536.720121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.720121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.635634 (E_RNA) where: Base-Base interactions energy: -399.808 where: short stacking energy: -148.809 Base-Backbone interact. energy: -0.448 local terms energy: -139.379655 where: bonds (distance) C4'-P energy: -17.601 bonds (distance) P-C4' energy: -31.515 flat angles C4'-P-C4' energy: -25.898 flat angles P-C4'-P energy: -23.619 tors. eta vs tors. theta energy: -40.746 Dist. restrs. and SS energy: 2.916 (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: 10 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -492.288544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.288544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.035906 (E_RNA) where: Base-Base interactions energy: -361.595 where: short stacking energy: -137.341 Base-Backbone interact. energy: -0.993 local terms energy: -137.519020 where: bonds (distance) C4'-P energy: -23.460 bonds (distance) P-C4' energy: -26.790 flat angles C4'-P-C4' energy: -32.485 flat angles P-C4'-P energy: -17.057 tors. eta vs tors. theta energy: -37.727 Dist. restrs. and SS energy: 7.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -512.838066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.838066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.110952 (E_RNA) where: Base-Base interactions energy: -377.283 where: short stacking energy: -149.231 Base-Backbone interact. energy: 0.717 local terms energy: -139.544948 where: bonds (distance) C4'-P energy: -18.246 bonds (distance) P-C4' energy: -25.837 flat angles C4'-P-C4' energy: -31.674 flat angles P-C4'-P energy: -24.556 tors. eta vs tors. theta energy: -39.232 Dist. restrs. and SS energy: 3.273 (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: 9 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -469.937263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.937263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.790952 (E_RNA) where: Base-Base interactions energy: -354.756 where: short stacking energy: -143.127 Base-Backbone interact. energy: -0.392 local terms energy: -125.642993 where: bonds (distance) C4'-P energy: -25.076 bonds (distance) P-C4' energy: -27.268 flat angles C4'-P-C4' energy: -22.305 flat angles P-C4'-P energy: -12.494 tors. eta vs tors. theta energy: -38.500 Dist. restrs. and SS energy: 10.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -455.501838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.501838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.668391 (E_RNA) where: Base-Base interactions energy: -334.661 where: short stacking energy: -114.981 Base-Backbone interact. energy: 2.782 local terms energy: -124.789236 where: bonds (distance) C4'-P energy: -24.307 bonds (distance) P-C4' energy: -27.456 flat angles C4'-P-C4' energy: -21.120 flat angles P-C4'-P energy: -20.969 tors. eta vs tors. theta energy: -30.937 Dist. restrs. and SS energy: 1.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -457.480079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.480079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.761511 (E_RNA) where: Base-Base interactions energy: -348.127 where: short stacking energy: -122.280 Base-Backbone interact. energy: 0.074 local terms energy: -121.707717 where: bonds (distance) C4'-P energy: -23.835 bonds (distance) P-C4' energy: -16.855 flat angles C4'-P-C4' energy: -27.632 flat angles P-C4'-P energy: -18.292 tors. eta vs tors. theta energy: -35.094 Dist. restrs. and SS energy: 12.281 (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: 1 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -534.768071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.768071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.672840 (E_RNA) where: Base-Base interactions energy: -398.011 where: short stacking energy: -152.098 Base-Backbone interact. energy: -0.008 local terms energy: -138.654087 where: bonds (distance) C4'-P energy: -23.515 bonds (distance) P-C4' energy: -22.958 flat angles C4'-P-C4' energy: -22.832 flat angles P-C4'-P energy: -22.722 tors. eta vs tors. theta energy: -46.628 Dist. restrs. and SS energy: 1.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -452.558586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.558586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.545768 (E_RNA) where: Base-Base interactions energy: -329.778 where: short stacking energy: -123.696 Base-Backbone interact. energy: 0.292 local terms energy: -130.059959 where: bonds (distance) C4'-P energy: -19.996 bonds (distance) P-C4' energy: -28.209 flat angles C4'-P-C4' energy: -26.211 flat angles P-C4'-P energy: -19.238 tors. eta vs tors. theta energy: -36.406 Dist. restrs. and SS energy: 6.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -444.206413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.206413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.487795 (E_RNA) where: Base-Base interactions energy: -332.084 where: short stacking energy: -131.550 Base-Backbone interact. energy: -0.499 local terms energy: -115.904071 where: bonds (distance) C4'-P energy: -24.343 bonds (distance) P-C4' energy: -16.315 flat angles C4'-P-C4' energy: -26.539 flat angles P-C4'-P energy: -11.619 tors. eta vs tors. theta energy: -37.088 Dist. restrs. and SS energy: 4.281 (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: 7 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -597.574433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.574433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.841072 (E_RNA) where: Base-Base interactions energy: -432.277 where: short stacking energy: -169.096 Base-Backbone interact. energy: -0.015 local terms energy: -165.549130 where: bonds (distance) C4'-P energy: -25.818 bonds (distance) P-C4' energy: -29.361 flat angles C4'-P-C4' energy: -32.602 flat angles P-C4'-P energy: -27.097 tors. eta vs tors. theta energy: -50.671 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -521.393758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.393758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.535840 (E_RNA) where: Base-Base interactions energy: -380.349 where: short stacking energy: -141.664 Base-Backbone interact. energy: -0.130 local terms energy: -146.056975 where: bonds (distance) C4'-P energy: -30.772 bonds (distance) P-C4' energy: -27.383 flat angles C4'-P-C4' energy: -29.574 flat angles P-C4'-P energy: -21.316 tors. eta vs tors. theta energy: -37.011 Dist. restrs. and SS energy: 5.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -522.546410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.546410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.043285 (E_RNA) where: Base-Base interactions energy: -378.916 where: short stacking energy: -144.137 Base-Backbone interact. energy: -0.679 local terms energy: -145.448270 where: bonds (distance) C4'-P energy: -29.141 bonds (distance) P-C4' energy: -28.659 flat angles C4'-P-C4' energy: -28.668 flat angles P-C4'-P energy: -22.131 tors. eta vs tors. theta energy: -36.848 Dist. restrs. and SS energy: 2.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -492.539286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.539286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.071752 (E_RNA) where: Base-Base interactions energy: -358.184 where: short stacking energy: -137.330 Base-Backbone interact. energy: -0.244 local terms energy: -140.643051 where: bonds (distance) C4'-P energy: -28.614 bonds (distance) P-C4' energy: -27.702 flat angles C4'-P-C4' energy: -26.850 flat angles P-C4'-P energy: -18.299 tors. eta vs tors. theta energy: -39.178 Dist. restrs. and SS energy: 6.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -473.812193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.812193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.165346 (E_RNA) where: Base-Base interactions energy: -352.954 where: short stacking energy: -125.397 Base-Backbone interact. energy: -0.637 local terms energy: -131.574280 where: bonds (distance) C4'-P energy: -27.966 bonds (distance) P-C4' energy: -24.374 flat angles C4'-P-C4' energy: -23.783 flat angles P-C4'-P energy: -18.494 tors. eta vs tors. theta energy: -36.957 Dist. restrs. and SS energy: 11.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -493.791269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.791269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.297749 (E_RNA) where: Base-Base interactions energy: -358.694 where: short stacking energy: -120.498 Base-Backbone interact. energy: 1.404 local terms energy: -138.007447 where: bonds (distance) C4'-P energy: -24.612 bonds (distance) P-C4' energy: -24.994 flat angles C4'-P-C4' energy: -30.939 flat angles P-C4'-P energy: -22.762 tors. eta vs tors. theta energy: -34.700 Dist. restrs. and SS energy: 1.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -538.616926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.616926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.620663 (E_RNA) where: Base-Base interactions energy: -396.912 where: short stacking energy: -152.103 Base-Backbone interact. energy: -0.009 local terms energy: -143.699339 where: bonds (distance) C4'-P energy: -26.637 bonds (distance) P-C4' energy: -26.264 flat angles C4'-P-C4' energy: -21.207 flat angles P-C4'-P energy: -23.279 tors. eta vs tors. theta energy: -46.313 Dist. restrs. and SS energy: 2.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -454.816071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.816071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.087468 (E_RNA) where: Base-Base interactions energy: -351.569 where: short stacking energy: -130.339 Base-Backbone interact. energy: -0.413 local terms energy: -116.105313 where: bonds (distance) C4'-P energy: -21.112 bonds (distance) P-C4' energy: -25.929 flat angles C4'-P-C4' energy: -17.622 flat angles P-C4'-P energy: -13.304 tors. eta vs tors. theta energy: -38.139 Dist. restrs. and SS energy: 13.271 (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: 4 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -461.000249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.000249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.844820 (E_RNA) where: Base-Base interactions energy: -344.000 where: short stacking energy: -127.280 Base-Backbone interact. energy: -0.337 local terms energy: -124.508683 where: bonds (distance) C4'-P energy: -21.344 bonds (distance) P-C4' energy: -29.953 flat angles C4'-P-C4' energy: -14.045 flat angles P-C4'-P energy: -19.774 tors. eta vs tors. theta energy: -39.393 Dist. restrs. and SS energy: 7.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -444.142371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.142371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.795164 (E_RNA) where: Base-Base interactions energy: -329.528 where: short stacking energy: -118.532 Base-Backbone interact. energy: 1.524 local terms energy: -119.790854 where: bonds (distance) C4'-P energy: -23.121 bonds (distance) P-C4' energy: -19.858 flat angles C4'-P-C4' energy: -20.790 flat angles P-C4'-P energy: -19.782 tors. eta vs tors. theta energy: -36.240 Dist. restrs. and SS energy: 3.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -607.346541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.346541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.483460 (E_RNA) where: Base-Base interactions energy: -445.999 where: short stacking energy: -169.493 Base-Backbone interact. energy: -0.001 local terms energy: -161.483009 where: bonds (distance) C4'-P energy: -26.844 bonds (distance) P-C4' energy: -27.575 flat angles C4'-P-C4' energy: -32.242 flat angles P-C4'-P energy: -24.145 tors. eta vs tors. theta energy: -50.677 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: 8 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -535.296013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.296013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.457763 (E_RNA) where: Base-Base interactions energy: -395.776 where: short stacking energy: -147.699 Base-Backbone interact. energy: 0.025 local terms energy: -141.706763 where: bonds (distance) C4'-P energy: -27.312 bonds (distance) P-C4' energy: -27.386 flat angles C4'-P-C4' energy: -26.006 flat angles P-C4'-P energy: -24.050 tors. eta vs tors. theta energy: -36.952 Dist. restrs. and SS energy: 2.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -527.160844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.160844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.940758 (E_RNA) where: Base-Base interactions energy: -383.755 where: short stacking energy: -146.648 Base-Backbone interact. energy: -0.608 local terms energy: -147.577872 where: bonds (distance) C4'-P energy: -25.548 bonds (distance) P-C4' energy: -31.843 flat angles C4'-P-C4' energy: -26.914 flat angles P-C4'-P energy: -21.147 tors. eta vs tors. theta energy: -42.125 Dist. restrs. and SS energy: 4.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -495.739958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.739958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.093628 (E_RNA) where: Base-Base interactions energy: -360.228 where: short stacking energy: -132.629 Base-Backbone interact. energy: -1.216 local terms energy: -139.649465 where: bonds (distance) C4'-P energy: -29.923 bonds (distance) P-C4' energy: -27.741 flat angles C4'-P-C4' energy: -30.090 flat angles P-C4'-P energy: -16.044 tors. eta vs tors. theta energy: -35.852 Dist. restrs. and SS energy: 5.354 (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: 9 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -533.365169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.365169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.791323 (E_RNA) where: Base-Base interactions energy: -400.930 where: short stacking energy: -150.826 Base-Backbone interact. energy: -0.008 local terms energy: -132.853313 where: bonds (distance) C4'-P energy: -23.113 bonds (distance) P-C4' energy: -23.883 flat angles C4'-P-C4' energy: -27.144 flat angles P-C4'-P energy: -13.653 tors. eta vs tors. theta energy: -45.061 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -552.274325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.274325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.519121 (E_RNA) where: Base-Base interactions energy: -406.624 where: short stacking energy: -148.904 Base-Backbone interact. energy: -0.213 local terms energy: -145.682495 where: bonds (distance) C4'-P energy: -21.055 bonds (distance) P-C4' energy: -25.392 flat angles C4'-P-C4' energy: -28.797 flat angles P-C4'-P energy: -25.514 tors. eta vs tors. theta energy: -44.924 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -465.945958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.945958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.589897 (E_RNA) where: Base-Base interactions energy: -346.633 where: short stacking energy: -122.801 Base-Backbone interact. energy: -0.836 local terms energy: -124.121065 where: bonds (distance) C4'-P energy: -23.859 bonds (distance) P-C4' energy: -28.024 flat angles C4'-P-C4' energy: -28.403 flat angles P-C4'-P energy: -9.779 tors. eta vs tors. theta energy: -34.056 Dist. restrs. and SS energy: 5.644 (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: 4 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -466.988060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.988060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.351966 (E_RNA) where: Base-Base interactions energy: -350.821 where: short stacking energy: -133.250 Base-Backbone interact. energy: 0.779 local terms energy: -125.309411 where: bonds (distance) C4'-P energy: -15.530 bonds (distance) P-C4' energy: -29.396 flat angles C4'-P-C4' energy: -26.641 flat angles P-C4'-P energy: -15.223 tors. eta vs tors. theta energy: -38.519 Dist. restrs. and SS energy: 8.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -425.338433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.338433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.183931 (E_RNA) where: Base-Base interactions energy: -317.098 where: short stacking energy: -116.853 Base-Backbone interact. energy: -0.426 local terms energy: -120.659101 where: bonds (distance) C4'-P energy: -27.906 bonds (distance) P-C4' energy: -24.248 flat angles C4'-P-C4' energy: -10.608 flat angles P-C4'-P energy: -23.085 tors. eta vs tors. theta energy: -34.813 Dist. restrs. and SS energy: 12.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -456.652067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.652067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.965897 (E_RNA) where: Base-Base interactions energy: -346.376 where: short stacking energy: -130.135 Base-Backbone interact. energy: 2.198 local terms energy: -113.788784 where: bonds (distance) C4'-P energy: -19.888 bonds (distance) P-C4' energy: -21.832 flat angles C4'-P-C4' energy: -21.347 flat angles P-C4'-P energy: -17.030 tors. eta vs tors. theta energy: -33.693 Dist. restrs. and SS energy: 1.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -602.472071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.472071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.576668 (E_RNA) where: Base-Base interactions energy: -444.889 where: short stacking energy: -173.251 Base-Backbone interact. energy: -0.002 local terms energy: -157.686377 where: bonds (distance) C4'-P energy: -24.223 bonds (distance) P-C4' energy: -24.134 flat angles C4'-P-C4' energy: -33.331 flat angles P-C4'-P energy: -23.877 tors. eta vs tors. theta energy: -52.121 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: 8 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -526.934450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.934450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.675129 (E_RNA) where: Base-Base interactions energy: -389.528 where: short stacking energy: -151.238 Base-Backbone interact. energy: 2.394 local terms energy: -143.541307 where: bonds (distance) C4'-P energy: -29.504 bonds (distance) P-C4' energy: -25.117 flat angles C4'-P-C4' energy: -29.348 flat angles P-C4'-P energy: -19.938 tors. eta vs tors. theta energy: -39.634 Dist. restrs. and SS energy: 3.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -532.277934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.277934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.685890 (E_RNA) where: Base-Base interactions energy: -379.168 where: short stacking energy: -145.190 Base-Backbone interact. energy: -0.999 local terms energy: -156.519189 where: bonds (distance) C4'-P energy: -29.329 bonds (distance) P-C4' energy: -33.323 flat angles C4'-P-C4' energy: -30.817 flat angles P-C4'-P energy: -22.987 tors. eta vs tors. theta energy: -40.063 Dist. restrs. and SS energy: 4.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -489.727791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.727791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.422007 (E_RNA) where: Base-Base interactions energy: -362.885 where: short stacking energy: -133.494 Base-Backbone interact. energy: 2.742 local terms energy: -135.279203 where: bonds (distance) C4'-P energy: -23.358 bonds (distance) P-C4' energy: -30.297 flat angles C4'-P-C4' energy: -30.133 flat angles P-C4'-P energy: -17.475 tors. eta vs tors. theta energy: -34.016 Dist. restrs. and SS energy: 5.694 (S_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: 20 Temperature: 1.100000 Total energy: -556.947012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.947012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.724837 (E_RNA) where: Base-Base interactions energy: -409.237 where: short stacking energy: -151.824 Base-Backbone interact. energy: -0.017 local terms energy: -148.470386 where: bonds (distance) C4'-P energy: -21.582 bonds (distance) P-C4' energy: -27.652 flat angles C4'-P-C4' energy: -30.578 flat angles P-C4'-P energy: -23.734 tors. eta vs tors. theta energy: -44.925 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: 6, replica: 9 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -564.420408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.420408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.961434 (E_RNA) where: Base-Base interactions energy: -417.923 where: short stacking energy: -154.971 Base-Backbone interact. energy: -0.002 local terms energy: -147.036890 where: bonds (distance) C4'-P energy: -21.604 bonds (distance) P-C4' energy: -24.726 flat angles C4'-P-C4' energy: -29.615 flat angles P-C4'-P energy: -22.720 tors. eta vs tors. theta energy: -48.372 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: 7, replica: 4 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -478.582535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.582535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.024276 (E_RNA) where: Base-Base interactions energy: -361.303 where: short stacking energy: -134.807 Base-Backbone interact. energy: -0.243 local terms energy: -120.478195 where: bonds (distance) C4'-P energy: -14.179 bonds (distance) P-C4' energy: -17.433 flat angles C4'-P-C4' energy: -29.109 flat angles P-C4'-P energy: -19.362 tors. eta vs tors. theta energy: -40.395 Dist. restrs. and SS energy: 3.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -441.735770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.735770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.621329 (E_RNA) where: Base-Base interactions energy: -322.225 where: short stacking energy: -126.680 Base-Backbone interact. energy: -0.030 local terms energy: -130.366547 where: bonds (distance) C4'-P energy: -22.411 bonds (distance) P-C4' energy: -24.334 flat angles C4'-P-C4' energy: -28.994 flat angles P-C4'-P energy: -18.720 tors. eta vs tors. theta energy: -35.909 Dist. restrs. and SS energy: 10.886 (S_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: 20 Temperature: 1.300000 Total energy: -467.083871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.083871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.359682 (E_RNA) where: Base-Base interactions energy: -356.495 where: short stacking energy: -131.136 Base-Backbone interact. energy: 2.265 local terms energy: -115.129497 where: bonds (distance) C4'-P energy: -21.122 bonds (distance) P-C4' energy: -20.772 flat angles C4'-P-C4' energy: -26.244 flat angles P-C4'-P energy: -13.743 tors. eta vs tors. theta energy: -33.248 Dist. restrs. and SS energy: 2.276 (S_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: 20 Temperature: 1.350000 Total energy: -436.095421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.095421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.248551 (E_RNA) where: Base-Base interactions energy: -321.933 where: short stacking energy: -120.683 Base-Backbone interact. energy: 2.546 local terms energy: -128.861209 where: bonds (distance) C4'-P energy: -19.644 bonds (distance) P-C4' energy: -23.153 flat angles C4'-P-C4' energy: -28.355 flat angles P-C4'-P energy: -24.018 tors. eta vs tors. theta energy: -33.691 Dist. restrs. and SS energy: 12.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -603.233135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.233135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.498824 (E_RNA) where: Base-Base interactions energy: -445.750 where: short stacking energy: -169.566 Base-Backbone interact. energy: -0.000 local terms energy: -157.748747 where: bonds (distance) C4'-P energy: -26.815 bonds (distance) P-C4' energy: -23.990 flat angles C4'-P-C4' energy: -32.756 flat angles P-C4'-P energy: -24.005 tors. eta vs tors. theta energy: -50.183 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -529.379021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.379021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.571168 (E_RNA) where: Base-Base interactions energy: -388.139 where: short stacking energy: -146.996 Base-Backbone interact. energy: -0.783 local terms energy: -145.648426 where: bonds (distance) C4'-P energy: -20.889 bonds (distance) P-C4' energy: -29.939 flat angles C4'-P-C4' energy: -29.825 flat angles P-C4'-P energy: -22.819 tors. eta vs tors. theta energy: -42.177 Dist. restrs. and SS energy: 5.192 (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: 8 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -523.865806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.865806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.107510 (E_RNA) where: Base-Base interactions energy: -379.998 where: short stacking energy: -134.108 Base-Backbone interact. energy: -0.073 local terms energy: -146.036151 where: bonds (distance) C4'-P energy: -30.354 bonds (distance) P-C4' energy: -26.170 flat angles C4'-P-C4' energy: -28.544 flat angles P-C4'-P energy: -23.909 tors. eta vs tors. theta energy: -37.059 Dist. restrs. and SS energy: 2.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -557.869587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.869587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.193446 (E_RNA) where: Base-Base interactions energy: -405.284 where: short stacking energy: -151.069 Base-Backbone interact. energy: -0.269 local terms energy: -152.640431 where: bonds (distance) C4'-P energy: -29.324 bonds (distance) P-C4' energy: -29.506 flat angles C4'-P-C4' energy: -24.209 flat angles P-C4'-P energy: -23.058 tors. eta vs tors. theta energy: -46.543 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -492.881103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.881103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.488449 (E_RNA) where: Base-Base interactions energy: -353.457 where: short stacking energy: -128.316 Base-Backbone interact. energy: 2.101 local terms energy: -150.132254 where: bonds (distance) C4'-P energy: -24.633 bonds (distance) P-C4' energy: -29.204 flat angles C4'-P-C4' energy: -34.405 flat angles P-C4'-P energy: -21.251 tors. eta vs tors. theta energy: -40.639 Dist. restrs. and SS energy: 8.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -588.366745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.366745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.807762 (E_RNA) where: Base-Base interactions energy: -428.187 where: short stacking energy: -166.286 Base-Backbone interact. energy: -0.292 local terms energy: -160.329028 where: bonds (distance) C4'-P energy: -29.294 bonds (distance) P-C4' energy: -26.722 flat angles C4'-P-C4' energy: -28.218 flat angles P-C4'-P energy: -27.027 tors. eta vs tors. theta energy: -49.068 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: 4 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -482.355286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.355286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.341452 (E_RNA) where: Base-Base interactions energy: -350.318 where: short stacking energy: -130.055 Base-Backbone interact. energy: -0.864 local terms energy: -136.159552 where: bonds (distance) C4'-P energy: -20.934 bonds (distance) P-C4' energy: -25.860 flat angles C4'-P-C4' energy: -30.108 flat angles P-C4'-P energy: -22.380 tors. eta vs tors. theta energy: -36.878 Dist. restrs. and SS energy: 4.986 (S_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: 21 Temperature: 1.250000 Total energy: -482.381252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.381252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.370070 (E_RNA) where: Base-Base interactions energy: -360.678 where: short stacking energy: -128.878 Base-Backbone interact. energy: -0.243 local terms energy: -123.448923 where: bonds (distance) C4'-P energy: -20.580 bonds (distance) P-C4' energy: -24.912 flat angles C4'-P-C4' energy: -32.315 flat angles P-C4'-P energy: -10.355 tors. eta vs tors. theta energy: -35.287 Dist. restrs. and SS energy: 1.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -431.184589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.184589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.557031 (E_RNA) where: Base-Base interactions energy: -320.242 where: short stacking energy: -125.803 Base-Backbone interact. energy: 3.685 local terms energy: -119.999820 where: bonds (distance) C4'-P energy: -10.611 bonds (distance) P-C4' energy: -30.814 flat angles C4'-P-C4' energy: -27.454 flat angles P-C4'-P energy: -19.954 tors. eta vs tors. theta energy: -31.168 Dist. restrs. and SS energy: 5.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -411.710675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.710675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.142872 (E_RNA) where: Base-Base interactions energy: -313.438 where: short stacking energy: -114.372 Base-Backbone interact. energy: -0.606 local terms energy: -107.099182 where: bonds (distance) C4'-P energy: -23.343 bonds (distance) P-C4' energy: -19.643 flat angles C4'-P-C4' energy: -24.287 flat angles P-C4'-P energy: -7.977 tors. eta vs tors. theta energy: -31.849 Dist. restrs. and SS energy: 9.432 (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: 7 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -611.935595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.935595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.318030 (E_RNA) where: Base-Base interactions energy: -450.228 where: short stacking energy: -177.362 Base-Backbone interact. energy: -0.002 local terms energy: -162.088337 where: bonds (distance) C4'-P energy: -23.048 bonds (distance) P-C4' energy: -30.544 flat angles C4'-P-C4' energy: -32.534 flat angles P-C4'-P energy: -26.470 tors. eta vs tors. theta energy: -49.492 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: 2, replica: 5 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -529.667018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.667018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.421088 (E_RNA) where: Base-Base interactions energy: -378.809 where: short stacking energy: -141.939 Base-Backbone interact. energy: -0.545 local terms energy: -153.067395 where: bonds (distance) C4'-P energy: -31.160 bonds (distance) P-C4' energy: -32.140 flat angles C4'-P-C4' energy: -23.930 flat angles P-C4'-P energy: -24.694 tors. eta vs tors. theta energy: -41.144 Dist. restrs. and SS energy: 2.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -571.438946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.438946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.947454 (E_RNA) where: Base-Base interactions energy: -422.812 where: short stacking energy: -160.292 Base-Backbone interact. energy: -0.313 local terms energy: -148.822491 where: bonds (distance) C4'-P energy: -26.061 bonds (distance) P-C4' energy: -20.087 flat angles C4'-P-C4' energy: -30.187 flat angles P-C4'-P energy: -24.170 tors. eta vs tors. theta energy: -48.318 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -517.228131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.228131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.941828 (E_RNA) where: Base-Base interactions energy: -379.001 where: short stacking energy: -148.692 Base-Backbone interact. energy: 0.160 local terms energy: -141.101386 where: bonds (distance) C4'-P energy: -27.707 bonds (distance) P-C4' energy: -28.016 flat angles C4'-P-C4' energy: -28.911 flat angles P-C4'-P energy: -19.810 tors. eta vs tors. theta energy: -36.657 Dist. restrs. and SS energy: 2.714 (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: 9 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -581.112883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.112883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.360325 (E_RNA) where: Base-Base interactions energy: -439.141 where: short stacking energy: -164.976 Base-Backbone interact. energy: -0.001 local terms energy: -142.218248 where: bonds (distance) C4'-P energy: -13.729 bonds (distance) P-C4' energy: -28.106 flat angles C4'-P-C4' energy: -28.252 flat angles P-C4'-P energy: -22.007 tors. eta vs tors. theta energy: -50.124 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: 10 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -482.342171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.342171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.853243 (E_RNA) where: Base-Base interactions energy: -350.969 where: short stacking energy: -136.777 Base-Backbone interact. energy: -0.381 local terms energy: -138.503051 where: bonds (distance) C4'-P energy: -26.640 bonds (distance) P-C4' energy: -24.167 flat angles C4'-P-C4' energy: -30.219 flat angles P-C4'-P energy: -19.390 tors. eta vs tors. theta energy: -38.087 Dist. restrs. and SS energy: 7.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -499.782554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.782554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.946541 (E_RNA) where: Base-Base interactions energy: -363.083 where: short stacking energy: -133.819 Base-Backbone interact. energy: -0.757 local terms energy: -137.106000 where: bonds (distance) C4'-P energy: -20.964 bonds (distance) P-C4' energy: -25.946 flat angles C4'-P-C4' energy: -29.900 flat angles P-C4'-P energy: -20.369 tors. eta vs tors. theta energy: -39.926 Dist. restrs. and SS energy: 1.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -479.780223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.780223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.186645 (E_RNA) where: Base-Base interactions energy: -355.711 where: short stacking energy: -133.368 Base-Backbone interact. energy: 0.440 local terms energy: -126.915665 where: bonds (distance) C4'-P energy: -18.670 bonds (distance) P-C4' energy: -27.186 flat angles C4'-P-C4' energy: -24.373 flat angles P-C4'-P energy: -19.605 tors. eta vs tors. theta energy: -37.081 Dist. restrs. and SS energy: 2.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -434.607960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.607960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.111662 (E_RNA) where: Base-Base interactions energy: -319.763 where: short stacking energy: -111.899 Base-Backbone interact. energy: -0.674 local terms energy: -121.674607 where: bonds (distance) C4'-P energy: -22.810 bonds (distance) P-C4' energy: -23.958 flat angles C4'-P-C4' energy: -24.622 flat angles P-C4'-P energy: -19.219 tors. eta vs tors. theta energy: -31.066 Dist. restrs. and SS energy: 7.504 (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: 22 Temperature: 1.350000 Total energy: -366.862618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.862618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.665651 (E_RNA) where: Base-Base interactions energy: -271.589 where: short stacking energy: -105.714 Base-Backbone interact. energy: 0.747 local terms energy: -103.822907 where: bonds (distance) C4'-P energy: -25.432 bonds (distance) P-C4' energy: -18.137 flat angles C4'-P-C4' energy: -18.930 flat angles P-C4'-P energy: -20.268 tors. eta vs tors. theta energy: -21.056 Dist. restrs. and SS energy: 7.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -609.220795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.220795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.440373 (E_RNA) where: Base-Base interactions energy: -440.228 where: short stacking energy: -169.130 Base-Backbone interact. energy: -0.012 local terms energy: -169.200754 where: bonds (distance) C4'-P energy: -27.954 bonds (distance) P-C4' energy: -31.145 flat angles C4'-P-C4' energy: -33.118 flat angles P-C4'-P energy: -27.533 tors. eta vs tors. theta energy: -49.450 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: 23 Temperature: 0.950000 Total energy: -576.852735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.852735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.050161 (E_RNA) where: Base-Base interactions energy: -418.659 where: short stacking energy: -159.442 Base-Backbone interact. energy: -0.578 local terms energy: -157.812897 where: bonds (distance) C4'-P energy: -27.560 bonds (distance) P-C4' energy: -30.324 flat angles C4'-P-C4' energy: -29.746 flat angles P-C4'-P energy: -20.263 tors. eta vs tors. theta energy: -49.920 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: 5 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -525.922644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.922644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.037205 (E_RNA) where: Base-Base interactions energy: -396.835 where: short stacking energy: -154.193 Base-Backbone interact. energy: -0.384 local terms energy: -130.818841 where: bonds (distance) C4'-P energy: -28.253 bonds (distance) P-C4' energy: -21.486 flat angles C4'-P-C4' energy: -23.148 flat angles P-C4'-P energy: -17.349 tors. eta vs tors. theta energy: -40.583 Dist. restrs. and SS energy: 2.115 (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: 9 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -578.520398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.520398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.776005 (E_RNA) where: Base-Base interactions energy: -421.230 where: short stacking energy: -158.140 Base-Backbone interact. energy: -0.001 local terms energy: -157.544853 where: bonds (distance) C4'-P energy: -27.403 bonds (distance) P-C4' energy: -25.949 flat angles C4'-P-C4' energy: -30.834 flat angles P-C4'-P energy: -24.985 tors. eta vs tors. theta energy: -48.373 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: 23 Temperature: 1.100000 Total energy: -518.728779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.728779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.398943 (E_RNA) where: Base-Base interactions energy: -384.179 where: short stacking energy: -141.223 Base-Backbone interact. energy: 0.188 local terms energy: -137.406981 where: bonds (distance) C4'-P energy: -22.368 bonds (distance) P-C4' energy: -25.544 flat angles C4'-P-C4' energy: -26.447 flat angles P-C4'-P energy: -23.623 tors. eta vs tors. theta energy: -39.426 Dist. restrs. and SS energy: 2.670 (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: 4 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -496.124162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.124162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.944114 (E_RNA) where: Base-Base interactions energy: -362.111 where: short stacking energy: -137.147 Base-Backbone interact. energy: -0.283 local terms energy: -136.549926 where: bonds (distance) C4'-P energy: -22.832 bonds (distance) P-C4' energy: -26.023 flat angles C4'-P-C4' energy: -30.260 flat angles P-C4'-P energy: -18.243 tors. eta vs tors. theta energy: -39.191 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: 7, replica: 10 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -459.657102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.657102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.739262 (E_RNA) where: Base-Base interactions energy: -346.304 where: short stacking energy: -134.188 Base-Backbone interact. energy: -0.034 local terms energy: -120.401028 where: bonds (distance) C4'-P energy: -21.300 bonds (distance) P-C4' energy: -23.140 flat angles C4'-P-C4' energy: -27.823 flat angles P-C4'-P energy: -14.205 tors. eta vs tors. theta energy: -33.932 Dist. restrs. and SS energy: 7.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -506.074760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.074760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.022041 (E_RNA) where: Base-Base interactions energy: -380.004 where: short stacking energy: -144.694 Base-Backbone interact. energy: 5.810 local terms energy: -132.827826 where: bonds (distance) C4'-P energy: -22.982 bonds (distance) P-C4' energy: -22.769 flat angles C4'-P-C4' energy: -28.834 flat angles P-C4'-P energy: -22.277 tors. eta vs tors. theta energy: -35.966 Dist. restrs. and SS energy: 0.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -442.729964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.729964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.206149 (E_RNA) where: Base-Base interactions energy: -325.239 where: short stacking energy: -130.442 Base-Backbone interact. energy: -0.339 local terms energy: -125.628001 where: bonds (distance) C4'-P energy: -24.017 bonds (distance) P-C4' energy: -20.783 flat angles C4'-P-C4' energy: -24.621 flat angles P-C4'-P energy: -21.244 tors. eta vs tors. theta energy: -34.963 Dist. restrs. and SS energy: 8.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -376.063499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.063499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.995394 (E_RNA) where: Base-Base interactions energy: -273.843 where: short stacking energy: -105.204 Base-Backbone interact. energy: 0.942 local terms energy: -110.093968 where: bonds (distance) C4'-P energy: -22.827 bonds (distance) P-C4' energy: -21.994 flat angles C4'-P-C4' energy: -26.356 flat angles P-C4'-P energy: -15.506 tors. eta vs tors. theta energy: -23.411 Dist. restrs. and SS energy: 6.932 (S_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: 24 Temperature: 0.900000 Total energy: -593.215044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.215044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.469936 (E_RNA) where: Base-Base interactions energy: -436.373 where: short stacking energy: -163.784 Base-Backbone interact. energy: -0.003 local terms energy: -157.094663 where: bonds (distance) C4'-P energy: -29.638 bonds (distance) P-C4' energy: -28.694 flat angles C4'-P-C4' energy: -28.461 flat angles P-C4'-P energy: -22.363 tors. eta vs tors. theta energy: -47.939 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: 24 Temperature: 0.950000 Total energy: -596.179742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.179742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.694242 (E_RNA) where: Base-Base interactions energy: -432.017 where: short stacking energy: -171.381 Base-Backbone interact. energy: -0.005 local terms energy: -164.671695 where: bonds (distance) C4'-P energy: -33.960 bonds (distance) P-C4' energy: -25.809 flat angles C4'-P-C4' energy: -30.241 flat angles P-C4'-P energy: -26.550 tors. eta vs tors. theta energy: -48.112 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: 3, replica: 9 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -587.273390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.273390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.556350 (E_RNA) where: Base-Base interactions energy: -429.791 where: short stacking energy: -170.027 Base-Backbone interact. energy: -0.447 local terms energy: -157.318465 where: bonds (distance) C4'-P energy: -28.375 bonds (distance) P-C4' energy: -27.842 flat angles C4'-P-C4' energy: -28.864 flat angles P-C4'-P energy: -23.245 tors. eta vs tors. theta energy: -48.993 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: 5 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -511.751158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.751158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.284418 (E_RNA) where: Base-Base interactions energy: -367.836 where: short stacking energy: -134.702 Base-Backbone interact. energy: -0.455 local terms energy: -145.994001 where: bonds (distance) C4'-P energy: -27.068 bonds (distance) P-C4' energy: -28.738 flat angles C4'-P-C4' energy: -25.774 flat angles P-C4'-P energy: -21.684 tors. eta vs tors. theta energy: -42.730 Dist. restrs. and SS energy: 2.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -511.280565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.280565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.637930 (E_RNA) where: Base-Base interactions energy: -382.885 where: short stacking energy: -143.363 Base-Backbone interact. energy: -1.000 local terms energy: -130.753184 where: bonds (distance) C4'-P energy: -28.442 bonds (distance) P-C4' energy: -22.204 flat angles C4'-P-C4' energy: -27.110 flat angles P-C4'-P energy: -14.728 tors. eta vs tors. theta energy: -38.269 Dist. restrs. and SS energy: 3.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -521.681668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.681668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.101842 (E_RNA) where: Base-Base interactions energy: -376.764 where: short stacking energy: -145.639 Base-Backbone interact. energy: -0.628 local terms energy: -147.709503 where: bonds (distance) C4'-P energy: -23.073 bonds (distance) P-C4' energy: -29.606 flat angles C4'-P-C4' energy: -31.638 flat angles P-C4'-P energy: -21.672 tors. eta vs tors. theta energy: -41.720 Dist. restrs. and SS energy: 3.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -511.379186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.379186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.949487 (E_RNA) where: Base-Base interactions energy: -380.392 where: short stacking energy: -137.791 Base-Backbone interact. energy: 6.180 local terms energy: -138.737136 where: bonds (distance) C4'-P energy: -28.202 bonds (distance) P-C4' energy: -17.888 flat angles C4'-P-C4' energy: -30.021 flat angles P-C4'-P energy: -24.979 tors. eta vs tors. theta energy: -37.648 Dist. restrs. and SS energy: 1.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -435.809291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.809291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.672197 (E_RNA) where: Base-Base interactions energy: -331.197 where: short stacking energy: -119.732 Base-Backbone interact. energy: 5.480 local terms energy: -117.955700 where: bonds (distance) C4'-P energy: -22.553 bonds (distance) P-C4' energy: -25.672 flat angles C4'-P-C4' energy: -19.201 flat angles P-C4'-P energy: -19.405 tors. eta vs tors. theta energy: -31.124 Dist. restrs. and SS energy: 7.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -419.657628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.657628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.513377 (E_RNA) where: Base-Base interactions energy: -304.242 where: short stacking energy: -111.607 Base-Backbone interact. energy: -0.526 local terms energy: -117.745974 where: bonds (distance) C4'-P energy: -24.947 bonds (distance) P-C4' energy: -24.063 flat angles C4'-P-C4' energy: -24.439 flat angles P-C4'-P energy: -17.586 tors. eta vs tors. theta energy: -26.711 Dist. restrs. and SS energy: 2.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -413.652619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.652619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.704445 (E_RNA) where: Base-Base interactions energy: -305.518 where: short stacking energy: -120.701 Base-Backbone interact. energy: 0.399 local terms energy: -117.585500 where: bonds (distance) C4'-P energy: -19.749 bonds (distance) P-C4' energy: -24.339 flat angles C4'-P-C4' energy: -25.865 flat angles P-C4'-P energy: -16.792 tors. eta vs tors. theta energy: -30.840 Dist. restrs. and SS energy: 9.052 (S_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: 25 Temperature: 0.900000 Total energy: -592.388681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.388681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.482656 (E_RNA) where: Base-Base interactions energy: -443.725 where: short stacking energy: -173.394 Base-Backbone interact. energy: -0.002 local terms energy: -148.755040 where: bonds (distance) C4'-P energy: -21.036 bonds (distance) P-C4' energy: -30.928 flat angles C4'-P-C4' energy: -30.461 flat angles P-C4'-P energy: -18.922 tors. eta vs tors. theta energy: -47.407 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: 7 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -604.695918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.695918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.806571 (E_RNA) where: Base-Base interactions energy: -440.864 where: short stacking energy: -168.981 Base-Backbone interact. energy: -0.042 local terms energy: -163.900715 where: bonds (distance) C4'-P energy: -22.704 bonds (distance) P-C4' energy: -29.487 flat angles C4'-P-C4' energy: -35.583 flat angles P-C4'-P energy: -28.133 tors. eta vs tors. theta energy: -47.994 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: 9 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -594.786230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.786230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.128918 (E_RNA) where: Base-Base interactions energy: -429.045 where: short stacking energy: -160.211 Base-Backbone interact. energy: -0.333 local terms energy: -165.751832 where: bonds (distance) C4'-P energy: -33.678 bonds (distance) P-C4' energy: -26.745 flat angles C4'-P-C4' energy: -34.392 flat angles P-C4'-P energy: -24.076 tors. eta vs tors. theta energy: -46.861 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -529.529364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.529364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.999776 (E_RNA) where: Base-Base interactions energy: -392.060 where: short stacking energy: -147.956 Base-Backbone interact. energy: -0.958 local terms energy: -140.981701 where: bonds (distance) C4'-P energy: -27.377 bonds (distance) P-C4' energy: -22.633 flat angles C4'-P-C4' energy: -27.803 flat angles P-C4'-P energy: -22.280 tors. eta vs tors. theta energy: -40.888 Dist. restrs. and SS energy: 4.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -497.000186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.000186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.631979 (E_RNA) where: Base-Base interactions energy: -366.244 where: short stacking energy: -139.393 Base-Backbone interact. energy: -1.010 local terms energy: -134.377873 where: bonds (distance) C4'-P energy: -23.245 bonds (distance) P-C4' energy: -25.597 flat angles C4'-P-C4' energy: -29.650 flat angles P-C4'-P energy: -17.011 tors. eta vs tors. theta energy: -38.876 Dist. restrs. and SS energy: 4.632 (S_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: -505.638399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.638399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.812554 (E_RNA) where: Base-Base interactions energy: -379.325 where: short stacking energy: -140.528 Base-Backbone interact. energy: 1.918 local terms energy: -134.405644 where: bonds (distance) C4'-P energy: -21.216 bonds (distance) P-C4' energy: -25.591 flat angles C4'-P-C4' energy: -28.295 flat angles P-C4'-P energy: -22.886 tors. eta vs tors. theta energy: -36.418 Dist. restrs. and SS energy: 6.174 (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: 8 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -509.839285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.839285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.285981 (E_RNA) where: Base-Base interactions energy: -377.869 where: short stacking energy: -138.902 Base-Backbone interact. energy: -0.777 local terms energy: -132.640205 where: bonds (distance) C4'-P energy: -22.777 bonds (distance) P-C4' energy: -28.063 flat angles C4'-P-C4' energy: -28.658 flat angles P-C4'-P energy: -15.345 tors. eta vs tors. theta energy: -37.798 Dist. restrs. and SS energy: 1.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -436.200346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.200346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.054425 (E_RNA) where: Base-Base interactions energy: -330.107 where: short stacking energy: -121.336 Base-Backbone interact. energy: 4.106 local terms energy: -121.053084 where: bonds (distance) C4'-P energy: -17.220 bonds (distance) P-C4' energy: -25.612 flat angles C4'-P-C4' energy: -25.089 flat angles P-C4'-P energy: -20.098 tors. eta vs tors. theta energy: -33.035 Dist. restrs. and SS energy: 10.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -399.150231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.150231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.652456 (E_RNA) where: Base-Base interactions energy: -305.477 where: short stacking energy: -110.278 Base-Backbone interact. energy: 4.031 local terms energy: -112.206432 where: bonds (distance) C4'-P energy: -25.831 bonds (distance) P-C4' energy: -28.641 flat angles C4'-P-C4' energy: -18.862 flat angles P-C4'-P energy: -14.162 tors. eta vs tors. theta energy: -24.711 Dist. restrs. and SS energy: 14.502 (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: 3 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -434.702230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.702230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.103640 (E_RNA) where: Base-Base interactions energy: -325.372 where: short stacking energy: -131.432 Base-Backbone interact. energy: -0.227 local terms energy: -115.505344 where: bonds (distance) C4'-P energy: -12.185 bonds (distance) P-C4' energy: -30.435 flat angles C4'-P-C4' energy: -22.037 flat angles P-C4'-P energy: -18.296 tors. eta vs tors. theta energy: -32.553 Dist. restrs. and SS energy: 6.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -603.932160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.932160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.997837 (E_RNA) where: Base-Base interactions energy: -441.052 where: short stacking energy: -166.136 Base-Backbone interact. energy: -0.002 local terms energy: -162.944068 where: bonds (distance) C4'-P energy: -29.750 bonds (distance) P-C4' energy: -25.310 flat angles C4'-P-C4' energy: -30.046 flat angles P-C4'-P energy: -28.329 tors. eta vs tors. theta energy: -49.510 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -594.214474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.214474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.485138 (E_RNA) where: Base-Base interactions energy: -433.319 where: short stacking energy: -166.834 Base-Backbone interact. energy: -0.002 local terms energy: -162.164490 where: bonds (distance) C4'-P energy: -25.869 bonds (distance) P-C4' energy: -24.825 flat angles C4'-P-C4' energy: -36.489 flat angles P-C4'-P energy: -25.090 tors. eta vs tors. theta energy: -49.892 Dist. restrs. and SS energy: 1.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -594.138246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.138246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.538990 (E_RNA) where: Base-Base interactions energy: -434.517 where: short stacking energy: -169.494 Base-Backbone interact. energy: -0.001 local terms energy: -160.021211 where: bonds (distance) C4'-P energy: -22.592 bonds (distance) P-C4' energy: -25.645 flat angles C4'-P-C4' energy: -34.052 flat angles P-C4'-P energy: -27.284 tors. eta vs tors. theta energy: -50.449 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -519.237060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.237060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.555990 (E_RNA) where: Base-Base interactions energy: -373.997 where: short stacking energy: -142.836 Base-Backbone interact. energy: 0.277 local terms energy: -149.835290 where: bonds (distance) C4'-P energy: -31.086 bonds (distance) P-C4' energy: -29.706 flat angles C4'-P-C4' energy: -28.472 flat angles P-C4'-P energy: -18.629 tors. eta vs tors. theta energy: -41.943 Dist. restrs. and SS energy: 4.319 (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: 2 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -535.495096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.495096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.019259 (E_RNA) where: Base-Base interactions energy: -400.946 where: short stacking energy: -152.319 Base-Backbone interact. energy: 2.714 local terms energy: -137.786960 where: bonds (distance) C4'-P energy: -19.830 bonds (distance) P-C4' energy: -25.017 flat angles C4'-P-C4' energy: -29.974 flat angles P-C4'-P energy: -23.060 tors. eta vs tors. theta energy: -39.906 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: 5 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -492.526193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.526193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.417609 (E_RNA) where: Base-Base interactions energy: -365.617 where: short stacking energy: -137.687 Base-Backbone interact. energy: 1.714 local terms energy: -132.515151 where: bonds (distance) C4'-P energy: -23.006 bonds (distance) P-C4' energy: -25.589 flat angles C4'-P-C4' energy: -30.645 flat angles P-C4'-P energy: -17.750 tors. eta vs tors. theta energy: -35.526 Dist. restrs. and SS energy: 3.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -508.047994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.047994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.675419 (E_RNA) where: Base-Base interactions energy: -372.483 where: short stacking energy: -140.673 Base-Backbone interact. energy: 3.222 local terms energy: -140.414964 where: bonds (distance) C4'-P energy: -22.458 bonds (distance) P-C4' energy: -31.704 flat angles C4'-P-C4' energy: -27.788 flat angles P-C4'-P energy: -20.230 tors. eta vs tors. theta energy: -38.235 Dist. restrs. and SS energy: 1.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -422.727001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.727001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.448880 (E_RNA) where: Base-Base interactions energy: -290.080 where: short stacking energy: -105.910 Base-Backbone interact. energy: -2.423 local terms energy: -138.945673 where: bonds (distance) C4'-P energy: -22.608 bonds (distance) P-C4' energy: -28.327 flat angles C4'-P-C4' energy: -29.382 flat angles P-C4'-P energy: -24.264 tors. eta vs tors. theta energy: -34.364 Dist. restrs. and SS energy: 8.722 (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: 3 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -454.568805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.568805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.003635 (E_RNA) where: Base-Base interactions energy: -334.027 where: short stacking energy: -125.097 Base-Backbone interact. energy: 1.221 local terms energy: -128.197241 where: bonds (distance) C4'-P energy: -23.225 bonds (distance) P-C4' energy: -26.590 flat angles C4'-P-C4' energy: -23.031 flat angles P-C4'-P energy: -13.792 tors. eta vs tors. theta energy: -41.559 Dist. restrs. and SS energy: 6.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -366.738644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.738644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.735628 (E_RNA) where: Base-Base interactions energy: -287.753 where: short stacking energy: -96.864 Base-Backbone interact. energy: 3.613 local terms energy: -90.595915 where: bonds (distance) C4'-P energy: -19.456 bonds (distance) P-C4' energy: -20.264 flat angles C4'-P-C4' energy: -18.015 flat angles P-C4'-P energy: -9.776 tors. eta vs tors. theta energy: -23.085 Dist. restrs. and SS energy: 7.997 (S_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: 27 Temperature: 0.900000 Total energy: -603.348117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.348117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.487443 (E_RNA) where: Base-Base interactions energy: -440.253 where: short stacking energy: -173.334 Base-Backbone interact. energy: -0.004 local terms energy: -163.230707 where: bonds (distance) C4'-P energy: -27.397 bonds (distance) P-C4' energy: -26.662 flat angles C4'-P-C4' energy: -34.453 flat angles P-C4'-P energy: -25.129 tors. eta vs tors. theta energy: -49.590 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: 2, replica: 1 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -596.348468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.348468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.873374 (E_RNA) where: Base-Base interactions energy: -432.495 where: short stacking energy: -167.690 Base-Backbone interact. energy: -0.002 local terms energy: -164.376919 where: bonds (distance) C4'-P energy: -28.061 bonds (distance) P-C4' energy: -30.276 flat angles C4'-P-C4' energy: -32.799 flat angles P-C4'-P energy: -22.900 tors. eta vs tors. theta energy: -50.341 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -592.362263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.362263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.628434 (E_RNA) where: Base-Base interactions energy: -432.314 where: short stacking energy: -166.743 Base-Backbone interact. energy: -0.279 local terms energy: -160.035314 where: bonds (distance) C4'-P energy: -26.034 bonds (distance) P-C4' energy: -26.019 flat angles C4'-P-C4' energy: -34.007 flat angles P-C4'-P energy: -23.247 tors. eta vs tors. theta energy: -50.728 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: 2 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -529.993942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.993942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.832150 (E_RNA) where: Base-Base interactions energy: -398.989 where: short stacking energy: -145.210 Base-Backbone interact. energy: 0.132 local terms energy: -132.974673 where: bonds (distance) C4'-P energy: -18.856 bonds (distance) P-C4' energy: -23.876 flat angles C4'-P-C4' energy: -31.816 flat angles P-C4'-P energy: -18.771 tors. eta vs tors. theta energy: -39.655 Dist. restrs. and SS energy: 1.838 (S_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: 27 Temperature: 1.100000 Total energy: -497.758860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.758860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.385332 (E_RNA) where: Base-Base interactions energy: -363.342 where: short stacking energy: -140.022 Base-Backbone interact. energy: -0.288 local terms energy: -139.755347 where: bonds (distance) C4'-P energy: -26.576 bonds (distance) P-C4' energy: -28.091 flat angles C4'-P-C4' energy: -27.604 flat angles P-C4'-P energy: -19.560 tors. eta vs tors. theta energy: -37.925 Dist. restrs. and SS energy: 5.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -526.914315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.914315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.296146 (E_RNA) where: Base-Base interactions energy: -390.934 where: short stacking energy: -143.506 Base-Backbone interact. energy: 1.173 local terms energy: -137.535066 where: bonds (distance) C4'-P energy: -20.187 bonds (distance) P-C4' energy: -25.019 flat angles C4'-P-C4' energy: -30.358 flat angles P-C4'-P energy: -22.028 tors. eta vs tors. theta energy: -39.943 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: 5 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -485.120858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.120858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.963022 (E_RNA) where: Base-Base interactions energy: -357.540 where: short stacking energy: -138.275 Base-Backbone interact. energy: 1.104 local terms energy: -132.527293 where: bonds (distance) C4'-P energy: -22.329 bonds (distance) P-C4' energy: -24.494 flat angles C4'-P-C4' energy: -27.733 flat angles P-C4'-P energy: -19.999 tors. eta vs tors. theta energy: -37.973 Dist. restrs. and SS energy: 3.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -479.347249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.347249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.350319 (E_RNA) where: Base-Base interactions energy: -349.528 where: short stacking energy: -128.697 Base-Backbone interact. energy: 1.416 local terms energy: -133.238141 where: bonds (distance) C4'-P energy: -29.017 bonds (distance) P-C4' energy: -22.740 flat angles C4'-P-C4' energy: -25.534 flat angles P-C4'-P energy: -19.020 tors. eta vs tors. theta energy: -36.927 Dist. restrs. and SS energy: 2.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -452.240226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.240226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.612570 (E_RNA) where: Base-Base interactions energy: -351.686 where: short stacking energy: -122.405 Base-Backbone interact. energy: 2.877 local terms energy: -105.802872 where: bonds (distance) C4'-P energy: -21.096 bonds (distance) P-C4' energy: -17.587 flat angles C4'-P-C4' energy: -24.577 flat angles P-C4'-P energy: -12.124 tors. eta vs tors. theta energy: -30.419 Dist. restrs. and SS energy: 2.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -360.012564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.012564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.744446 (E_RNA) where: Base-Base interactions energy: -253.959 where: short stacking energy: -93.321 Base-Backbone interact. energy: 0.286 local terms energy: -114.071916 where: bonds (distance) C4'-P energy: -29.033 bonds (distance) P-C4' energy: -21.269 flat angles C4'-P-C4' energy: -20.304 flat angles P-C4'-P energy: -14.663 tors. eta vs tors. theta energy: -28.803 Dist. restrs. and SS energy: 7.732 (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: 1 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -598.558267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.558267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.680654 (E_RNA) where: Base-Base interactions energy: -441.280 where: short stacking energy: -173.955 Base-Backbone interact. energy: -0.122 local terms energy: -157.278914 where: bonds (distance) C4'-P energy: -29.099 bonds (distance) P-C4' energy: -27.002 flat angles C4'-P-C4' energy: -29.191 flat angles P-C4'-P energy: -23.284 tors. eta vs tors. theta energy: -48.703 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -597.919500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.919500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.101428 (E_RNA) where: Base-Base interactions energy: -431.194 where: short stacking energy: -172.192 Base-Backbone interact. energy: -0.002 local terms energy: -166.904923 where: bonds (distance) C4'-P energy: -28.587 bonds (distance) P-C4' energy: -28.869 flat angles C4'-P-C4' energy: -28.853 flat angles P-C4'-P energy: -28.571 tors. eta vs tors. theta energy: -52.025 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: 9 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -587.670407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.670407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.070112 (E_RNA) where: Base-Base interactions energy: -437.117 where: short stacking energy: -168.758 Base-Backbone interact. energy: -0.001 local terms energy: -150.951721 where: bonds (distance) C4'-P energy: -29.681 bonds (distance) P-C4' energy: -22.283 flat angles C4'-P-C4' energy: -25.206 flat angles P-C4'-P energy: -24.768 tors. eta vs tors. theta energy: -49.013 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: 2 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -537.690484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.690484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.483303 (E_RNA) where: Base-Base interactions energy: -391.201 where: short stacking energy: -143.855 Base-Backbone interact. energy: -0.042 local terms energy: -147.240364 where: bonds (distance) C4'-P energy: -31.880 bonds (distance) P-C4' energy: -29.516 flat angles C4'-P-C4' energy: -24.178 flat angles P-C4'-P energy: -22.112 tors. eta vs tors. theta energy: -39.554 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -529.414471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.414471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.245146 (E_RNA) where: Base-Base interactions energy: -397.116 where: short stacking energy: -147.366 Base-Backbone interact. energy: 5.207 local terms energy: -139.335739 where: bonds (distance) C4'-P energy: -19.242 bonds (distance) P-C4' energy: -29.627 flat angles C4'-P-C4' energy: -29.817 flat angles P-C4'-P energy: -19.992 tors. eta vs tors. theta energy: -40.658 Dist. restrs. and SS energy: 1.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -496.578889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.578889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.339759 (E_RNA) where: Base-Base interactions energy: -377.066 where: short stacking energy: -147.424 Base-Backbone interact. energy: -0.476 local terms energy: -123.797671 where: bonds (distance) C4'-P energy: -20.577 bonds (distance) P-C4' energy: -20.150 flat angles C4'-P-C4' energy: -24.689 flat angles P-C4'-P energy: -18.845 tors. eta vs tors. theta energy: -39.537 Dist. restrs. and SS energy: 4.761 (S_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: 28 Temperature: 1.200000 Total energy: -475.529925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.529925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.910688 (E_RNA) where: Base-Base interactions energy: -351.745 where: short stacking energy: -128.204 Base-Backbone interact. energy: -0.486 local terms energy: -128.679591 where: bonds (distance) C4'-P energy: -26.271 bonds (distance) P-C4' energy: -18.262 flat angles C4'-P-C4' energy: -27.970 flat angles P-C4'-P energy: -18.881 tors. eta vs tors. theta energy: -37.296 Dist. restrs. and SS energy: 5.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -467.150529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.150529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.356392 (E_RNA) where: Base-Base interactions energy: -355.966 where: short stacking energy: -130.088 Base-Backbone interact. energy: -1.366 local terms energy: -113.024368 where: bonds (distance) C4'-P energy: -21.510 bonds (distance) P-C4' energy: -17.423 flat angles C4'-P-C4' energy: -21.663 flat angles P-C4'-P energy: -16.698 tors. eta vs tors. theta energy: -35.730 Dist. restrs. and SS energy: 3.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -437.184259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.184259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.315842 (E_RNA) where: Base-Base interactions energy: -314.246 where: short stacking energy: -113.392 Base-Backbone interact. energy: -0.217 local terms energy: -126.853098 where: bonds (distance) C4'-P energy: -25.589 bonds (distance) P-C4' energy: -27.290 flat angles C4'-P-C4' energy: -21.624 flat angles P-C4'-P energy: -22.346 tors. eta vs tors. theta energy: -30.004 Dist. restrs. and SS energy: 4.132 (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: 6 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -363.166994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.166994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.025586 (E_RNA) where: Base-Base interactions energy: -265.853 where: short stacking energy: -98.962 Base-Backbone interact. energy: 2.267 local terms energy: -108.438920 where: bonds (distance) C4'-P energy: -25.784 bonds (distance) P-C4' energy: -24.191 flat angles C4'-P-C4' energy: -21.369 flat angles P-C4'-P energy: -13.632 tors. eta vs tors. theta energy: -23.463 Dist. restrs. and SS energy: 8.859 (S_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: 29 Temperature: 0.900000 Total energy: -598.563886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.563886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.581140 (E_RNA) where: Base-Base interactions energy: -441.535 where: short stacking energy: -170.450 Base-Backbone interact. energy: -0.005 local terms energy: -157.040751 where: bonds (distance) C4'-P energy: -26.730 bonds (distance) P-C4' energy: -29.595 flat angles C4'-P-C4' energy: -30.098 flat angles P-C4'-P energy: -21.912 tors. eta vs tors. theta energy: -48.705 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: 2, replica: 7 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -602.804081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.804081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.997816 (E_RNA) where: Base-Base interactions energy: -435.548 where: short stacking energy: -170.714 Base-Backbone interact. energy: -0.004 local terms energy: -167.446681 where: bonds (distance) C4'-P energy: -23.340 bonds (distance) P-C4' energy: -32.204 flat angles C4'-P-C4' energy: -33.758 flat angles P-C4'-P energy: -28.047 tors. eta vs tors. theta energy: -50.098 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -593.538368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.538368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.596139 (E_RNA) where: Base-Base interactions energy: -442.333 where: short stacking energy: -173.773 Base-Backbone interact. energy: -0.001 local terms energy: -151.262309 where: bonds (distance) C4'-P energy: -23.832 bonds (distance) P-C4' energy: -25.441 flat angles C4'-P-C4' energy: -31.332 flat angles P-C4'-P energy: -19.159 tors. eta vs tors. theta energy: -51.498 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: 2 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -534.687311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.687311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.077173 (E_RNA) where: Base-Base interactions energy: -394.736 where: short stacking energy: -140.180 Base-Backbone interact. energy: -0.604 local terms energy: -140.737306 where: bonds (distance) C4'-P energy: -19.679 bonds (distance) P-C4' energy: -26.966 flat angles C4'-P-C4' energy: -28.776 flat angles P-C4'-P energy: -26.236 tors. eta vs tors. theta energy: -39.080 Dist. restrs. and SS energy: 1.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -539.920081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.920081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.311857 (E_RNA) where: Base-Base interactions energy: -405.475 where: short stacking energy: -147.906 Base-Backbone interact. energy: 1.219 local terms energy: -136.055810 where: bonds (distance) C4'-P energy: -24.835 bonds (distance) P-C4' energy: -21.731 flat angles C4'-P-C4' energy: -26.071 flat angles P-C4'-P energy: -25.483 tors. eta vs tors. theta energy: -37.935 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: 6, replica: 3 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -489.892066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.892066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.142154 (E_RNA) where: Base-Base interactions energy: -373.161 where: short stacking energy: -139.812 Base-Backbone interact. energy: 3.031 local terms energy: -122.012804 where: bonds (distance) C4'-P energy: -18.410 bonds (distance) P-C4' energy: -15.281 flat angles C4'-P-C4' energy: -30.187 flat angles P-C4'-P energy: -20.325 tors. eta vs tors. theta energy: -37.810 Dist. restrs. and SS energy: 2.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -491.098721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.098721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.969214 (E_RNA) where: Base-Base interactions energy: -362.056 where: short stacking energy: -133.471 Base-Backbone interact. energy: -0.704 local terms energy: -135.210061 where: bonds (distance) C4'-P energy: -23.917 bonds (distance) P-C4' energy: -21.766 flat angles C4'-P-C4' energy: -32.715 flat angles P-C4'-P energy: -19.444 tors. eta vs tors. theta energy: -37.368 Dist. restrs. and SS energy: 6.870 (S_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: 29 Temperature: 1.250000 Total energy: -488.941927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.941927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.928097 (E_RNA) where: Base-Base interactions energy: -348.168 where: short stacking energy: -138.591 Base-Backbone interact. energy: -0.606 local terms energy: -144.154154 where: bonds (distance) C4'-P energy: -26.359 bonds (distance) P-C4' energy: -32.098 flat angles C4'-P-C4' energy: -24.979 flat angles P-C4'-P energy: -20.112 tors. eta vs tors. theta energy: -40.607 Dist. restrs. and SS energy: 3.986 (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: 10 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -422.038660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.038660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.474673 (E_RNA) where: Base-Base interactions energy: -308.091 where: short stacking energy: -112.890 Base-Backbone interact. energy: -0.241 local terms energy: -122.141782 where: bonds (distance) C4'-P energy: -29.646 bonds (distance) P-C4' energy: -27.917 flat angles C4'-P-C4' energy: -20.532 flat angles P-C4'-P energy: -13.672 tors. eta vs tors. theta energy: -30.375 Dist. restrs. and SS energy: 8.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -366.523959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.523959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.240228 (E_RNA) where: Base-Base interactions energy: -268.554 where: short stacking energy: -91.151 Base-Backbone interact. energy: 0.003 local terms energy: -107.688995 where: bonds (distance) C4'-P energy: -24.537 bonds (distance) P-C4' energy: -16.625 flat angles C4'-P-C4' energy: -25.424 flat angles P-C4'-P energy: -17.490 tors. eta vs tors. theta energy: -23.612 Dist. restrs. and SS energy: 9.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -606.032378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.032378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.149274 (E_RNA) where: Base-Base interactions energy: -441.519 where: short stacking energy: -171.307 Base-Backbone interact. energy: -0.197 local terms energy: -164.433385 where: bonds (distance) C4'-P energy: -29.660 bonds (distance) P-C4' energy: -29.524 flat angles C4'-P-C4' energy: -29.452 flat angles P-C4'-P energy: -24.416 tors. eta vs tors. theta energy: -51.381 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: 1 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -598.562507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.562507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.669235 (E_RNA) where: Base-Base interactions energy: -437.801 where: short stacking energy: -167.802 Base-Backbone interact. energy: -0.006 local terms energy: -160.862344 where: bonds (distance) C4'-P energy: -24.817 bonds (distance) P-C4' energy: -26.511 flat angles C4'-P-C4' energy: -33.408 flat angles P-C4'-P energy: -25.386 tors. eta vs tors. theta energy: -50.740 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: 9 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -588.261356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.261356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.658053 (E_RNA) where: Base-Base interactions energy: -436.920 where: short stacking energy: -171.963 Base-Backbone interact. energy: -0.007 local terms energy: -151.730657 where: bonds (distance) C4'-P energy: -20.753 bonds (distance) P-C4' energy: -23.882 flat angles C4'-P-C4' energy: -34.542 flat angles P-C4'-P energy: -23.269 tors. eta vs tors. theta energy: -49.284 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: 2 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -530.236437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.236437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.283832 (E_RNA) where: Base-Base interactions energy: -392.616 where: short stacking energy: -148.402 Base-Backbone interact. energy: -0.961 local terms energy: -137.706968 where: bonds (distance) C4'-P energy: -27.836 bonds (distance) P-C4' energy: -24.086 flat angles C4'-P-C4' energy: -28.868 flat angles P-C4'-P energy: -17.295 tors. eta vs tors. theta energy: -39.622 Dist. restrs. and SS energy: 1.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -536.881081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.881081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.573474 (E_RNA) where: Base-Base interactions energy: -392.878 where: short stacking energy: -146.698 Base-Backbone interact. energy: 2.317 local terms energy: -147.012161 where: bonds (distance) C4'-P energy: -27.999 bonds (distance) P-C4' energy: -30.065 flat angles C4'-P-C4' energy: -25.062 flat angles P-C4'-P energy: -22.007 tors. eta vs tors. theta energy: -41.879 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: 6, replica: 3 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -508.220400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.220400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.890462 (E_RNA) where: Base-Base interactions energy: -378.446 where: short stacking energy: -134.049 Base-Backbone interact. energy: -0.164 local terms energy: -130.280904 where: bonds (distance) C4'-P energy: -28.659 bonds (distance) P-C4' energy: -16.340 flat angles C4'-P-C4' energy: -27.124 flat angles P-C4'-P energy: -21.830 tors. eta vs tors. theta energy: -36.329 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: 5 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -483.338418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.338418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.623779 (E_RNA) where: Base-Base interactions energy: -367.755 where: short stacking energy: -141.806 Base-Backbone interact. energy: -0.118 local terms energy: -119.750724 where: bonds (distance) C4'-P energy: -18.980 bonds (distance) P-C4' energy: -25.255 flat angles C4'-P-C4' energy: -31.983 flat angles P-C4'-P energy: -8.876 tors. eta vs tors. theta energy: -34.657 Dist. restrs. and SS energy: 4.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -475.441970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.441970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.315461 (E_RNA) where: Base-Base interactions energy: -362.547 where: short stacking energy: -127.361 Base-Backbone interact. energy: -0.160 local terms energy: -115.608534 where: bonds (distance) C4'-P energy: -21.407 bonds (distance) P-C4' energy: -23.039 flat angles C4'-P-C4' energy: -24.130 flat angles P-C4'-P energy: -13.467 tors. eta vs tors. theta energy: -33.565 Dist. restrs. and SS energy: 2.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -438.314619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.314619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.765833 (E_RNA) where: Base-Base interactions energy: -322.798 where: short stacking energy: -122.151 Base-Backbone interact. energy: 0.067 local terms energy: -121.034377 where: bonds (distance) C4'-P energy: -24.306 bonds (distance) P-C4' energy: -20.447 flat angles C4'-P-C4' energy: -26.141 flat angles P-C4'-P energy: -15.136 tors. eta vs tors. theta energy: -35.004 Dist. restrs. and SS energy: 5.451 (S_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: 30 Temperature: 1.350000 Total energy: -375.638058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.638058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.532150 (E_RNA) where: Base-Base interactions energy: -271.577 where: short stacking energy: -104.481 Base-Backbone interact. energy: 1.600 local terms energy: -114.555402 where: bonds (distance) C4'-P energy: -16.927 bonds (distance) P-C4' energy: -33.870 flat angles C4'-P-C4' energy: -25.474 flat angles P-C4'-P energy: -12.061 tors. eta vs tors. theta energy: -26.223 Dist. restrs. and SS energy: 8.894 (S_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: 31 Temperature: 0.900000 Total energy: -617.816475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.816475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.198677 (E_RNA) where: Base-Base interactions energy: -449.646 where: short stacking energy: -176.308 Base-Backbone interact. energy: -0.001 local terms energy: -168.551584 where: bonds (distance) C4'-P energy: -30.723 bonds (distance) P-C4' energy: -27.428 flat angles C4'-P-C4' energy: -31.417 flat angles P-C4'-P energy: -27.865 tors. eta vs tors. theta energy: -51.118 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: 2, replica: 9 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -598.583308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.583308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.772667 (E_RNA) where: Base-Base interactions energy: -436.929 where: short stacking energy: -166.574 Base-Backbone interact. energy: -0.004 local terms energy: -161.840025 where: bonds (distance) C4'-P energy: -29.425 bonds (distance) P-C4' energy: -25.393 flat angles C4'-P-C4' energy: -33.539 flat angles P-C4'-P energy: -23.067 tors. eta vs tors. theta energy: -50.416 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: 1 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -589.219743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.219743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.335686 (E_RNA) where: Base-Base interactions energy: -434.677 where: short stacking energy: -167.541 Base-Backbone interact. energy: -0.001 local terms energy: -154.657959 where: bonds (distance) C4'-P energy: -25.840 bonds (distance) P-C4' energy: -24.255 flat angles C4'-P-C4' energy: -32.368 flat angles P-C4'-P energy: -21.130 tors. eta vs tors. theta energy: -51.065 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -548.680477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.680477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.253387 (E_RNA) where: Base-Base interactions energy: -398.517 where: short stacking energy: -148.278 Base-Backbone interact. energy: 2.864 local terms energy: -153.600024 where: bonds (distance) C4'-P energy: -30.631 bonds (distance) P-C4' energy: -31.807 flat angles C4'-P-C4' energy: -31.519 flat angles P-C4'-P energy: -20.019 tors. eta vs tors. theta energy: -39.624 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: 5, replica: 2 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -521.180480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.180480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.645995 (E_RNA) where: Base-Base interactions energy: -389.772 where: short stacking energy: -146.282 Base-Backbone interact. energy: -1.040 local terms energy: -130.834631 where: bonds (distance) C4'-P energy: -24.687 bonds (distance) P-C4' energy: -22.463 flat angles C4'-P-C4' energy: -26.852 flat angles P-C4'-P energy: -19.458 tors. eta vs tors. theta energy: -37.375 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: 5 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -491.233370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.233370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.737042 (E_RNA) where: Base-Base interactions energy: -357.117 where: short stacking energy: -133.666 Base-Backbone interact. energy: 0.735 local terms energy: -138.354757 where: bonds (distance) C4'-P energy: -24.873 bonds (distance) P-C4' energy: -30.231 flat angles C4'-P-C4' energy: -30.571 flat angles P-C4'-P energy: -11.884 tors. eta vs tors. theta energy: -40.796 Dist. restrs. and SS energy: 3.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -484.653438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.653438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.352394 (E_RNA) where: Base-Base interactions energy: -344.361 where: short stacking energy: -124.949 Base-Backbone interact. energy: 0.194 local terms energy: -142.185320 where: bonds (distance) C4'-P energy: -27.725 bonds (distance) P-C4' energy: -29.313 flat angles C4'-P-C4' energy: -30.037 flat angles P-C4'-P energy: -20.773 tors. eta vs tors. theta energy: -34.337 Dist. restrs. and SS energy: 1.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -493.345097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.345097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.402939 (E_RNA) where: Base-Base interactions energy: -369.978 where: short stacking energy: -144.193 Base-Backbone interact. energy: 0.631 local terms energy: -128.055786 where: bonds (distance) C4'-P energy: -26.177 bonds (distance) P-C4' energy: -19.197 flat angles C4'-P-C4' energy: -22.840 flat angles P-C4'-P energy: -19.228 tors. eta vs tors. theta energy: -40.614 Dist. restrs. and SS energy: 4.058 (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: 10 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -437.919498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.919498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.492948 (E_RNA) where: Base-Base interactions energy: -327.576 where: short stacking energy: -124.312 Base-Backbone interact. energy: -0.110 local terms energy: -113.806521 where: bonds (distance) C4'-P energy: -27.658 bonds (distance) P-C4' energy: -14.773 flat angles C4'-P-C4' energy: -27.102 flat angles P-C4'-P energy: -14.088 tors. eta vs tors. theta energy: -30.186 Dist. restrs. and SS energy: 3.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -363.250902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.250902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.025203 (E_RNA) where: Base-Base interactions energy: -269.747 where: short stacking energy: -94.084 Base-Backbone interact. energy: 8.068 local terms energy: -108.345581 where: bonds (distance) C4'-P energy: -24.670 bonds (distance) P-C4' energy: -29.579 flat angles C4'-P-C4' energy: -17.486 flat angles P-C4'-P energy: -13.523 tors. eta vs tors. theta energy: -23.088 Dist. restrs. and SS energy: 6.774 (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: 9 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -606.000831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.000831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.272844 (E_RNA) where: Base-Base interactions energy: -446.964 where: short stacking energy: -173.831 Base-Backbone interact. energy: -0.241 local terms energy: -159.067730 where: bonds (distance) C4'-P energy: -30.443 bonds (distance) P-C4' energy: -27.846 flat angles C4'-P-C4' energy: -30.461 flat angles P-C4'-P energy: -18.636 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: 2, replica: 7 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -599.348125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.348125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.717485 (E_RNA) where: Base-Base interactions energy: -435.942 where: short stacking energy: -171.121 Base-Backbone interact. energy: -0.002 local terms energy: -163.773892 where: bonds (distance) C4'-P energy: -28.781 bonds (distance) P-C4' energy: -23.865 flat angles C4'-P-C4' energy: -33.133 flat angles P-C4'-P energy: -26.222 tors. eta vs tors. theta energy: -51.773 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -592.632321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.632321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.877715 (E_RNA) where: Base-Base interactions energy: -431.384 where: short stacking energy: -167.732 Base-Backbone interact. energy: -0.041 local terms energy: -161.452261 where: bonds (distance) C4'-P energy: -30.425 bonds (distance) P-C4' energy: -27.277 flat angles C4'-P-C4' energy: -32.552 flat angles P-C4'-P energy: -22.619 tors. eta vs tors. theta energy: -48.579 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: 8 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -548.986543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.986543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.476683 (E_RNA) where: Base-Base interactions energy: -408.314 where: short stacking energy: -149.069 Base-Backbone interact. energy: 0.674 local terms energy: -141.837047 where: bonds (distance) C4'-P energy: -18.922 bonds (distance) P-C4' energy: -28.441 flat angles C4'-P-C4' energy: -33.897 flat angles P-C4'-P energy: -21.504 tors. eta vs tors. theta energy: -39.074 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -510.255688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.255688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.945581 (E_RNA) where: Base-Base interactions energy: -379.029 where: short stacking energy: -143.293 Base-Backbone interact. energy: 0.139 local terms energy: -136.054963 where: bonds (distance) C4'-P energy: -26.398 bonds (distance) P-C4' energy: -24.925 flat angles C4'-P-C4' energy: -29.832 flat angles P-C4'-P energy: -19.005 tors. eta vs tors. theta energy: -35.894 Dist. restrs. and SS energy: 4.690 (S_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: 32 Temperature: 1.150000 Total energy: -490.683875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.683875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.702969 (E_RNA) where: Base-Base interactions energy: -373.765 where: short stacking energy: -138.239 Base-Backbone interact. energy: -0.414 local terms energy: -122.692670 where: bonds (distance) C4'-P energy: -22.605 bonds (distance) P-C4' energy: -22.700 flat angles C4'-P-C4' energy: -23.832 flat angles P-C4'-P energy: -14.129 tors. eta vs tors. theta energy: -39.428 Dist. restrs. and SS energy: 6.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -486.566177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.566177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.196830 (E_RNA) where: Base-Base interactions energy: -369.033 where: short stacking energy: -139.285 Base-Backbone interact. energy: 2.565 local terms energy: -120.728853 where: bonds (distance) C4'-P energy: -18.543 bonds (distance) P-C4' energy: -23.388 flat angles C4'-P-C4' energy: -21.292 flat angles P-C4'-P energy: -23.953 tors. eta vs tors. theta energy: -33.553 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: 8, replica: 4 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -485.736590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.736590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.128577 (E_RNA) where: Base-Base interactions energy: -365.497 where: short stacking energy: -131.962 Base-Backbone interact. energy: 0.029 local terms energy: -123.660285 where: bonds (distance) C4'-P energy: -17.790 bonds (distance) P-C4' energy: -26.234 flat angles C4'-P-C4' energy: -23.279 flat angles P-C4'-P energy: -19.967 tors. eta vs tors. theta energy: -36.390 Dist. restrs. and SS energy: 3.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -462.159253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.159253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.486812 (E_RNA) where: Base-Base interactions energy: -370.978 where: short stacking energy: -137.664 Base-Backbone interact. energy: 8.664 local terms energy: -101.172724 where: bonds (distance) C4'-P energy: -16.029 bonds (distance) P-C4' energy: -13.969 flat angles C4'-P-C4' energy: -24.134 flat angles P-C4'-P energy: -15.251 tors. eta vs tors. theta energy: -31.790 Dist. restrs. and SS energy: 1.328 (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: 6 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -362.293258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.293258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.025009 (E_RNA) where: Base-Base interactions energy: -268.911 where: short stacking energy: -106.253 Base-Backbone interact. energy: 1.036 local terms energy: -108.149418 where: bonds (distance) C4'-P energy: -22.928 bonds (distance) P-C4' energy: -19.913 flat angles C4'-P-C4' energy: -17.291 flat angles P-C4'-P energy: -18.719 tors. eta vs tors. theta energy: -29.299 Dist. restrs. and SS energy: 13.732 (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: 9 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -608.194295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.194295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.345634 (E_RNA) where: Base-Base interactions energy: -442.281 where: short stacking energy: -170.693 Base-Backbone interact. energy: -0.282 local terms energy: -165.782094 where: bonds (distance) C4'-P energy: -26.405 bonds (distance) P-C4' energy: -31.157 flat angles C4'-P-C4' energy: -32.481 flat angles P-C4'-P energy: -26.320 tors. eta vs tors. theta energy: -49.419 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: 1 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -599.924241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.924241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.097766 (E_RNA) where: Base-Base interactions energy: -433.981 where: short stacking energy: -172.062 Base-Backbone interact. energy: -0.075 local terms energy: -166.042392 where: bonds (distance) C4'-P energy: -30.275 bonds (distance) P-C4' energy: -27.104 flat angles C4'-P-C4' energy: -33.323 flat angles P-C4'-P energy: -25.222 tors. eta vs tors. theta energy: -50.119 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -586.670263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.670263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.820559 (E_RNA) where: Base-Base interactions energy: -422.425 where: short stacking energy: -161.861 Base-Backbone interact. energy: -0.021 local terms energy: -164.373941 where: bonds (distance) C4'-P energy: -32.093 bonds (distance) P-C4' energy: -29.899 flat angles C4'-P-C4' energy: -29.138 flat angles P-C4'-P energy: -25.036 tors. eta vs tors. theta energy: -48.208 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: 4, replica: 2 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -534.924184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.924184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.925198 (E_RNA) where: Base-Base interactions energy: -398.873 where: short stacking energy: -143.908 Base-Backbone interact. energy: 5.471 local terms energy: -143.522975 where: bonds (distance) C4'-P energy: -23.375 bonds (distance) P-C4' energy: -27.332 flat angles C4'-P-C4' energy: -32.203 flat angles P-C4'-P energy: -20.445 tors. eta vs tors. theta energy: -40.168 Dist. restrs. and SS energy: 2.001 (S_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: 33 Temperature: 1.100000 Total energy: -529.228874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.228874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.915844 (E_RNA) where: Base-Base interactions energy: -404.188 where: short stacking energy: -148.308 Base-Backbone interact. energy: 2.447 local terms energy: -128.175596 where: bonds (distance) C4'-P energy: -22.235 bonds (distance) P-C4' energy: -24.042 flat angles C4'-P-C4' energy: -24.943 flat angles P-C4'-P energy: -17.529 tors. eta vs tors. theta energy: -39.426 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -497.477550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.477550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.011228 (E_RNA) where: Base-Base interactions energy: -366.165 where: short stacking energy: -139.677 Base-Backbone interact. energy: -0.303 local terms energy: -134.542953 where: bonds (distance) C4'-P energy: -24.242 bonds (distance) P-C4' energy: -25.559 flat angles C4'-P-C4' energy: -29.676 flat angles P-C4'-P energy: -19.562 tors. eta vs tors. theta energy: -35.504 Dist. restrs. and SS energy: 3.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -489.897771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.897771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.698480 (E_RNA) where: Base-Base interactions energy: -354.808 where: short stacking energy: -137.529 Base-Backbone interact. energy: -0.392 local terms energy: -141.498160 where: bonds (distance) C4'-P energy: -22.675 bonds (distance) P-C4' energy: -28.616 flat angles C4'-P-C4' energy: -31.203 flat angles P-C4'-P energy: -19.170 tors. eta vs tors. theta energy: -39.834 Dist. restrs. and SS energy: 6.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -491.310117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.310117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.720650 (E_RNA) where: Base-Base interactions energy: -365.472 where: short stacking energy: -133.346 Base-Backbone interact. energy: -0.084 local terms energy: -130.164657 where: bonds (distance) C4'-P energy: -21.453 bonds (distance) P-C4' energy: -22.010 flat angles C4'-P-C4' energy: -32.857 flat angles P-C4'-P energy: -14.774 tors. eta vs tors. theta energy: -39.070 Dist. restrs. and SS energy: 4.411 (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: 10 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -454.468327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.468327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.631728 (E_RNA) where: Base-Base interactions energy: -332.741 where: short stacking energy: -126.484 Base-Backbone interact. energy: -0.560 local terms energy: -132.330759 where: bonds (distance) C4'-P energy: -24.530 bonds (distance) P-C4' energy: -26.409 flat angles C4'-P-C4' energy: -26.615 flat angles P-C4'-P energy: -15.410 tors. eta vs tors. theta energy: -39.368 Dist. restrs. and SS energy: 11.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -362.462417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.462417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.339229 (E_RNA) where: Base-Base interactions energy: -272.449 where: short stacking energy: -102.278 Base-Backbone interact. energy: -0.184 local terms energy: -103.706427 where: bonds (distance) C4'-P energy: -20.728 bonds (distance) P-C4' energy: -21.826 flat angles C4'-P-C4' energy: -21.680 flat angles P-C4'-P energy: -20.255 tors. eta vs tors. theta energy: -19.218 Dist. restrs. and SS energy: 13.877 (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: 9 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -604.135086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.135086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.261688 (E_RNA) where: Base-Base interactions energy: -435.571 where: short stacking energy: -168.972 Base-Backbone interact. energy: -0.828 local terms energy: -167.862722 where: bonds (distance) C4'-P energy: -30.420 bonds (distance) P-C4' energy: -29.233 flat angles C4'-P-C4' energy: -32.602 flat angles P-C4'-P energy: -25.452 tors. eta vs tors. theta energy: -50.157 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: 1 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -605.508551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.508551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.689085 (E_RNA) where: Base-Base interactions energy: -438.346 where: short stacking energy: -171.194 Base-Backbone interact. energy: -0.001 local terms energy: -167.342110 where: bonds (distance) C4'-P energy: -31.545 bonds (distance) P-C4' energy: -25.147 flat angles C4'-P-C4' energy: -33.501 flat angles P-C4'-P energy: -26.932 tors. eta vs tors. theta energy: -50.218 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: 34 Temperature: 1.000000 Total energy: -584.850901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.850901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.061607 (E_RNA) where: Base-Base interactions energy: -430.728 where: short stacking energy: -164.460 Base-Backbone interact. energy: -0.043 local terms energy: -154.290523 where: bonds (distance) C4'-P energy: -25.850 bonds (distance) P-C4' energy: -27.933 flat angles C4'-P-C4' energy: -30.807 flat angles P-C4'-P energy: -21.436 tors. eta vs tors. theta energy: -48.264 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: 2 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -531.534624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.534624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.952708 (E_RNA) where: Base-Base interactions energy: -397.039 where: short stacking energy: -145.946 Base-Backbone interact. energy: 0.064 local terms energy: -135.977641 where: bonds (distance) C4'-P energy: -19.042 bonds (distance) P-C4' energy: -23.846 flat angles C4'-P-C4' energy: -32.298 flat angles P-C4'-P energy: -20.016 tors. eta vs tors. theta energy: -40.776 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: 5, replica: 3 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -509.219312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.219312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.302561 (E_RNA) where: Base-Base interactions energy: -378.626 where: short stacking energy: -139.170 Base-Backbone interact. energy: 1.506 local terms energy: -137.182720 where: bonds (distance) C4'-P energy: -22.022 bonds (distance) P-C4' energy: -31.281 flat angles C4'-P-C4' energy: -26.155 flat angles P-C4'-P energy: -19.714 tors. eta vs tors. theta energy: -38.010 Dist. restrs. and SS energy: 5.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -531.430133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.430133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.604208 (E_RNA) where: Base-Base interactions energy: -383.616 where: short stacking energy: -150.745 Base-Backbone interact. energy: -0.879 local terms energy: -148.108961 where: bonds (distance) C4'-P energy: -23.535 bonds (distance) P-C4' energy: -30.871 flat angles C4'-P-C4' energy: -33.902 flat angles P-C4'-P energy: -16.918 tors. eta vs tors. theta energy: -42.883 Dist. restrs. and SS energy: 1.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -486.351729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.351729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.386358 (E_RNA) where: Base-Base interactions energy: -365.982 where: short stacking energy: -135.927 Base-Backbone interact. energy: -0.192 local terms energy: -126.211981 where: bonds (distance) C4'-P energy: -27.994 bonds (distance) P-C4' energy: -30.305 flat angles C4'-P-C4' energy: -23.330 flat angles P-C4'-P energy: -11.083 tors. eta vs tors. theta energy: -33.500 Dist. restrs. and SS energy: 6.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -487.479146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.479146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.768468 (E_RNA) where: Base-Base interactions energy: -361.993 where: short stacking energy: -136.692 Base-Backbone interact. energy: -0.385 local terms energy: -137.680281 where: bonds (distance) C4'-P energy: -19.932 bonds (distance) P-C4' energy: -29.073 flat angles C4'-P-C4' energy: -30.637 flat angles P-C4'-P energy: -20.083 tors. eta vs tors. theta energy: -37.955 Dist. restrs. and SS energy: 10.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.289 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -428.011263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.011263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.356911 (E_RNA) where: Base-Base interactions energy: -320.831 where: short stacking energy: -117.359 Base-Backbone interact. energy: -0.720 local terms energy: -109.806749 where: bonds (distance) C4'-P energy: -20.729 bonds (distance) P-C4' energy: -22.910 flat angles C4'-P-C4' energy: -19.824 flat angles P-C4'-P energy: -14.762 tors. eta vs tors. theta energy: -31.581 Dist. restrs. and SS energy: 3.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -428.063725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.063725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.540910 (E_RNA) where: Base-Base interactions energy: -320.556 where: short stacking energy: -115.974 Base-Backbone interact. energy: -0.017 local terms energy: -110.967213 where: bonds (distance) C4'-P energy: -15.812 bonds (distance) P-C4' energy: -19.825 flat angles C4'-P-C4' energy: -25.840 flat angles P-C4'-P energy: -18.251 tors. eta vs tors. theta energy: -31.238 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: 1, replica: 9 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -604.906457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.906457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.141819 (E_RNA) where: Base-Base interactions energy: -441.450 where: short stacking energy: -168.170 Base-Backbone interact. energy: -0.001 local terms energy: -163.691021 where: bonds (distance) C4'-P energy: -24.384 bonds (distance) P-C4' energy: -27.828 flat angles C4'-P-C4' energy: -33.466 flat angles P-C4'-P energy: -28.060 tors. eta vs tors. theta energy: -49.953 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: 7 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -591.691325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.691325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.729680 (E_RNA) where: Base-Base interactions energy: -427.555 where: short stacking energy: -163.566 Base-Backbone interact. energy: -0.010 local terms energy: -164.164604 where: bonds (distance) C4'-P energy: -25.350 bonds (distance) P-C4' energy: -28.732 flat angles C4'-P-C4' energy: -34.095 flat angles P-C4'-P energy: -24.179 tors. eta vs tors. theta energy: -51.809 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: 3, replica: 1 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -599.589986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.589986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.647248 (E_RNA) where: Base-Base interactions energy: -443.215 where: short stacking energy: -168.054 Base-Backbone interact. energy: -0.413 local terms energy: -156.019188 where: bonds (distance) C4'-P energy: -27.477 bonds (distance) P-C4' energy: -24.517 flat angles C4'-P-C4' energy: -28.038 flat angles P-C4'-P energy: -26.370 tors. eta vs tors. theta energy: -49.618 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: 3 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -516.485835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.485835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.325484 (E_RNA) where: Base-Base interactions energy: -375.006 where: short stacking energy: -141.801 Base-Backbone interact. energy: -1.943 local terms energy: -141.376446 where: bonds (distance) C4'-P energy: -31.816 bonds (distance) P-C4' energy: -25.003 flat angles C4'-P-C4' energy: -31.649 flat angles P-C4'-P energy: -17.927 tors. eta vs tors. theta energy: -34.982 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: 5, replica: 2 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -519.769764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.769764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.846884 (E_RNA) where: Base-Base interactions energy: -380.138 where: short stacking energy: -137.522 Base-Backbone interact. energy: 0.169 local terms energy: -141.878834 where: bonds (distance) C4'-P energy: -29.473 bonds (distance) P-C4' energy: -26.035 flat angles C4'-P-C4' energy: -29.734 flat angles P-C4'-P energy: -18.708 tors. eta vs tors. theta energy: -37.930 Dist. restrs. and SS energy: 2.077 (S_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: 35 Temperature: 1.150000 Total energy: -498.555439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.555439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.911847 (E_RNA) where: Base-Base interactions energy: -369.400 where: short stacking energy: -142.908 Base-Backbone interact. energy: 0.930 local terms energy: -131.441445 where: bonds (distance) C4'-P energy: -19.177 bonds (distance) P-C4' energy: -28.775 flat angles C4'-P-C4' energy: -24.713 flat angles P-C4'-P energy: -19.196 tors. eta vs tors. theta energy: -39.580 Dist. restrs. and SS energy: 1.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -527.708696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.708696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.563096 (E_RNA) where: Base-Base interactions energy: -397.181 where: short stacking energy: -146.708 Base-Backbone interact. energy: 2.226 local terms energy: -133.608213 where: bonds (distance) C4'-P energy: -22.752 bonds (distance) P-C4' energy: -20.810 flat angles C4'-P-C4' energy: -30.981 flat angles P-C4'-P energy: -17.737 tors. eta vs tors. theta energy: -41.328 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -485.413668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.413668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.328626 (E_RNA) where: Base-Base interactions energy: -359.661 where: short stacking energy: -135.961 Base-Backbone interact. energy: -0.411 local terms energy: -130.255797 where: bonds (distance) C4'-P energy: -22.633 bonds (distance) P-C4' energy: -25.634 flat angles C4'-P-C4' energy: -24.921 flat angles P-C4'-P energy: -20.161 tors. eta vs tors. theta energy: -36.907 Dist. restrs. and SS energy: 4.915 (S_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: 35 Temperature: 1.300000 Total energy: -447.573147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.573147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.827998 (E_RNA) where: Base-Base interactions energy: -331.369 where: short stacking energy: -127.459 Base-Backbone interact. energy: 1.468 local terms energy: -123.926792 where: bonds (distance) C4'-P energy: -24.006 bonds (distance) P-C4' energy: -24.732 flat angles C4'-P-C4' energy: -24.768 flat angles P-C4'-P energy: -16.224 tors. eta vs tors. theta energy: -34.198 Dist. restrs. and SS energy: 6.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -409.628193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.628193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.444597 (E_RNA) where: Base-Base interactions energy: -303.481 where: short stacking energy: -119.516 Base-Backbone interact. energy: 6.230 local terms energy: -120.193368 where: bonds (distance) C4'-P energy: -21.321 bonds (distance) P-C4' energy: -27.955 flat angles C4'-P-C4' energy: -25.847 flat angles P-C4'-P energy: -14.875 tors. eta vs tors. theta energy: -30.196 Dist. restrs. and SS energy: 7.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -603.614330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.614330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.035659 (E_RNA) where: Base-Base interactions energy: -438.366 where: short stacking energy: -165.849 Base-Backbone interact. energy: -0.124 local terms energy: -165.545434 where: bonds (distance) C4'-P energy: -25.250 bonds (distance) P-C4' energy: -29.898 flat angles C4'-P-C4' energy: -31.865 flat angles P-C4'-P energy: -26.620 tors. eta vs tors. theta energy: -51.913 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -599.036050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.036050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.172003 (E_RNA) where: Base-Base interactions energy: -442.346 where: short stacking energy: -175.170 Base-Backbone interact. energy: -0.046 local terms energy: -156.779135 where: bonds (distance) C4'-P energy: -29.115 bonds (distance) P-C4' energy: -24.798 flat angles C4'-P-C4' energy: -28.501 flat angles P-C4'-P energy: -25.327 tors. eta vs tors. theta energy: -49.037 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: 1 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -594.252569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.252569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.562481 (E_RNA) where: Base-Base interactions energy: -428.731 where: short stacking energy: -165.754 Base-Backbone interact. energy: -0.000 local terms energy: -165.830768 where: bonds (distance) C4'-P energy: -28.764 bonds (distance) P-C4' energy: -33.578 flat angles C4'-P-C4' energy: -28.984 flat angles P-C4'-P energy: -24.199 tors. eta vs tors. theta energy: -50.307 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: 3 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -518.694107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.694107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.270290 (E_RNA) where: Base-Base interactions energy: -387.382 where: short stacking energy: -141.523 Base-Backbone interact. energy: 2.959 local terms energy: -134.847526 where: bonds (distance) C4'-P energy: -20.163 bonds (distance) P-C4' energy: -28.105 flat angles C4'-P-C4' energy: -26.673 flat angles P-C4'-P energy: -22.274 tors. eta vs tors. theta energy: -37.633 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -507.962425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.962425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.669897 (E_RNA) where: Base-Base interactions energy: -370.599 where: short stacking energy: -131.901 Base-Backbone interact. energy: -0.486 local terms energy: -138.584550 where: bonds (distance) C4'-P energy: -25.821 bonds (distance) P-C4' energy: -25.991 flat angles C4'-P-C4' energy: -30.721 flat angles P-C4'-P energy: -18.382 tors. eta vs tors. theta energy: -37.669 Dist. restrs. and SS energy: 1.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -521.434280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.434280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.120728 (E_RNA) where: Base-Base interactions energy: -400.311 where: short stacking energy: -145.761 Base-Backbone interact. energy: 1.028 local terms energy: -122.837892 where: bonds (distance) C4'-P energy: -20.934 bonds (distance) P-C4' energy: -22.967 flat angles C4'-P-C4' energy: -25.725 flat angles P-C4'-P energy: -18.924 tors. eta vs tors. theta energy: -34.287 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -524.075333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.075333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.730809 (E_RNA) where: Base-Base interactions energy: -387.606 where: short stacking energy: -137.790 Base-Backbone interact. energy: 1.072 local terms energy: -138.196320 where: bonds (distance) C4'-P energy: -24.067 bonds (distance) P-C4' energy: -25.539 flat angles C4'-P-C4' energy: -26.509 flat angles P-C4'-P energy: -20.161 tors. eta vs tors. theta energy: -41.919 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -501.824767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.824767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.211286 (E_RNA) where: Base-Base interactions energy: -373.465 where: short stacking energy: -147.873 Base-Backbone interact. energy: -0.219 local terms energy: -132.527184 where: bonds (distance) C4'-P energy: -20.029 bonds (distance) P-C4' energy: -21.977 flat angles C4'-P-C4' energy: -28.286 flat angles P-C4'-P energy: -23.175 tors. eta vs tors. theta energy: -39.060 Dist. restrs. and SS energy: 4.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -417.305904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.305904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.019372 (E_RNA) where: Base-Base interactions energy: -301.578 where: short stacking energy: -112.590 Base-Backbone interact. energy: -1.403 local terms energy: -122.038428 where: bonds (distance) C4'-P energy: -25.560 bonds (distance) P-C4' energy: -28.050 flat angles C4'-P-C4' energy: -24.324 flat angles P-C4'-P energy: -11.488 tors. eta vs tors. theta energy: -32.617 Dist. restrs. and SS energy: 7.713 (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: 6 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -432.866160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.866160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.408413 (E_RNA) where: Base-Base interactions energy: -306.623 where: short stacking energy: -119.246 Base-Backbone interact. energy: -0.443 local terms energy: -131.342391 where: bonds (distance) C4'-P energy: -22.367 bonds (distance) P-C4' energy: -31.252 flat angles C4'-P-C4' energy: -29.525 flat angles P-C4'-P energy: -15.634 tors. eta vs tors. theta energy: -32.564 Dist. restrs. and SS energy: 5.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -607.107496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.107496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.220885 (E_RNA) where: Base-Base interactions energy: -440.471 where: short stacking energy: -172.395 Base-Backbone interact. energy: -0.289 local terms energy: -166.460344 where: bonds (distance) C4'-P energy: -25.417 bonds (distance) P-C4' energy: -34.477 flat angles C4'-P-C4' energy: -32.977 flat angles P-C4'-P energy: -26.520 tors. eta vs tors. theta energy: -47.069 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -595.307798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.307798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.420691 (E_RNA) where: Base-Base interactions energy: -434.122 where: short stacking energy: -166.443 Base-Backbone interact. energy: -0.001 local terms energy: -161.297583 where: bonds (distance) C4'-P energy: -26.986 bonds (distance) P-C4' energy: -33.034 flat angles C4'-P-C4' energy: -32.380 flat angles P-C4'-P energy: -20.991 tors. eta vs tors. theta energy: -47.906 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: 7 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -597.102552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.102552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.271870 (E_RNA) where: Base-Base interactions energy: -430.648 where: short stacking energy: -164.574 Base-Backbone interact. energy: -1.305 local terms energy: -165.962440 where: bonds (distance) C4'-P energy: -29.828 bonds (distance) P-C4' energy: -29.927 flat angles C4'-P-C4' energy: -29.366 flat angles P-C4'-P energy: -27.881 tors. eta vs tors. theta energy: -48.961 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.643 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -518.064700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.064700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.081786 (E_RNA) where: Base-Base interactions energy: -385.013 where: short stacking energy: -147.578 Base-Backbone interact. energy: -0.105 local terms energy: -134.963896 where: bonds (distance) C4'-P energy: -27.358 bonds (distance) P-C4' energy: -25.165 flat angles C4'-P-C4' energy: -23.629 flat angles P-C4'-P energy: -20.007 tors. eta vs tors. theta energy: -38.805 Dist. restrs. and SS energy: 2.017 (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: 3 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -517.254768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.254768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.449294 (E_RNA) where: Base-Base interactions energy: -384.068 where: short stacking energy: -139.471 Base-Backbone interact. energy: 0.497 local terms energy: -134.877913 where: bonds (distance) C4'-P energy: -25.031 bonds (distance) P-C4' energy: -28.112 flat angles C4'-P-C4' energy: -31.053 flat angles P-C4'-P energy: -14.607 tors. eta vs tors. theta energy: -36.075 Dist. restrs. and SS energy: 1.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -521.578204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.578204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.037431 (E_RNA) where: Base-Base interactions energy: -389.780 where: short stacking energy: -142.611 Base-Backbone interact. energy: -0.607 local terms energy: -131.731821 where: bonds (distance) C4'-P energy: -24.523 bonds (distance) P-C4' energy: -23.790 flat angles C4'-P-C4' energy: -26.768 flat angles P-C4'-P energy: -19.996 tors. eta vs tors. theta energy: -36.655 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -516.235011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.235011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.885487 (E_RNA) where: Base-Base interactions energy: -383.088 where: short stacking energy: -143.597 Base-Backbone interact. energy: -0.895 local terms energy: -132.902802 where: bonds (distance) C4'-P energy: -24.192 bonds (distance) P-C4' energy: -18.169 flat angles C4'-P-C4' energy: -29.120 flat angles P-C4'-P energy: -21.335 tors. eta vs tors. theta energy: -40.086 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: 8, replica: 5 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -484.799674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.799674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.886003 (E_RNA) where: Base-Base interactions energy: -360.563 where: short stacking energy: -130.501 Base-Backbone interact. energy: -0.120 local terms energy: -128.203220 where: bonds (distance) C4'-P energy: -22.006 bonds (distance) P-C4' energy: -21.430 flat angles C4'-P-C4' energy: -30.065 flat angles P-C4'-P energy: -20.350 tors. eta vs tors. theta energy: -34.353 Dist. restrs. and SS energy: 4.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -420.990356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.990356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.304428 (E_RNA) where: Base-Base interactions energy: -309.969 where: short stacking energy: -115.939 Base-Backbone interact. energy: 0.862 local terms energy: -116.197244 where: bonds (distance) C4'-P energy: -21.894 bonds (distance) P-C4' energy: -26.165 flat angles C4'-P-C4' energy: -22.095 flat angles P-C4'-P energy: -14.913 tors. eta vs tors. theta energy: -31.129 Dist. restrs. and SS energy: 4.314 (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: 6 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -404.068517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.068517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.446549 (E_RNA) where: Base-Base interactions energy: -301.530 where: short stacking energy: -108.953 Base-Backbone interact. energy: 0.672 local terms energy: -108.588841 where: bonds (distance) C4'-P energy: -21.134 bonds (distance) P-C4' energy: -21.730 flat angles C4'-P-C4' energy: -29.144 flat angles P-C4'-P energy: -6.179 tors. eta vs tors. theta energy: -30.402 Dist. restrs. and SS energy: 5.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -601.872398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.872398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.506766 (E_RNA) where: Base-Base interactions energy: -439.276 where: short stacking energy: -172.261 Base-Backbone interact. energy: -0.460 local terms energy: -162.771066 where: bonds (distance) C4'-P energy: -27.448 bonds (distance) P-C4' energy: -28.141 flat angles C4'-P-C4' energy: -34.521 flat angles P-C4'-P energy: -24.545 tors. eta vs tors. theta energy: -48.116 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -597.098961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.098961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.212815 (E_RNA) where: Base-Base interactions energy: -447.012 where: short stacking energy: -176.079 Base-Backbone interact. energy: -0.122 local terms energy: -150.079073 where: bonds (distance) C4'-P energy: -21.792 bonds (distance) P-C4' energy: -25.032 flat angles C4'-P-C4' energy: -27.469 flat angles P-C4'-P energy: -26.583 tors. eta vs tors. theta energy: -49.203 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -592.183902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.183902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.758776 (E_RNA) where: Base-Base interactions energy: -432.399 where: short stacking energy: -167.427 Base-Backbone interact. energy: -0.001 local terms energy: -160.635046 where: bonds (distance) C4'-P energy: -28.520 bonds (distance) P-C4' energy: -29.984 flat angles C4'-P-C4' energy: -34.381 flat angles P-C4'-P energy: -18.936 tors. eta vs tors. theta energy: -48.813 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -523.586132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.586132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.571715 (E_RNA) where: Base-Base interactions energy: -391.064 where: short stacking energy: -144.741 Base-Backbone interact. energy: -0.011 local terms energy: -134.496422 where: bonds (distance) C4'-P energy: -25.268 bonds (distance) P-C4' energy: -21.843 flat angles C4'-P-C4' energy: -30.215 flat angles P-C4'-P energy: -18.937 tors. eta vs tors. theta energy: -38.234 Dist. restrs. and SS energy: 1.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -521.130648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.130648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.325480 (E_RNA) where: Base-Base interactions energy: -381.930 where: short stacking energy: -136.643 Base-Backbone interact. energy: 1.605 local terms energy: -142.000939 where: bonds (distance) C4'-P energy: -29.394 bonds (distance) P-C4' energy: -24.320 flat angles C4'-P-C4' energy: -32.948 flat angles P-C4'-P energy: -20.174 tors. eta vs tors. theta energy: -35.165 Dist. restrs. and SS energy: 1.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -504.916476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.916476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.879326 (E_RNA) where: Base-Base interactions energy: -371.382 where: short stacking energy: -138.564 Base-Backbone interact. energy: -0.505 local terms energy: -135.992328 where: bonds (distance) C4'-P energy: -24.673 bonds (distance) P-C4' energy: -23.762 flat angles C4'-P-C4' energy: -29.514 flat angles P-C4'-P energy: -18.769 tors. eta vs tors. theta energy: -39.274 Dist. restrs. and SS energy: 2.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -517.105881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.105881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.072423 (E_RNA) where: Base-Base interactions energy: -385.783 where: short stacking energy: -143.075 Base-Backbone interact. energy: 0.389 local terms energy: -132.678570 where: bonds (distance) C4'-P energy: -18.940 bonds (distance) P-C4' energy: -26.362 flat angles C4'-P-C4' energy: -24.008 flat angles P-C4'-P energy: -22.831 tors. eta vs tors. theta energy: -40.537 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -488.385632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.385632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.957561 (E_RNA) where: Base-Base interactions energy: -354.921 where: short stacking energy: -139.525 Base-Backbone interact. energy: -0.841 local terms energy: -141.195925 where: bonds (distance) C4'-P energy: -18.318 bonds (distance) P-C4' energy: -32.172 flat angles C4'-P-C4' energy: -26.200 flat angles P-C4'-P energy: -23.972 tors. eta vs tors. theta energy: -40.534 Dist. restrs. and SS energy: 8.572 (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: 6 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -433.701051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.701051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.983887 (E_RNA) where: Base-Base interactions energy: -322.265 where: short stacking energy: -123.789 Base-Backbone interact. energy: 3.625 local terms energy: -121.344069 where: bonds (distance) C4'-P energy: -22.269 bonds (distance) P-C4' energy: -23.873 flat angles C4'-P-C4' energy: -23.383 flat angles P-C4'-P energy: -18.938 tors. eta vs tors. theta energy: -32.882 Dist. restrs. and SS energy: 6.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -379.033078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.033078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.544103 (E_RNA) where: Base-Base interactions energy: -277.681 where: short stacking energy: -107.985 Base-Backbone interact. energy: -0.828 local terms energy: -110.034587 where: bonds (distance) C4'-P energy: -23.384 bonds (distance) P-C4' energy: -22.019 flat angles C4'-P-C4' energy: -21.986 flat angles P-C4'-P energy: -17.441 tors. eta vs tors. theta energy: -25.205 Dist. restrs. and SS energy: 9.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -601.638474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.638474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.828774 (E_RNA) where: Base-Base interactions energy: -438.361 where: short stacking energy: -168.422 Base-Backbone interact. energy: -0.244 local terms energy: -165.028248 where: bonds (distance) C4'-P energy: -29.112 bonds (distance) P-C4' energy: -26.438 flat angles C4'-P-C4' energy: -35.414 flat angles P-C4'-P energy: -24.345 tors. eta vs tors. theta energy: -49.719 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.804 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -601.672519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.672519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.584990 (E_RNA) where: Base-Base interactions energy: -435.352 where: short stacking energy: -170.913 Base-Backbone interact. energy: -0.000 local terms energy: -167.232003 where: bonds (distance) C4'-P energy: -29.761 bonds (distance) P-C4' energy: -30.871 flat angles C4'-P-C4' energy: -34.076 flat angles P-C4'-P energy: -23.064 tors. eta vs tors. theta energy: -49.460 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: 3, replica: 7 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -603.160188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.160188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.268175 (E_RNA) where: Base-Base interactions energy: -445.286 where: short stacking energy: -169.501 Base-Backbone interact. energy: -0.000 local terms energy: -161.736050 where: bonds (distance) C4'-P energy: -25.893 bonds (distance) P-C4' energy: -29.271 flat angles C4'-P-C4' energy: -31.499 flat angles P-C4'-P energy: -27.008 tors. eta vs tors. theta energy: -48.066 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.754 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -521.171273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.171273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.327294 (E_RNA) where: Base-Base interactions energy: -385.072 where: short stacking energy: -147.732 Base-Backbone interact. energy: 0.748 local terms energy: -138.003558 where: bonds (distance) C4'-P energy: -26.445 bonds (distance) P-C4' energy: -23.494 flat angles C4'-P-C4' energy: -30.925 flat angles P-C4'-P energy: -17.862 tors. eta vs tors. theta energy: -39.278 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: 5, replica: 4 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -501.988351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.988351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.914128 (E_RNA) where: Base-Base interactions energy: -372.044 where: short stacking energy: -139.125 Base-Backbone interact. energy: -0.785 local terms energy: -131.085214 where: bonds (distance) C4'-P energy: -28.669 bonds (distance) P-C4' energy: -33.001 flat angles C4'-P-C4' energy: -22.007 flat angles P-C4'-P energy: -10.061 tors. eta vs tors. theta energy: -37.346 Dist. restrs. and SS energy: 1.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -522.471793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.471793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.586595 (E_RNA) where: Base-Base interactions energy: -401.247 where: short stacking energy: -145.430 Base-Backbone interact. energy: -0.514 local terms energy: -121.825491 where: bonds (distance) C4'-P energy: -18.219 bonds (distance) P-C4' energy: -27.251 flat angles C4'-P-C4' energy: -25.287 flat angles P-C4'-P energy: -16.060 tors. eta vs tors. theta energy: -35.010 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: 7, replica: 2 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -524.474733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.474733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.539848 (E_RNA) where: Base-Base interactions energy: -396.277 where: short stacking energy: -142.801 Base-Backbone interact. energy: 4.999 local terms energy: -134.262234 where: bonds (distance) C4'-P energy: -19.860 bonds (distance) P-C4' energy: -29.386 flat angles C4'-P-C4' energy: -29.723 flat angles P-C4'-P energy: -17.670 tors. eta vs tors. theta energy: -37.623 Dist. restrs. and SS energy: 1.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -483.012580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.012580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.355117 (E_RNA) where: Base-Base interactions energy: -363.304 where: short stacking energy: -128.061 Base-Backbone interact. energy: -1.324 local terms energy: -121.727086 where: bonds (distance) C4'-P energy: -10.892 bonds (distance) P-C4' energy: -27.904 flat angles C4'-P-C4' energy: -25.226 flat angles P-C4'-P energy: -18.505 tors. eta vs tors. theta energy: -39.201 Dist. restrs. and SS energy: 3.343 (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: 6 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -450.169682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.169682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.524134 (E_RNA) where: Base-Base interactions energy: -337.135 where: short stacking energy: -127.099 Base-Backbone interact. energy: 1.523 local terms energy: -115.911988 where: bonds (distance) C4'-P energy: -23.154 bonds (distance) P-C4' energy: -19.039 flat angles C4'-P-C4' energy: -22.934 flat angles P-C4'-P energy: -17.292 tors. eta vs tors. theta energy: -33.493 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: 10, replica: 10 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -389.803228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.803228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.180027 (E_RNA) where: Base-Base interactions energy: -285.557 where: short stacking energy: -100.716 Base-Backbone interact. energy: -1.000 local terms energy: -111.623007 where: bonds (distance) C4'-P energy: -19.669 bonds (distance) P-C4' energy: -26.091 flat angles C4'-P-C4' energy: -20.044 flat angles P-C4'-P energy: -19.872 tors. eta vs tors. theta energy: -25.948 Dist. restrs. and SS energy: 8.377 (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: 1 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -607.081692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.081692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.134142 (E_RNA) where: Base-Base interactions energy: -443.566 where: short stacking energy: -174.943 Base-Backbone interact. energy: -0.001 local terms energy: -164.126039 where: bonds (distance) C4'-P energy: -29.704 bonds (distance) P-C4' energy: -32.579 flat angles C4'-P-C4' energy: -30.453 flat angles P-C4'-P energy: -23.108 tors. eta vs tors. theta energy: -48.282 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.558 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -597.540542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.540542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.949079 (E_RNA) where: Base-Base interactions energy: -437.497 where: short stacking energy: -164.986 Base-Backbone interact. energy: -0.001 local terms energy: -160.451426 where: bonds (distance) C4'-P energy: -29.568 bonds (distance) P-C4' energy: -27.892 flat angles C4'-P-C4' energy: -32.114 flat angles P-C4'-P energy: -21.796 tors. eta vs tors. theta energy: -49.082 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -594.347377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.347377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.960423 (E_RNA) where: Base-Base interactions energy: -434.624 where: short stacking energy: -166.423 Base-Backbone interact. energy: -0.003 local terms energy: -160.480923 where: bonds (distance) C4'-P energy: -29.260 bonds (distance) P-C4' energy: -26.523 flat angles C4'-P-C4' energy: -29.211 flat angles P-C4'-P energy: -24.963 tors. eta vs tors. theta energy: -50.523 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -520.325324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.325324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.910836 (E_RNA) where: Base-Base interactions energy: -378.386 where: short stacking energy: -142.771 Base-Backbone interact. energy: 1.251 local terms energy: -143.775680 where: bonds (distance) C4'-P energy: -24.314 bonds (distance) P-C4' energy: -27.273 flat angles C4'-P-C4' energy: -30.422 flat angles P-C4'-P energy: -21.981 tors. eta vs tors. theta energy: -39.786 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: 5, replica: 8 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -530.725086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.725086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.420819 (E_RNA) where: Base-Base interactions energy: -393.039 where: short stacking energy: -138.929 Base-Backbone interact. energy: 1.590 local terms energy: -139.971944 where: bonds (distance) C4'-P energy: -18.224 bonds (distance) P-C4' energy: -26.217 flat angles C4'-P-C4' energy: -34.221 flat angles P-C4'-P energy: -22.995 tors. eta vs tors. theta energy: -38.315 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: 6, replica: 4 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -497.583741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.583741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.908893 (E_RNA) where: Base-Base interactions energy: -373.250 where: short stacking energy: -138.621 Base-Backbone interact. energy: -0.007 local terms energy: -126.652031 where: bonds (distance) C4'-P energy: -22.452 bonds (distance) P-C4' energy: -24.608 flat angles C4'-P-C4' energy: -24.997 flat angles P-C4'-P energy: -16.325 tors. eta vs tors. theta energy: -38.270 Dist. restrs. and SS energy: 2.325 (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: 2 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -514.244805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.244805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.614154 (E_RNA) where: Base-Base interactions energy: -385.490 where: short stacking energy: -139.557 Base-Backbone interact. energy: -0.359 local terms energy: -128.764914 where: bonds (distance) C4'-P energy: -22.317 bonds (distance) P-C4' energy: -31.042 flat angles C4'-P-C4' energy: -25.122 flat angles P-C4'-P energy: -12.847 tors. eta vs tors. theta energy: -37.438 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: 5 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -480.242315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.242315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.048462 (E_RNA) where: Base-Base interactions energy: -355.347 where: short stacking energy: -129.777 Base-Backbone interact. energy: -0.341 local terms energy: -126.360672 where: bonds (distance) C4'-P energy: -21.884 bonds (distance) P-C4' energy: -23.665 flat angles C4'-P-C4' energy: -21.091 flat angles P-C4'-P energy: -18.388 tors. eta vs tors. theta energy: -41.332 Dist. restrs. and SS energy: 1.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -406.485812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.485812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.267688 (E_RNA) where: Base-Base interactions energy: -300.287 where: short stacking energy: -108.936 Base-Backbone interact. energy: 3.392 local terms energy: -115.372845 where: bonds (distance) C4'-P energy: -25.573 bonds (distance) P-C4' energy: -21.448 flat angles C4'-P-C4' energy: -19.474 flat angles P-C4'-P energy: -20.409 tors. eta vs tors. theta energy: -28.469 Dist. restrs. and SS energy: 5.782 (S_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: -438.721868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.721868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.384885 (E_RNA) where: Base-Base interactions energy: -327.789 where: short stacking energy: -126.959 Base-Backbone interact. energy: -0.014 local terms energy: -120.582160 where: bonds (distance) C4'-P energy: -21.933 bonds (distance) P-C4' energy: -19.996 flat angles C4'-P-C4' energy: -24.684 flat angles P-C4'-P energy: -17.676 tors. eta vs tors. theta energy: -36.293 Dist. restrs. and SS energy: 9.663 (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: 1 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -602.813424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.813424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.101473 (E_RNA) where: Base-Base interactions energy: -446.663 where: short stacking energy: -172.860 Base-Backbone interact. energy: -0.001 local terms energy: -158.317836 where: bonds (distance) C4'-P energy: -26.196 bonds (distance) P-C4' energy: -28.269 flat angles C4'-P-C4' energy: -30.268 flat angles P-C4'-P energy: -21.838 tors. eta vs tors. theta energy: -51.746 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.881 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -601.748390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.748390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.240140 (E_RNA) where: Base-Base interactions energy: -440.406 where: short stacking energy: -171.812 Base-Backbone interact. energy: -0.000 local terms energy: -161.834178 where: bonds (distance) C4'-P energy: -25.393 bonds (distance) P-C4' energy: -28.619 flat angles C4'-P-C4' energy: -30.940 flat angles P-C4'-P energy: -25.832 tors. eta vs tors. theta energy: -51.051 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: 3, replica: 9 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -594.357577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.357577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.467619 (E_RNA) where: Base-Base interactions energy: -440.536 where: short stacking energy: -165.601 Base-Backbone interact. energy: -0.005 local terms energy: -154.926639 where: bonds (distance) C4'-P energy: -28.814 bonds (distance) P-C4' energy: -23.799 flat angles C4'-P-C4' energy: -27.161 flat angles P-C4'-P energy: -25.503 tors. eta vs tors. theta energy: -49.649 Dist. restrs. and SS energy: 1.110 (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: 8 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -540.548926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.548926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.976675 (E_RNA) where: Base-Base interactions energy: -394.005 where: short stacking energy: -146.263 Base-Backbone interact. energy: -0.770 local terms energy: -146.201359 where: bonds (distance) C4'-P energy: -22.943 bonds (distance) P-C4' energy: -28.828 flat angles C4'-P-C4' energy: -29.229 flat angles P-C4'-P energy: -25.783 tors. eta vs tors. theta energy: -39.418 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: 5, replica: 3 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -516.194940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.194940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.880831 (E_RNA) where: Base-Base interactions energy: -380.872 where: short stacking energy: -135.935 Base-Backbone interact. energy: -0.168 local terms energy: -136.840898 where: bonds (distance) C4'-P energy: -23.052 bonds (distance) P-C4' energy: -28.989 flat angles C4'-P-C4' energy: -29.042 flat angles P-C4'-P energy: -20.667 tors. eta vs tors. theta energy: -35.091 Dist. restrs. and SS energy: 1.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -517.695090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.695090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.652803 (E_RNA) where: Base-Base interactions energy: -382.170 where: short stacking energy: -138.789 Base-Backbone interact. energy: -0.954 local terms energy: -135.528945 where: bonds (distance) C4'-P energy: -25.139 bonds (distance) P-C4' energy: -25.735 flat angles C4'-P-C4' energy: -25.986 flat angles P-C4'-P energy: -18.189 tors. eta vs tors. theta energy: -40.480 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: 7, replica: 4 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -488.587272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.587272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.129338 (E_RNA) where: Base-Base interactions energy: -357.091 where: short stacking energy: -132.185 Base-Backbone interact. energy: -1.265 local terms energy: -131.773073 where: bonds (distance) C4'-P energy: -19.216 bonds (distance) P-C4' energy: -27.127 flat angles C4'-P-C4' energy: -24.937 flat angles P-C4'-P energy: -22.266 tors. eta vs tors. theta energy: -38.227 Dist. restrs. and SS energy: 1.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -495.283700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.283700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.615835 (E_RNA) where: Base-Base interactions energy: -372.458 where: short stacking energy: -136.023 Base-Backbone interact. energy: -0.504 local terms energy: -123.653855 where: bonds (distance) C4'-P energy: -12.126 bonds (distance) P-C4' energy: -28.833 flat angles C4'-P-C4' energy: -23.890 flat angles P-C4'-P energy: -20.028 tors. eta vs tors. theta energy: -38.776 Dist. restrs. and SS energy: 1.332 (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: 10 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -381.178158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.178158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.700501 (E_RNA) where: Base-Base interactions energy: -295.652 where: short stacking energy: -107.159 Base-Backbone interact. energy: -0.601 local terms energy: -97.447301 where: bonds (distance) C4'-P energy: -14.628 bonds (distance) P-C4' energy: -19.825 flat angles C4'-P-C4' energy: -25.093 flat angles P-C4'-P energy: -11.802 tors. eta vs tors. theta energy: -26.100 Dist. restrs. and SS energy: 12.522 (S_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: -423.951100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.951100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.902285 (E_RNA) where: Base-Base interactions energy: -313.208 where: short stacking energy: -115.557 Base-Backbone interact. energy: -0.711 local terms energy: -117.982969 where: bonds (distance) C4'-P energy: -21.134 bonds (distance) P-C4' energy: -29.902 flat angles C4'-P-C4' energy: -28.244 flat angles P-C4'-P energy: -10.513 tors. eta vs tors. theta energy: -28.191 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: 1, replica: 7 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -610.248153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.248153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.430862 (E_RNA) where: Base-Base interactions energy: -436.032 where: short stacking energy: -169.982 Base-Backbone interact. energy: -0.001 local terms energy: -174.398654 where: bonds (distance) C4'-P energy: -30.284 bonds (distance) P-C4' energy: -32.046 flat angles C4'-P-C4' energy: -33.279 flat angles P-C4'-P energy: -26.707 tors. eta vs tors. theta energy: -52.082 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: 1 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -590.969759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.969759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.454270 (E_RNA) where: Base-Base interactions energy: -439.357 where: short stacking energy: -170.935 Base-Backbone interact. energy: -0.005 local terms energy: -153.248549 where: bonds (distance) C4'-P energy: -26.727 bonds (distance) P-C4' energy: -23.266 flat angles C4'-P-C4' energy: -29.142 flat angles P-C4'-P energy: -25.438 tors. eta vs tors. theta energy: -48.676 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.156 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -593.875754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.875754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.207319 (E_RNA) where: Base-Base interactions energy: -435.589 where: short stacking energy: -172.025 Base-Backbone interact. energy: -0.001 local terms energy: -158.617350 where: bonds (distance) C4'-P energy: -25.054 bonds (distance) P-C4' energy: -26.801 flat angles C4'-P-C4' energy: -31.037 flat angles P-C4'-P energy: -27.109 tors. eta vs tors. theta energy: -48.617 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: 42 Temperature: 1.050000 Total energy: -541.527912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.527912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.838217 (E_RNA) where: Base-Base interactions energy: -404.445 where: short stacking energy: -149.826 Base-Backbone interact. energy: -0.439 local terms energy: -136.954852 where: bonds (distance) C4'-P energy: -29.984 bonds (distance) P-C4' energy: -20.103 flat angles C4'-P-C4' energy: -30.606 flat angles P-C4'-P energy: -18.011 tors. eta vs tors. theta energy: -38.250 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: 3 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -524.595775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.595775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.070418 (E_RNA) where: Base-Base interactions energy: -389.486 where: short stacking energy: -143.044 Base-Backbone interact. energy: -0.526 local terms energy: -136.059159 where: bonds (distance) C4'-P energy: -24.970 bonds (distance) P-C4' energy: -27.852 flat angles C4'-P-C4' energy: -32.578 flat angles P-C4'-P energy: -14.734 tors. eta vs tors. theta energy: -35.925 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: 6, replica: 2 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -526.682076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.682076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.398243 (E_RNA) where: Base-Base interactions energy: -381.289 where: short stacking energy: -146.006 Base-Backbone interact. energy: -0.549 local terms energy: -145.560237 where: bonds (distance) C4'-P energy: -27.940 bonds (distance) P-C4' energy: -29.441 flat angles C4'-P-C4' energy: -24.898 flat angles P-C4'-P energy: -23.573 tors. eta vs tors. theta energy: -39.709 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -508.226996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.226996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.328270 (E_RNA) where: Base-Base interactions energy: -379.501 where: short stacking energy: -142.395 Base-Backbone interact. energy: -0.606 local terms energy: -129.221648 where: bonds (distance) C4'-P energy: -20.609 bonds (distance) P-C4' energy: -26.785 flat angles C4'-P-C4' energy: -19.842 flat angles P-C4'-P energy: -17.783 tors. eta vs tors. theta energy: -44.203 Dist. restrs. and SS energy: 1.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -510.387422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.387422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.309108 (E_RNA) where: Base-Base interactions energy: -387.150 where: short stacking energy: -138.834 Base-Backbone interact. energy: -0.233 local terms energy: -126.925880 where: bonds (distance) C4'-P energy: -21.499 bonds (distance) P-C4' energy: -14.550 flat angles C4'-P-C4' energy: -31.273 flat angles P-C4'-P energy: -20.288 tors. eta vs tors. theta energy: -39.316 Dist. restrs. and SS energy: 3.922 (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: 6 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -430.673668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.673668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.170968 (E_RNA) where: Base-Base interactions energy: -334.350 where: short stacking energy: -119.034 Base-Backbone interact. energy: 5.595 local terms energy: -106.416709 where: bonds (distance) C4'-P energy: -13.661 bonds (distance) P-C4' energy: -25.795 flat angles C4'-P-C4' energy: -24.356 flat angles P-C4'-P energy: -14.851 tors. eta vs tors. theta energy: -27.753 Dist. restrs. and SS energy: 4.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -376.511789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.511789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.738227 (E_RNA) where: Base-Base interactions energy: -267.491 where: short stacking energy: -101.467 Base-Backbone interact. energy: -0.088 local terms energy: -116.159395 where: bonds (distance) C4'-P energy: -18.942 bonds (distance) P-C4' energy: -27.926 flat angles C4'-P-C4' energy: -20.199 flat angles P-C4'-P energy: -21.000 tors. eta vs tors. theta energy: -28.093 Dist. restrs. and SS energy: 7.226 (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: 7 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -605.590710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.590710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.841651 (E_RNA) where: Base-Base interactions energy: -446.633 where: short stacking energy: -172.923 Base-Backbone interact. energy: -0.003 local terms energy: -159.206113 where: bonds (distance) C4'-P energy: -24.215 bonds (distance) P-C4' energy: -27.302 flat angles C4'-P-C4' energy: -34.497 flat angles P-C4'-P energy: -22.657 tors. eta vs tors. theta energy: -50.535 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: 9 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -604.509304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.509304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.603431 (E_RNA) where: Base-Base interactions energy: -440.134 where: short stacking energy: -172.984 Base-Backbone interact. energy: -0.010 local terms energy: -164.458887 where: bonds (distance) C4'-P energy: -26.177 bonds (distance) P-C4' energy: -32.128 flat angles C4'-P-C4' energy: -34.504 flat angles P-C4'-P energy: -20.025 tors. eta vs tors. theta energy: -51.625 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -593.510992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.510992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.650702 (E_RNA) where: Base-Base interactions energy: -430.386 where: short stacking energy: -166.317 Base-Backbone interact. energy: -0.041 local terms energy: -164.667434 where: bonds (distance) C4'-P energy: -26.075 bonds (distance) P-C4' energy: -29.306 flat angles C4'-P-C4' energy: -34.176 flat angles P-C4'-P energy: -25.288 tors. eta vs tors. theta energy: -49.823 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.444 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -528.355191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.355191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.753285 (E_RNA) where: Base-Base interactions energy: -397.147 where: short stacking energy: -147.435 Base-Backbone interact. energy: 0.016 local terms energy: -133.622495 where: bonds (distance) C4'-P energy: -26.301 bonds (distance) P-C4' energy: -24.005 flat angles C4'-P-C4' energy: -29.493 flat angles P-C4'-P energy: -15.177 tors. eta vs tors. theta energy: -38.646 Dist. restrs. and SS energy: 2.398 (S_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: 43 Temperature: 1.100000 Total energy: -524.617419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.617419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.960914 (E_RNA) where: Base-Base interactions energy: -381.549 where: short stacking energy: -136.166 Base-Backbone interact. energy: -0.144 local terms energy: -143.267801 where: bonds (distance) C4'-P energy: -27.771 bonds (distance) P-C4' energy: -29.793 flat angles C4'-P-C4' energy: -30.878 flat angles P-C4'-P energy: -19.801 tors. eta vs tors. theta energy: -35.024 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: 5 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -513.612368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.612368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.704320 (E_RNA) where: Base-Base interactions energy: -386.435 where: short stacking energy: -144.998 Base-Backbone interact. energy: -0.818 local terms energy: -131.451652 where: bonds (distance) C4'-P energy: -26.227 bonds (distance) P-C4' energy: -26.104 flat angles C4'-P-C4' energy: -15.993 flat angles P-C4'-P energy: -19.668 tors. eta vs tors. theta energy: -43.459 Dist. restrs. and SS energy: 5.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -523.016992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.016992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.551074 (E_RNA) where: Base-Base interactions energy: -392.352 where: short stacking energy: -147.547 Base-Backbone interact. energy: -0.689 local terms energy: -130.510596 where: bonds (distance) C4'-P energy: -20.522 bonds (distance) P-C4' energy: -25.628 flat angles C4'-P-C4' energy: -24.535 flat angles P-C4'-P energy: -23.741 tors. eta vs tors. theta energy: -36.085 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: 4 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -496.785106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.785106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.218014 (E_RNA) where: Base-Base interactions energy: -370.531 where: short stacking energy: -142.141 Base-Backbone interact. energy: 2.394 local terms energy: -130.080942 where: bonds (distance) C4'-P energy: -27.474 bonds (distance) P-C4' energy: -25.501 flat angles C4'-P-C4' energy: -27.364 flat angles P-C4'-P energy: -11.968 tors. eta vs tors. theta energy: -37.775 Dist. restrs. and SS energy: 1.433 (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: 6 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -430.261846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.261846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.332097 (E_RNA) where: Base-Base interactions energy: -318.898 where: short stacking energy: -113.070 Base-Backbone interact. energy: 2.291 local terms energy: -123.724818 where: bonds (distance) C4'-P energy: -23.058 bonds (distance) P-C4' energy: -25.496 flat angles C4'-P-C4' energy: -27.549 flat angles P-C4'-P energy: -10.127 tors. eta vs tors. theta energy: -37.494 Dist. restrs. and SS energy: 10.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -378.764898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.764898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.551992 (E_RNA) where: Base-Base interactions energy: -286.967 where: short stacking energy: -105.431 Base-Backbone interact. energy: 2.248 local terms energy: -100.833811 where: bonds (distance) C4'-P energy: -16.826 bonds (distance) P-C4' energy: -21.042 flat angles C4'-P-C4' energy: -20.496 flat angles P-C4'-P energy: -16.630 tors. eta vs tors. theta energy: -25.840 Dist. restrs. and SS energy: 6.787 (S_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: -608.989810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.989810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.273540 (E_RNA) where: Base-Base interactions energy: -439.540 where: short stacking energy: -170.189 Base-Backbone interact. energy: -0.001 local terms energy: -169.732652 where: bonds (distance) C4'-P energy: -24.273 bonds (distance) P-C4' energy: -32.145 flat angles C4'-P-C4' energy: -34.801 flat angles P-C4'-P energy: -27.688 tors. eta vs tors. theta energy: -50.826 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -600.608292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.608292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.699131 (E_RNA) where: Base-Base interactions energy: -440.269 where: short stacking energy: -173.710 Base-Backbone interact. energy: -0.003 local terms energy: -160.427563 where: bonds (distance) C4'-P energy: -24.985 bonds (distance) P-C4' energy: -28.030 flat angles C4'-P-C4' energy: -34.619 flat angles P-C4'-P energy: -24.310 tors. eta vs tors. theta energy: -48.485 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: 3, replica: 1 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -592.291858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.291858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.351299 (E_RNA) where: Base-Base interactions energy: -435.984 where: short stacking energy: -164.095 Base-Backbone interact. energy: -0.001 local terms energy: -158.086976 where: bonds (distance) C4'-P energy: -27.067 bonds (distance) P-C4' energy: -26.613 flat angles C4'-P-C4' energy: -33.865 flat angles P-C4'-P energy: -21.960 tors. eta vs tors. theta energy: -48.582 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.721 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -536.342519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.342519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.716480 (E_RNA) where: Base-Base interactions energy: -398.593 where: short stacking energy: -142.308 Base-Backbone interact. energy: -0.261 local terms energy: -139.862642 where: bonds (distance) C4'-P energy: -25.813 bonds (distance) P-C4' energy: -26.618 flat angles C4'-P-C4' energy: -31.302 flat angles P-C4'-P energy: -18.820 tors. eta vs tors. theta energy: -37.309 Dist. restrs. and SS energy: 2.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -534.761652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.761652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.196528 (E_RNA) where: Base-Base interactions energy: -391.481 where: short stacking energy: -146.328 Base-Backbone interact. energy: -1.257 local terms energy: -142.458758 where: bonds (distance) C4'-P energy: -23.621 bonds (distance) P-C4' energy: -31.436 flat angles C4'-P-C4' energy: -28.549 flat angles P-C4'-P energy: -17.801 tors. eta vs tors. theta energy: -41.052 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -525.540535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.540535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.346455 (E_RNA) where: Base-Base interactions energy: -392.412 where: short stacking energy: -138.684 Base-Backbone interact. energy: -1.192 local terms energy: -132.741998 where: bonds (distance) C4'-P energy: -25.374 bonds (distance) P-C4' energy: -28.712 flat angles C4'-P-C4' energy: -22.817 flat angles P-C4'-P energy: -13.292 tors. eta vs tors. theta energy: -42.546 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -516.326366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.326366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.170337 (E_RNA) where: Base-Base interactions energy: -385.533 where: short stacking energy: -142.410 Base-Backbone interact. energy: -0.160 local terms energy: -133.476804 where: bonds (distance) C4'-P energy: -23.290 bonds (distance) P-C4' energy: -27.369 flat angles C4'-P-C4' energy: -27.210 flat angles P-C4'-P energy: -20.400 tors. eta vs tors. theta energy: -35.206 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: 8, replica: 2 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -508.849522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.849522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.665782 (E_RNA) where: Base-Base interactions energy: -372.858 where: short stacking energy: -137.695 Base-Backbone interact. energy: 4.174 local terms energy: -141.982563 where: bonds (distance) C4'-P energy: -25.813 bonds (distance) P-C4' energy: -22.351 flat angles C4'-P-C4' energy: -27.935 flat angles P-C4'-P energy: -27.995 tors. eta vs tors. theta energy: -37.889 Dist. restrs. and SS energy: 1.816 (S_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: 44 Temperature: 1.300000 Total energy: -427.184329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.184329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.095947 (E_RNA) where: Base-Base interactions energy: -333.107 where: short stacking energy: -113.837 Base-Backbone interact. energy: 0.253 local terms energy: -97.242375 where: bonds (distance) C4'-P energy: -13.087 bonds (distance) P-C4' energy: -13.925 flat angles C4'-P-C4' energy: -27.563 flat angles P-C4'-P energy: -11.453 tors. eta vs tors. theta energy: -31.214 Dist. restrs. and SS energy: 2.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -379.668375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.668375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.688263 (E_RNA) where: Base-Base interactions energy: -280.390 where: short stacking energy: -108.165 Base-Backbone interact. energy: -1.450 local terms energy: -107.847984 where: bonds (distance) C4'-P energy: -18.364 bonds (distance) P-C4' energy: -23.442 flat angles C4'-P-C4' energy: -25.562 flat angles P-C4'-P energy: -18.073 tors. eta vs tors. theta energy: -22.407 Dist. restrs. and SS energy: 10.020 (S_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: -609.613559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.613559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.190419 (E_RNA) where: Base-Base interactions energy: -442.588 where: short stacking energy: -171.701 Base-Backbone interact. energy: -0.004 local terms energy: -167.598093 where: bonds (distance) C4'-P energy: -25.933 bonds (distance) P-C4' energy: -31.339 flat angles C4'-P-C4' energy: -33.994 flat angles P-C4'-P energy: -26.381 tors. eta vs tors. theta energy: -49.952 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: 2, replica: 1 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -597.045673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.045673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.538966 (E_RNA) where: Base-Base interactions energy: -440.334 where: short stacking energy: -164.629 Base-Backbone interact. energy: -0.001 local terms energy: -157.204673 where: bonds (distance) C4'-P energy: -29.836 bonds (distance) P-C4' energy: -21.002 flat angles C4'-P-C4' energy: -33.274 flat angles P-C4'-P energy: -22.233 tors. eta vs tors. theta energy: -50.861 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: 3, replica: 7 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -594.000339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.000339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.288839 (E_RNA) where: Base-Base interactions energy: -442.350 where: short stacking energy: -172.043 Base-Backbone interact. energy: -0.157 local terms energy: -151.782548 where: bonds (distance) C4'-P energy: -19.346 bonds (distance) P-C4' energy: -29.095 flat angles C4'-P-C4' energy: -33.910 flat angles P-C4'-P energy: -21.055 tors. eta vs tors. theta energy: -48.376 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -539.180704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.180704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.732446 (E_RNA) where: Base-Base interactions energy: -407.455 where: short stacking energy: -148.806 Base-Backbone interact. energy: 3.916 local terms energy: -136.193646 where: bonds (distance) C4'-P energy: -20.186 bonds (distance) P-C4' energy: -28.955 flat angles C4'-P-C4' energy: -27.081 flat angles P-C4'-P energy: -19.590 tors. eta vs tors. theta energy: -40.382 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: 3 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -520.125583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.125583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.087640 (E_RNA) where: Base-Base interactions energy: -386.099 where: short stacking energy: -144.011 Base-Backbone interact. energy: -0.505 local terms energy: -134.483204 where: bonds (distance) C4'-P energy: -17.894 bonds (distance) P-C4' energy: -23.530 flat angles C4'-P-C4' energy: -35.047 flat angles P-C4'-P energy: -21.843 tors. eta vs tors. theta energy: -36.169 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -544.407086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.407086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.962605 (E_RNA) where: Base-Base interactions energy: -400.242 where: short stacking energy: -149.970 Base-Backbone interact. energy: 0.193 local terms energy: -144.914274 where: bonds (distance) C4'-P energy: -25.046 bonds (distance) P-C4' energy: -31.309 flat angles C4'-P-C4' energy: -23.379 flat angles P-C4'-P energy: -22.209 tors. eta vs tors. theta energy: -42.971 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: 7, replica: 4 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -516.348444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.348444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.451322 (E_RNA) where: Base-Base interactions energy: -387.031 where: short stacking energy: -142.340 Base-Backbone interact. energy: -0.696 local terms energy: -130.724247 where: bonds (distance) C4'-P energy: -23.805 bonds (distance) P-C4' energy: -29.977 flat angles C4'-P-C4' energy: -26.946 flat angles P-C4'-P energy: -13.977 tors. eta vs tors. theta energy: -36.018 Dist. restrs. and SS energy: 2.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -440.797365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.797365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.760957 (E_RNA) where: Base-Base interactions energy: -331.383 where: short stacking energy: -124.272 Base-Backbone interact. energy: 0.223 local terms energy: -115.600706 where: bonds (distance) C4'-P energy: -23.311 bonds (distance) P-C4' energy: -20.070 flat angles C4'-P-C4' energy: -24.126 flat angles P-C4'-P energy: -17.201 tors. eta vs tors. theta energy: -30.892 Dist. restrs. and SS energy: 5.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -486.931876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.931876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.069878 (E_RNA) where: Base-Base interactions energy: -359.580 where: short stacking energy: -134.349 Base-Backbone interact. energy: -0.139 local terms energy: -130.350588 where: bonds (distance) C4'-P energy: -14.163 bonds (distance) P-C4' energy: -23.207 flat angles C4'-P-C4' energy: -29.799 flat angles P-C4'-P energy: -23.784 tors. eta vs tors. theta energy: -39.398 Dist. restrs. and SS energy: 3.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -400.280814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.280814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.429940 (E_RNA) where: Base-Base interactions energy: -295.237 where: short stacking energy: -101.638 Base-Backbone interact. energy: 1.701 local terms energy: -114.894560 where: bonds (distance) C4'-P energy: -26.765 bonds (distance) P-C4' energy: -27.519 flat angles C4'-P-C4' energy: -23.947 flat angles P-C4'-P energy: -11.896 tors. eta vs tors. theta energy: -24.768 Dist. restrs. and SS energy: 8.149 (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: 46 Temperature: 0.900000 Total energy: -610.261824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.261824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.398667 (E_RNA) where: Base-Base interactions energy: -442.892 where: short stacking energy: -174.216 Base-Backbone interact. energy: -0.016 local terms energy: -167.490840 where: bonds (distance) C4'-P energy: -28.781 bonds (distance) P-C4' energy: -28.242 flat angles C4'-P-C4' energy: -32.069 flat angles P-C4'-P energy: -26.821 tors. eta vs tors. theta energy: -51.577 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: 1 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -594.539182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.539182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.797296 (E_RNA) where: Base-Base interactions energy: -432.130 where: short stacking energy: -163.041 Base-Backbone interact. energy: -0.001 local terms energy: -162.737802 where: bonds (distance) C4'-P energy: -23.391 bonds (distance) P-C4' energy: -29.051 flat angles C4'-P-C4' energy: -33.190 flat angles P-C4'-P energy: -26.605 tors. eta vs tors. theta energy: -50.502 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -597.068633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.068633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.775553 (E_RNA) where: Base-Base interactions energy: -436.171 where: short stacking energy: -167.363 Base-Backbone interact. energy: -0.001 local terms energy: -161.603690 where: bonds (distance) C4'-P energy: -30.750 bonds (distance) P-C4' energy: -30.617 flat angles C4'-P-C4' energy: -29.923 flat angles P-C4'-P energy: -21.098 tors. eta vs tors. theta energy: -49.215 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: 4, replica: 8 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -557.408017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.408017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.735389 (E_RNA) where: Base-Base interactions energy: -408.612 where: short stacking energy: -152.462 Base-Backbone interact. energy: -0.682 local terms energy: -148.440683 where: bonds (distance) C4'-P energy: -20.252 bonds (distance) P-C4' energy: -31.352 flat angles C4'-P-C4' energy: -33.301 flat angles P-C4'-P energy: -23.712 tors. eta vs tors. theta energy: -39.824 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -553.560157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.560157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.737875 (E_RNA) where: Base-Base interactions energy: -414.088 where: short stacking energy: -151.443 Base-Backbone interact. energy: -0.453 local terms energy: -139.196619 where: bonds (distance) C4'-P energy: -21.473 bonds (distance) P-C4' energy: -24.215 flat angles C4'-P-C4' energy: -28.639 flat angles P-C4'-P energy: -20.353 tors. eta vs tors. theta energy: -44.515 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: 46 Temperature: 1.150000 Total energy: -515.939158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.939158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.613915 (E_RNA) where: Base-Base interactions energy: -388.699 where: short stacking energy: -147.451 Base-Backbone interact. energy: 0.241 local terms energy: -132.155836 where: bonds (distance) C4'-P energy: -23.246 bonds (distance) P-C4' energy: -23.858 flat angles C4'-P-C4' energy: -25.983 flat angles P-C4'-P energy: -22.905 tors. eta vs tors. theta energy: -36.164 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: 7, replica: 4 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -501.449742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.449742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.251539 (E_RNA) where: Base-Base interactions energy: -368.988 where: short stacking energy: -130.450 Base-Backbone interact. energy: 1.754 local terms energy: -135.017247 where: bonds (distance) C4'-P energy: -28.131 bonds (distance) P-C4' energy: -28.509 flat angles C4'-P-C4' energy: -23.016 flat angles P-C4'-P energy: -19.472 tors. eta vs tors. theta energy: -35.890 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -436.813626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.813626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.010748 (E_RNA) where: Base-Base interactions energy: -323.229 where: short stacking energy: -100.585 Base-Backbone interact. energy: -0.208 local terms energy: -118.573608 where: bonds (distance) C4'-P energy: -18.453 bonds (distance) P-C4' energy: -19.868 flat angles C4'-P-C4' energy: -29.321 flat angles P-C4'-P energy: -20.182 tors. eta vs tors. theta energy: -30.749 Dist. restrs. and SS energy: 5.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -514.843297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.843297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.848282 (E_RNA) where: Base-Base interactions energy: -386.040 where: short stacking energy: -144.936 Base-Backbone interact. energy: -0.092 local terms energy: -129.716858 where: bonds (distance) C4'-P energy: -21.774 bonds (distance) P-C4' energy: -16.845 flat angles C4'-P-C4' energy: -27.298 flat angles P-C4'-P energy: -22.457 tors. eta vs tors. theta energy: -41.343 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: 10, replica: 10 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -361.100128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.100128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.298874 (E_RNA) where: Base-Base interactions energy: -270.115 where: short stacking energy: -102.134 Base-Backbone interact. energy: -0.676 local terms energy: -100.507660 where: bonds (distance) C4'-P energy: -21.838 bonds (distance) P-C4' energy: -22.315 flat angles C4'-P-C4' energy: -25.331 flat angles P-C4'-P energy: -9.902 tors. eta vs tors. theta energy: -21.122 Dist. restrs. and SS energy: 10.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -610.490116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.490116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.658957 (E_RNA) where: Base-Base interactions energy: -448.902 where: short stacking energy: -174.074 Base-Backbone interact. energy: -0.001 local terms energy: -161.755958 where: bonds (distance) C4'-P energy: -25.762 bonds (distance) P-C4' energy: -34.474 flat angles C4'-P-C4' energy: -29.675 flat angles P-C4'-P energy: -21.922 tors. eta vs tors. theta energy: -49.923 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: 7 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -605.091514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.091514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.229374 (E_RNA) where: Base-Base interactions energy: -442.005 where: short stacking energy: -172.397 Base-Backbone interact. energy: -0.000 local terms energy: -163.223891 where: bonds (distance) C4'-P energy: -25.048 bonds (distance) P-C4' energy: -28.846 flat angles C4'-P-C4' energy: -31.501 flat angles P-C4'-P energy: -26.691 tors. eta vs tors. theta energy: -51.138 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -601.223235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.223235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.366813 (E_RNA) where: Base-Base interactions energy: -439.187 where: short stacking energy: -172.282 Base-Backbone interact. energy: -0.001 local terms energy: -162.178454 where: bonds (distance) C4'-P energy: -28.147 bonds (distance) P-C4' energy: -27.792 flat angles C4'-P-C4' energy: -32.498 flat angles P-C4'-P energy: -23.976 tors. eta vs tors. theta energy: -49.766 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -562.544478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.544478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.744212 (E_RNA) where: Base-Base interactions energy: -407.600 where: short stacking energy: -151.780 Base-Backbone interact. energy: -0.046 local terms energy: -155.098448 where: bonds (distance) C4'-P energy: -30.673 bonds (distance) P-C4' energy: -28.833 flat angles C4'-P-C4' energy: -26.713 flat angles P-C4'-P energy: -23.006 tors. eta vs tors. theta energy: -45.873 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -540.755881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.755881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.337176 (E_RNA) where: Base-Base interactions energy: -393.339 where: short stacking energy: -144.998 Base-Backbone interact. energy: 0.228 local terms energy: -148.225461 where: bonds (distance) C4'-P energy: -25.225 bonds (distance) P-C4' energy: -26.577 flat angles C4'-P-C4' energy: -33.193 flat angles P-C4'-P energy: -19.139 tors. eta vs tors. theta energy: -44.091 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -514.532341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.532341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.441136 (E_RNA) where: Base-Base interactions energy: -375.995 where: short stacking energy: -141.071 Base-Backbone interact. energy: 0.330 local terms energy: -141.776565 where: bonds (distance) C4'-P energy: -29.482 bonds (distance) P-C4' energy: -23.798 flat angles C4'-P-C4' energy: -28.134 flat angles P-C4'-P energy: -22.191 tors. eta vs tors. theta energy: -38.172 Dist. restrs. and SS energy: 2.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -516.088190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.088190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.960849 (E_RNA) where: Base-Base interactions energy: -393.894 where: short stacking energy: -143.786 Base-Backbone interact. energy: -0.366 local terms energy: -125.700859 where: bonds (distance) C4'-P energy: -12.895 bonds (distance) P-C4' energy: -22.443 flat angles C4'-P-C4' energy: -30.247 flat angles P-C4'-P energy: -20.428 tors. eta vs tors. theta energy: -39.688 Dist. restrs. and SS energy: 3.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -510.618295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.618295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.826406 (E_RNA) where: Base-Base interactions energy: -375.673 where: short stacking energy: -142.359 Base-Backbone interact. energy: -0.280 local terms energy: -135.873965 where: bonds (distance) C4'-P energy: -25.008 bonds (distance) P-C4' energy: -21.342 flat angles C4'-P-C4' energy: -32.453 flat angles P-C4'-P energy: -17.480 tors. eta vs tors. theta energy: -39.590 Dist. restrs. and SS energy: 1.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -431.658028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.658028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.173304 (E_RNA) where: Base-Base interactions energy: -323.949 where: short stacking energy: -117.251 Base-Backbone interact. energy: 2.382 local terms energy: -113.605751 where: bonds (distance) C4'-P energy: -23.232 bonds (distance) P-C4' energy: -22.106 flat angles C4'-P-C4' energy: -29.147 flat angles P-C4'-P energy: -5.595 tors. eta vs tors. theta energy: -33.525 Dist. restrs. and SS energy: 3.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -421.492462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.492462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.480026 (E_RNA) where: Base-Base interactions energy: -313.373 where: short stacking energy: -112.900 Base-Backbone interact. energy: -0.539 local terms energy: -113.568297 where: bonds (distance) C4'-P energy: -21.989 bonds (distance) P-C4' energy: -23.208 flat angles C4'-P-C4' energy: -18.493 flat angles P-C4'-P energy: -16.172 tors. eta vs tors. theta energy: -33.706 Dist. restrs. and SS energy: 5.988 (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: 7 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -606.963080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.963080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.058347 (E_RNA) where: Base-Base interactions energy: -449.139 where: short stacking energy: -169.244 Base-Backbone interact. energy: -0.001 local terms energy: -157.918281 where: bonds (distance) C4'-P energy: -23.771 bonds (distance) P-C4' energy: -24.687 flat angles C4'-P-C4' energy: -33.225 flat angles P-C4'-P energy: -26.428 tors. eta vs tors. theta energy: -49.808 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: 9 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -592.051332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.051332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.309937 (E_RNA) where: Base-Base interactions energy: -428.862 where: short stacking energy: -164.525 Base-Backbone interact. energy: -0.009 local terms energy: -163.438910 where: bonds (distance) C4'-P energy: -26.079 bonds (distance) P-C4' energy: -32.256 flat angles C4'-P-C4' energy: -31.179 flat angles P-C4'-P energy: -23.340 tors. eta vs tors. theta energy: -50.586 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: 5 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -573.259976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.259976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.563971 (E_RNA) where: Base-Base interactions energy: -425.129 where: short stacking energy: -157.206 Base-Backbone interact. energy: -0.326 local terms energy: -148.109144 where: bonds (distance) C4'-P energy: -23.414 bonds (distance) P-C4' energy: -28.352 flat angles C4'-P-C4' energy: -29.744 flat angles P-C4'-P energy: -21.538 tors. eta vs tors. theta energy: -45.061 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: 1 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -587.178050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.178050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.877158 (E_RNA) where: Base-Base interactions energy: -434.744 where: short stacking energy: -166.022 Base-Backbone interact. energy: -0.099 local terms energy: -153.164770 where: bonds (distance) C4'-P energy: -27.252 bonds (distance) P-C4' energy: -27.892 flat angles C4'-P-C4' energy: -25.621 flat angles P-C4'-P energy: -24.004 tors. eta vs tors. theta energy: -48.396 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -523.631059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.631059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.964294 (E_RNA) where: Base-Base interactions energy: -394.269 where: short stacking energy: -146.223 Base-Backbone interact. energy: -0.306 local terms energy: -129.389434 where: bonds (distance) C4'-P energy: -20.636 bonds (distance) P-C4' energy: -23.634 flat angles C4'-P-C4' energy: -27.235 flat angles P-C4'-P energy: -21.221 tors. eta vs tors. theta energy: -36.663 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -531.480706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.480706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.245549 (E_RNA) where: Base-Base interactions energy: -391.340 where: short stacking energy: -139.776 Base-Backbone interact. energy: -0.228 local terms energy: -141.677446 where: bonds (distance) C4'-P energy: -23.532 bonds (distance) P-C4' energy: -28.320 flat angles C4'-P-C4' energy: -32.682 flat angles P-C4'-P energy: -18.267 tors. eta vs tors. theta energy: -38.876 Dist. restrs. and SS energy: 1.765 (S_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: 48 Temperature: 1.200000 Total energy: -514.054192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.054192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.328349 (E_RNA) where: Base-Base interactions energy: -382.037 where: short stacking energy: -142.537 Base-Backbone interact. energy: 0.131 local terms energy: -137.421779 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -25.394 flat angles C4'-P-C4' energy: -29.131 flat angles P-C4'-P energy: -19.333 tors. eta vs tors. theta energy: -41.093 Dist. restrs. and SS energy: 5.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -516.760579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.760579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.029443 (E_RNA) where: Base-Base interactions energy: -392.440 where: short stacking energy: -149.305 Base-Backbone interact. energy: 1.137 local terms energy: -126.727000 where: bonds (distance) C4'-P energy: -22.103 bonds (distance) P-C4' energy: -20.818 flat angles C4'-P-C4' energy: -30.557 flat angles P-C4'-P energy: -16.549 tors. eta vs tors. theta energy: -36.700 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: 10 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -438.723619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.723619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.308848 (E_RNA) where: Base-Base interactions energy: -324.028 where: short stacking energy: -119.168 Base-Backbone interact. energy: -0.175 local terms energy: -119.105390 where: bonds (distance) C4'-P energy: -17.167 bonds (distance) P-C4' energy: -25.753 flat angles C4'-P-C4' energy: -25.428 flat angles P-C4'-P energy: -17.940 tors. eta vs tors. theta energy: -32.818 Dist. restrs. and SS energy: 4.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -410.575427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.575427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.925444 (E_RNA) where: Base-Base interactions energy: -292.752 where: short stacking energy: -99.210 Base-Backbone interact. energy: -0.936 local terms energy: -121.237344 where: bonds (distance) C4'-P energy: -25.518 bonds (distance) P-C4' energy: -28.978 flat angles C4'-P-C4' energy: -20.336 flat angles P-C4'-P energy: -20.251 tors. eta vs tors. theta energy: -26.155 Dist. restrs. and SS energy: 4.350 (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: 7 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -611.593989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.593989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.748427 (E_RNA) where: Base-Base interactions energy: -447.562 where: short stacking energy: -171.058 Base-Backbone interact. energy: -0.001 local terms energy: -164.185833 where: bonds (distance) C4'-P energy: -26.637 bonds (distance) P-C4' energy: -28.722 flat angles C4'-P-C4' energy: -34.792 flat angles P-C4'-P energy: -23.102 tors. eta vs tors. theta energy: -50.932 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -579.793499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.793499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.075962 (E_RNA) where: Base-Base interactions energy: -426.445 where: short stacking energy: -159.115 Base-Backbone interact. energy: -1.127 local terms energy: -152.503447 where: bonds (distance) C4'-P energy: -26.897 bonds (distance) P-C4' energy: -22.468 flat angles C4'-P-C4' energy: -31.115 flat angles P-C4'-P energy: -25.657 tors. eta vs tors. theta energy: -46.365 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: 3, replica: 9 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -587.754060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.754060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.909798 (E_RNA) where: Base-Base interactions energy: -436.084 where: short stacking energy: -172.120 Base-Backbone interact. energy: -0.004 local terms energy: -151.821336 where: bonds (distance) C4'-P energy: -24.414 bonds (distance) P-C4' energy: -25.551 flat angles C4'-P-C4' energy: -27.120 flat angles P-C4'-P energy: -26.102 tors. eta vs tors. theta energy: -48.635 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -580.505988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.505988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.772124 (E_RNA) where: Base-Base interactions energy: -425.671 where: short stacking energy: -166.962 Base-Backbone interact. energy: -0.871 local terms energy: -154.575578 where: bonds (distance) C4'-P energy: -28.732 bonds (distance) P-C4' energy: -31.229 flat angles C4'-P-C4' energy: -28.386 flat angles P-C4'-P energy: -18.107 tors. eta vs tors. theta energy: -48.122 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.345 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -529.440658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.440658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.033454 (E_RNA) where: Base-Base interactions energy: -382.167 where: short stacking energy: -139.803 Base-Backbone interact. energy: 2.904 local terms energy: -150.770146 where: bonds (distance) C4'-P energy: -25.226 bonds (distance) P-C4' energy: -31.985 flat angles C4'-P-C4' energy: -32.098 flat angles P-C4'-P energy: -22.894 tors. eta vs tors. theta energy: -38.566 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -515.038503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.038503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.225840 (E_RNA) where: Base-Base interactions energy: -384.998 where: short stacking energy: -139.221 Base-Backbone interact. energy: 0.686 local terms energy: -132.913117 where: bonds (distance) C4'-P energy: -21.357 bonds (distance) P-C4' energy: -28.134 flat angles C4'-P-C4' energy: -27.428 flat angles P-C4'-P energy: -20.176 tors. eta vs tors. theta energy: -35.818 Dist. restrs. and SS energy: 2.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -516.570368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.570368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.690738 (E_RNA) where: Base-Base interactions energy: -382.852 where: short stacking energy: -139.701 Base-Backbone interact. energy: -0.566 local terms energy: -136.272066 where: bonds (distance) C4'-P energy: -21.578 bonds (distance) P-C4' energy: -23.594 flat angles C4'-P-C4' energy: -25.816 flat angles P-C4'-P energy: -26.053 tors. eta vs tors. theta energy: -39.231 Dist. restrs. and SS energy: 3.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -510.309989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.309989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.069843 (E_RNA) where: Base-Base interactions energy: -381.889 where: short stacking energy: -133.567 Base-Backbone interact. energy: -0.146 local terms energy: -129.035531 where: bonds (distance) C4'-P energy: -23.424 bonds (distance) P-C4' energy: -24.374 flat angles C4'-P-C4' energy: -27.850 flat angles P-C4'-P energy: -15.832 tors. eta vs tors. theta energy: -37.555 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: 10 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -443.432280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.432280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.612628 (E_RNA) where: Base-Base interactions energy: -322.878 where: short stacking energy: -116.213 Base-Backbone interact. energy: -0.904 local terms energy: -128.830661 where: bonds (distance) C4'-P energy: -20.530 bonds (distance) P-C4' energy: -25.180 flat angles C4'-P-C4' energy: -32.549 flat angles P-C4'-P energy: -20.149 tors. eta vs tors. theta energy: -30.423 Dist. restrs. and SS energy: 9.180 (S_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: 49 Temperature: 1.350000 Total energy: -444.844830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.844830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.749024 (E_RNA) where: Base-Base interactions energy: -326.163 where: short stacking energy: -118.839 Base-Backbone interact. energy: -0.026 local terms energy: -120.559946 where: bonds (distance) C4'-P energy: -26.297 bonds (distance) P-C4' energy: -24.232 flat angles C4'-P-C4' energy: -22.568 flat angles P-C4'-P energy: -18.594 tors. eta vs tors. theta energy: -28.869 Dist. restrs. and SS energy: 1.904 (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: 50 Temperature: 0.900000 Total energy: -605.568781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.568781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.802456 (E_RNA) where: Base-Base interactions energy: -447.349 where: short stacking energy: -175.508 Base-Backbone interact. energy: -0.001 local terms energy: -158.451930 where: bonds (distance) C4'-P energy: -27.888 bonds (distance) P-C4' energy: -22.548 flat angles C4'-P-C4' energy: -35.770 flat angles P-C4'-P energy: -23.480 tors. eta vs tors. theta energy: -48.765 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: 5 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -583.880864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.880864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.166917 (E_RNA) where: Base-Base interactions energy: -421.376 where: short stacking energy: -154.467 Base-Backbone interact. energy: -0.666 local terms energy: -162.124944 where: bonds (distance) C4'-P energy: -31.724 bonds (distance) P-C4' energy: -28.006 flat angles C4'-P-C4' energy: -30.058 flat angles P-C4'-P energy: -26.255 tors. eta vs tors. theta energy: -46.081 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -587.687886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.687886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.061770 (E_RNA) where: Base-Base interactions energy: -427.335 where: short stacking energy: -158.847 Base-Backbone interact. energy: -0.004 local terms energy: -160.969839 where: bonds (distance) C4'-P energy: -26.461 bonds (distance) P-C4' energy: -32.833 flat angles C4'-P-C4' energy: -29.936 flat angles P-C4'-P energy: -22.766 tors. eta vs tors. theta energy: -48.974 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -581.943974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.943974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.407339 (E_RNA) where: Base-Base interactions energy: -434.234 where: short stacking energy: -170.441 Base-Backbone interact. energy: -0.001 local terms energy: -148.171918 where: bonds (distance) C4'-P energy: -23.858 bonds (distance) P-C4' energy: -28.664 flat angles C4'-P-C4' energy: -25.152 flat angles P-C4'-P energy: -23.482 tors. eta vs tors. theta energy: -47.016 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: 4 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -526.574832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.574832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.857542 (E_RNA) where: Base-Base interactions energy: -389.628 where: short stacking energy: -143.931 Base-Backbone interact. energy: -0.222 local terms energy: -137.007931 where: bonds (distance) C4'-P energy: -18.605 bonds (distance) P-C4' energy: -29.691 flat angles C4'-P-C4' energy: -28.943 flat angles P-C4'-P energy: -20.423 tors. eta vs tors. theta energy: -39.346 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -525.296919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.296919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.745648 (E_RNA) where: Base-Base interactions energy: -393.365 where: short stacking energy: -146.167 Base-Backbone interact. energy: 0.177 local terms energy: -132.557403 where: bonds (distance) C4'-P energy: -27.158 bonds (distance) P-C4' energy: -28.219 flat angles C4'-P-C4' energy: -20.018 flat angles P-C4'-P energy: -18.158 tors. eta vs tors. theta energy: -39.003 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: 2 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -513.723137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.723137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.400963 (E_RNA) where: Base-Base interactions energy: -384.057 where: short stacking energy: -145.168 Base-Backbone interact. energy: 1.032 local terms energy: -131.875636 where: bonds (distance) C4'-P energy: -16.766 bonds (distance) P-C4' energy: -27.729 flat angles C4'-P-C4' energy: -32.114 flat angles P-C4'-P energy: -20.384 tors. eta vs tors. theta energy: -34.882 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.499 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -503.157525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.157525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.319122 (E_RNA) where: Base-Base interactions energy: -372.868 where: short stacking energy: -128.597 Base-Backbone interact. energy: 1.175 local terms energy: -132.626436 where: bonds (distance) C4'-P energy: -19.246 bonds (distance) P-C4' energy: -24.056 flat angles C4'-P-C4' energy: -29.648 flat angles P-C4'-P energy: -18.989 tors. eta vs tors. theta energy: -40.686 Dist. restrs. and SS energy: 1.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -431.091217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.091217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.608799 (E_RNA) where: Base-Base interactions energy: -313.001 where: short stacking energy: -119.301 Base-Backbone interact. energy: 1.105 local terms energy: -122.713439 where: bonds (distance) C4'-P energy: -21.117 bonds (distance) P-C4' energy: -26.677 flat angles C4'-P-C4' energy: -23.584 flat angles P-C4'-P energy: -17.542 tors. eta vs tors. theta energy: -33.793 Dist. restrs. and SS energy: 3.518 (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: 6 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -404.583354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.583354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.995766 (E_RNA) where: Base-Base interactions energy: -306.732 where: short stacking energy: -110.767 Base-Backbone interact. energy: 0.556 local terms energy: -104.820327 where: bonds (distance) C4'-P energy: -17.018 bonds (distance) P-C4' energy: -22.747 flat angles C4'-P-C4' energy: -22.302 flat angles P-C4'-P energy: -14.504 tors. eta vs tors. theta energy: -28.250 Dist. restrs. and SS energy: 6.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -605.917318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.917318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.146074 (E_RNA) where: Base-Base interactions energy: -442.435 where: short stacking energy: -168.889 Base-Backbone interact. energy: -0.001 local terms energy: -163.710635 where: bonds (distance) C4'-P energy: -27.849 bonds (distance) P-C4' energy: -24.765 flat angles C4'-P-C4' energy: -34.614 flat angles P-C4'-P energy: -26.561 tors. eta vs tors. theta energy: -49.922 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: 5 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -581.492403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.492403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.785992 (E_RNA) where: Base-Base interactions energy: -433.005 where: short stacking energy: -154.899 Base-Backbone interact. energy: 3.808 local terms energy: -152.588686 where: bonds (distance) C4'-P energy: -26.222 bonds (distance) P-C4' energy: -25.858 flat angles C4'-P-C4' energy: -28.734 flat angles P-C4'-P energy: -25.012 tors. eta vs tors. theta energy: -46.762 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: 1 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -585.625499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.625499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.278818 (E_RNA) where: Base-Base interactions energy: -430.221 where: short stacking energy: -168.486 Base-Backbone interact. energy: 1.813 local terms energy: -157.870823 where: bonds (distance) C4'-P energy: -26.246 bonds (distance) P-C4' energy: -30.320 flat angles C4'-P-C4' energy: -32.295 flat angles P-C4'-P energy: -19.319 tors. eta vs tors. theta energy: -49.691 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -584.366263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.366263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.814741 (E_RNA) where: Base-Base interactions energy: -433.493 where: short stacking energy: -166.781 Base-Backbone interact. energy: -0.002 local terms energy: -151.320243 where: bonds (distance) C4'-P energy: -22.438 bonds (distance) P-C4' energy: -27.772 flat angles C4'-P-C4' energy: -28.767 flat angles P-C4'-P energy: -22.763 tors. eta vs tors. theta energy: -49.580 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: 4 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -531.492900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.492900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.921645 (E_RNA) where: Base-Base interactions energy: -379.249 where: short stacking energy: -136.741 Base-Backbone interact. energy: -0.076 local terms energy: -152.596833 where: bonds (distance) C4'-P energy: -30.787 bonds (distance) P-C4' energy: -29.794 flat angles C4'-P-C4' energy: -31.908 flat angles P-C4'-P energy: -20.964 tors. eta vs tors. theta energy: -39.144 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: 6, replica: 2 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -533.214285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.214285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.436022 (E_RNA) where: Base-Base interactions energy: -387.137 where: short stacking energy: -147.908 Base-Backbone interact. energy: 0.515 local terms energy: -147.995445 where: bonds (distance) C4'-P energy: -23.731 bonds (distance) P-C4' energy: -30.950 flat angles C4'-P-C4' energy: -30.907 flat angles P-C4'-P energy: -24.226 tors. eta vs tors. theta energy: -38.182 Dist. restrs. and SS energy: 1.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -506.916438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.916438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.121726 (E_RNA) where: Base-Base interactions energy: -379.591 where: short stacking energy: -141.920 Base-Backbone interact. energy: 0.363 local terms energy: -130.893676 where: bonds (distance) C4'-P energy: -19.875 bonds (distance) P-C4' energy: -25.472 flat angles C4'-P-C4' energy: -30.914 flat angles P-C4'-P energy: -16.745 tors. eta vs tors. theta energy: -37.887 Dist. restrs. and SS energy: 3.205 (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: 10 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -446.559404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.559404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.036611 (E_RNA) where: Base-Base interactions energy: -327.419 where: short stacking energy: -123.688 Base-Backbone interact. energy: 1.953 local terms energy: -126.570713 where: bonds (distance) C4'-P energy: -23.772 bonds (distance) P-C4' energy: -28.078 flat angles C4'-P-C4' energy: -29.194 flat angles P-C4'-P energy: -13.414 tors. eta vs tors. theta energy: -32.112 Dist. restrs. and SS energy: 5.477 (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: 3 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -508.267636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.267636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.728775 (E_RNA) where: Base-Base interactions energy: -378.236 where: short stacking energy: -141.328 Base-Backbone interact. energy: 1.126 local terms energy: -134.618171 where: bonds (distance) C4'-P energy: -18.872 bonds (distance) P-C4' energy: -22.651 flat angles C4'-P-C4' energy: -29.600 flat angles P-C4'-P energy: -24.943 tors. eta vs tors. theta energy: -38.552 Dist. restrs. and SS energy: 3.461 (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: 51 Temperature: 1.350000 Total energy: -387.469555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.469555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.893437 (E_RNA) where: Base-Base interactions energy: -271.474 where: short stacking energy: -108.853 Base-Backbone interact. energy: -0.047 local terms energy: -124.372112 where: bonds (distance) C4'-P energy: -28.281 bonds (distance) P-C4' energy: -26.773 flat angles C4'-P-C4' energy: -25.431 flat angles P-C4'-P energy: -14.875 tors. eta vs tors. theta energy: -29.012 Dist. restrs. and SS energy: 8.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -581.251114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.251114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.554748 (E_RNA) where: Base-Base interactions energy: -421.145 where: short stacking energy: -159.644 Base-Backbone interact. energy: -0.673 local terms energy: -159.737157 where: bonds (distance) C4'-P energy: -27.556 bonds (distance) P-C4' energy: -31.437 flat angles C4'-P-C4' energy: -32.781 flat angles P-C4'-P energy: -22.866 tors. eta vs tors. theta energy: -45.097 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -597.962962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.962962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.160058 (E_RNA) where: Base-Base interactions energy: -438.236 where: short stacking energy: -165.158 Base-Backbone interact. energy: -0.239 local terms energy: -159.685121 where: bonds (distance) C4'-P energy: -24.753 bonds (distance) P-C4' energy: -28.083 flat angles C4'-P-C4' energy: -33.993 flat angles P-C4'-P energy: -22.673 tors. eta vs tors. theta energy: -50.184 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: 9 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -591.200814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.200814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.445412 (E_RNA) where: Base-Base interactions energy: -435.621 where: short stacking energy: -164.390 Base-Backbone interact. energy: -0.002 local terms energy: -155.822518 where: bonds (distance) C4'-P energy: -26.347 bonds (distance) P-C4' energy: -20.039 flat angles C4'-P-C4' energy: -32.645 flat angles P-C4'-P energy: -26.056 tors. eta vs tors. theta energy: -50.735 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: 1 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -579.165300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.165300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.291761 (E_RNA) where: Base-Base interactions energy: -427.652 where: short stacking energy: -159.322 Base-Backbone interact. energy: -0.009 local terms energy: -151.630618 where: bonds (distance) C4'-P energy: -29.634 bonds (distance) P-C4' energy: -28.549 flat angles C4'-P-C4' energy: -24.723 flat angles P-C4'-P energy: -22.599 tors. eta vs tors. theta energy: -46.126 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: 5, replica: 2 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -533.349672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.349672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.425570 (E_RNA) where: Base-Base interactions energy: -399.961 where: short stacking energy: -149.951 Base-Backbone interact. energy: 2.677 local terms energy: -137.827002 where: bonds (distance) C4'-P energy: -21.943 bonds (distance) P-C4' energy: -26.157 flat angles C4'-P-C4' energy: -27.094 flat angles P-C4'-P energy: -23.427 tors. eta vs tors. theta energy: -39.206 Dist. restrs. and SS energy: 1.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.685 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -530.076338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.076338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.957157 (E_RNA) where: Base-Base interactions energy: -388.582 where: short stacking energy: -145.434 Base-Backbone interact. energy: 1.336 local terms energy: -143.711176 where: bonds (distance) C4'-P energy: -22.770 bonds (distance) P-C4' energy: -30.462 flat angles C4'-P-C4' energy: -28.378 flat angles P-C4'-P energy: -21.890 tors. eta vs tors. theta energy: -40.211 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -512.109256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.109256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.913298 (E_RNA) where: Base-Base interactions energy: -381.546 where: short stacking energy: -140.987 Base-Backbone interact. energy: 1.053 local terms energy: -134.419758 where: bonds (distance) C4'-P energy: -24.806 bonds (distance) P-C4' energy: -21.747 flat angles C4'-P-C4' energy: -26.311 flat angles P-C4'-P energy: -20.724 tors. eta vs tors. theta energy: -40.832 Dist. restrs. and SS energy: 2.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -446.107116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.107116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.120742 (E_RNA) where: Base-Base interactions energy: -322.802 where: short stacking energy: -119.645 Base-Backbone interact. energy: -0.011 local terms energy: -128.307344 where: bonds (distance) C4'-P energy: -22.520 bonds (distance) P-C4' energy: -29.839 flat angles C4'-P-C4' energy: -26.208 flat angles P-C4'-P energy: -16.043 tors. eta vs tors. theta energy: -33.697 Dist. restrs. and SS energy: 5.014 (S_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: 52 Temperature: 1.300000 Total energy: -481.920645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.920645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.491388 (E_RNA) where: Base-Base interactions energy: -360.141 where: short stacking energy: -126.056 Base-Backbone interact. energy: -1.812 local terms energy: -125.539000 where: bonds (distance) C4'-P energy: -25.024 bonds (distance) P-C4' energy: -19.223 flat angles C4'-P-C4' energy: -23.864 flat angles P-C4'-P energy: -19.970 tors. eta vs tors. theta energy: -37.458 Dist. restrs. and SS energy: 5.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -407.001454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.001454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.427912 (E_RNA) where: Base-Base interactions energy: -302.356 where: short stacking energy: -114.000 Base-Backbone interact. energy: 3.911 local terms energy: -113.982437 where: bonds (distance) C4'-P energy: -23.818 bonds (distance) P-C4' energy: -20.569 flat angles C4'-P-C4' energy: -24.846 flat angles P-C4'-P energy: -16.625 tors. eta vs tors. theta energy: -28.124 Dist. restrs. and SS energy: 5.426 (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: 5 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -584.941416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.941416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.230499 (E_RNA) where: Base-Base interactions energy: -423.070 where: short stacking energy: -158.365 Base-Backbone interact. energy: -0.336 local terms energy: -161.824909 where: bonds (distance) C4'-P energy: -28.321 bonds (distance) P-C4' energy: -30.794 flat angles C4'-P-C4' energy: -32.247 flat angles P-C4'-P energy: -25.882 tors. eta vs tors. theta energy: -44.581 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: 53 Temperature: 0.950000 Total energy: -605.783438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.783438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.257243 (E_RNA) where: Base-Base interactions energy: -432.246 where: short stacking energy: -167.219 Base-Backbone interact. energy: -0.000 local terms energy: -174.010550 where: bonds (distance) C4'-P energy: -30.400 bonds (distance) P-C4' energy: -33.284 flat angles C4'-P-C4' energy: -33.116 flat angles P-C4'-P energy: -26.230 tors. eta vs tors. theta energy: -50.981 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: 9 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -597.407357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.407357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.493050 (E_RNA) where: Base-Base interactions energy: -436.222 where: short stacking energy: -170.912 Base-Backbone interact. energy: -0.001 local terms energy: -161.269574 where: bonds (distance) C4'-P energy: -27.891 bonds (distance) P-C4' energy: -26.635 flat angles C4'-P-C4' energy: -30.307 flat angles P-C4'-P energy: -26.192 tors. eta vs tors. theta energy: -50.245 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -579.435144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.435144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.897314 (E_RNA) where: Base-Base interactions energy: -429.831 where: short stacking energy: -164.749 Base-Backbone interact. energy: -0.010 local terms energy: -150.056773 where: bonds (distance) C4'-P energy: -28.519 bonds (distance) P-C4' energy: -27.661 flat angles C4'-P-C4' energy: -28.504 flat angles P-C4'-P energy: -17.270 tors. eta vs tors. theta energy: -48.102 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -539.849654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.849654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.328979 (E_RNA) where: Base-Base interactions energy: -396.571 where: short stacking energy: -148.729 Base-Backbone interact. energy: -1.891 local terms energy: -142.481263 where: bonds (distance) C4'-P energy: -24.236 bonds (distance) P-C4' energy: -26.002 flat angles C4'-P-C4' energy: -27.511 flat angles P-C4'-P energy: -25.938 tors. eta vs tors. theta energy: -38.793 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.615 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -535.909421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.909421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.267856 (E_RNA) where: Base-Base interactions energy: -393.958 where: short stacking energy: -139.199 Base-Backbone interact. energy: -0.267 local terms energy: -142.043185 where: bonds (distance) C4'-P energy: -17.466 bonds (distance) P-C4' energy: -28.489 flat angles C4'-P-C4' energy: -26.388 flat angles P-C4'-P energy: -27.750 tors. eta vs tors. theta energy: -41.949 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -504.407640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.407640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.022209 (E_RNA) where: Base-Base interactions energy: -376.138 where: short stacking energy: -137.917 Base-Backbone interact. energy: -0.030 local terms energy: -129.853869 where: bonds (distance) C4'-P energy: -29.216 bonds (distance) P-C4' energy: -19.412 flat angles C4'-P-C4' energy: -27.716 flat angles P-C4'-P energy: -16.999 tors. eta vs tors. theta energy: -36.511 Dist. restrs. and SS energy: 1.615 (S_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: 53 Temperature: 1.250000 Total energy: -498.634185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.634185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.555819 (E_RNA) where: Base-Base interactions energy: -376.471 where: short stacking energy: -138.065 Base-Backbone interact. energy: -0.061 local terms energy: -124.023846 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -18.637 flat angles C4'-P-C4' energy: -28.705 flat angles P-C4'-P energy: -16.795 tors. eta vs tors. theta energy: -36.095 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: 9, replica: 10 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -422.430702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.430702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.416047 (E_RNA) where: Base-Base interactions energy: -317.612 where: short stacking energy: -116.204 Base-Backbone interact. energy: 2.965 local terms energy: -109.769954 where: bonds (distance) C4'-P energy: -15.645 bonds (distance) P-C4' energy: -19.684 flat angles C4'-P-C4' energy: -24.147 flat angles P-C4'-P energy: -19.706 tors. eta vs tors. theta energy: -30.588 Dist. restrs. and SS energy: 1.985 (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: 6 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -398.883593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.883593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.988777 (E_RNA) where: Base-Base interactions energy: -293.275 where: short stacking energy: -104.187 Base-Backbone interact. energy: -1.220 local terms energy: -110.493992 where: bonds (distance) C4'-P energy: -20.329 bonds (distance) P-C4' energy: -26.834 flat angles C4'-P-C4' energy: -26.230 flat angles P-C4'-P energy: -12.432 tors. eta vs tors. theta energy: -24.668 Dist. restrs. and SS energy: 6.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -607.750154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.750154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.037093 (E_RNA) where: Base-Base interactions energy: -441.314 where: short stacking energy: -168.688 Base-Backbone interact. energy: -0.002 local terms energy: -166.720580 where: bonds (distance) C4'-P energy: -26.111 bonds (distance) P-C4' energy: -29.537 flat angles C4'-P-C4' energy: -33.626 flat angles P-C4'-P energy: -25.508 tors. eta vs tors. theta energy: -51.938 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -585.151193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.151193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.151484 (E_RNA) where: Base-Base interactions energy: -434.835 where: short stacking energy: -163.150 Base-Backbone interact. energy: -0.328 local terms energy: -149.988489 where: bonds (distance) C4'-P energy: -20.275 bonds (distance) P-C4' energy: -27.334 flat angles C4'-P-C4' energy: -32.835 flat angles P-C4'-P energy: -23.101 tors. eta vs tors. theta energy: -46.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -580.889620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.889620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.193536 (E_RNA) where: Base-Base interactions energy: -428.552 where: short stacking energy: -163.986 Base-Backbone interact. energy: -0.412 local terms energy: -152.228904 where: bonds (distance) C4'-P energy: -23.704 bonds (distance) P-C4' energy: -20.563 flat angles C4'-P-C4' energy: -34.789 flat angles P-C4'-P energy: -24.188 tors. eta vs tors. theta energy: -48.985 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: 1 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -573.449592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.449592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.768472 (E_RNA) where: Base-Base interactions energy: -426.822 where: short stacking energy: -163.385 Base-Backbone interact. energy: -0.575 local terms energy: -147.714738 where: bonds (distance) C4'-P energy: -20.823 bonds (distance) P-C4' energy: -25.607 flat angles C4'-P-C4' energy: -30.076 flat angles P-C4'-P energy: -23.377 tors. eta vs tors. theta energy: -47.833 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.344 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -542.342765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.342765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.201645 (E_RNA) where: Base-Base interactions energy: -397.422 where: short stacking energy: -148.532 Base-Backbone interact. energy: 0.510 local terms energy: -146.290125 where: bonds (distance) C4'-P energy: -25.156 bonds (distance) P-C4' energy: -28.944 flat angles C4'-P-C4' energy: -30.088 flat angles P-C4'-P energy: -21.861 tors. eta vs tors. theta energy: -40.241 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -536.938777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.938777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.552232 (E_RNA) where: Base-Base interactions energy: -404.253 where: short stacking energy: -150.551 Base-Backbone interact. energy: -0.862 local terms energy: -133.380862 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -21.166 flat angles C4'-P-C4' energy: -28.122 flat angles P-C4'-P energy: -21.988 tors. eta vs tors. theta energy: -39.234 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.943 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -511.610668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.610668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.315816 (E_RNA) where: Base-Base interactions energy: -389.636 where: short stacking energy: -143.968 Base-Backbone interact. energy: 3.235 local terms energy: -126.914613 where: bonds (distance) C4'-P energy: -17.373 bonds (distance) P-C4' energy: -23.553 flat angles C4'-P-C4' energy: -29.930 flat angles P-C4'-P energy: -17.736 tors. eta vs tors. theta energy: -38.324 Dist. restrs. and SS energy: 1.705 (S_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: 54 Temperature: 1.250000 Total energy: -468.368389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.368389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.310397 (E_RNA) where: Base-Base interactions energy: -343.740 where: short stacking energy: -125.895 Base-Backbone interact. energy: 2.361 local terms energy: -132.932130 where: bonds (distance) C4'-P energy: -22.732 bonds (distance) P-C4' energy: -24.317 flat angles C4'-P-C4' energy: -22.750 flat angles P-C4'-P energy: -23.302 tors. eta vs tors. theta energy: -39.831 Dist. restrs. and SS energy: 5.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -429.788805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.788805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.148875 (E_RNA) where: Base-Base interactions energy: -315.129 where: short stacking energy: -119.305 Base-Backbone interact. energy: 3.995 local terms energy: -122.015120 where: bonds (distance) C4'-P energy: -29.692 bonds (distance) P-C4' energy: -22.600 flat angles C4'-P-C4' energy: -25.427 flat angles P-C4'-P energy: -14.393 tors. eta vs tors. theta energy: -29.903 Dist. restrs. and SS energy: 3.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -364.540658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.540658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.893839 (E_RNA) where: Base-Base interactions energy: -272.390 where: short stacking energy: -97.921 Base-Backbone interact. energy: 0.543 local terms energy: -104.046408 where: bonds (distance) C4'-P energy: -18.053 bonds (distance) P-C4' energy: -29.339 flat angles C4'-P-C4' energy: -24.524 flat angles P-C4'-P energy: -9.746 tors. eta vs tors. theta energy: -22.385 Dist. restrs. and SS energy: 11.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -609.396469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.396469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.473014 (E_RNA) where: Base-Base interactions energy: -444.645 where: short stacking energy: -171.377 Base-Backbone interact. energy: -0.293 local terms energy: -164.535080 where: bonds (distance) C4'-P energy: -22.825 bonds (distance) P-C4' energy: -32.458 flat angles C4'-P-C4' energy: -32.753 flat angles P-C4'-P energy: -26.294 tors. eta vs tors. theta energy: -50.206 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -593.621898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.621898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.699045 (E_RNA) where: Base-Base interactions energy: -441.504 where: short stacking energy: -169.656 Base-Backbone interact. energy: -0.006 local terms energy: -152.188957 where: bonds (distance) C4'-P energy: -22.097 bonds (distance) P-C4' energy: -24.037 flat angles C4'-P-C4' energy: -33.536 flat angles P-C4'-P energy: -23.771 tors. eta vs tors. theta energy: -48.748 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -572.631330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.631330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.706058 (E_RNA) where: Base-Base interactions energy: -416.688 where: short stacking energy: -153.698 Base-Backbone interact. energy: -0.451 local terms energy: -155.567234 where: bonds (distance) C4'-P energy: -28.105 bonds (distance) P-C4' energy: -28.276 flat angles C4'-P-C4' energy: -32.711 flat angles P-C4'-P energy: -21.413 tors. eta vs tors. theta energy: -45.062 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -577.306331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.306331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.445929 (E_RNA) where: Base-Base interactions energy: -437.541 where: short stacking energy: -167.400 Base-Backbone interact. energy: -0.001 local terms energy: -139.904318 where: bonds (distance) C4'-P energy: -19.028 bonds (distance) P-C4' energy: -20.750 flat angles C4'-P-C4' energy: -34.121 flat angles P-C4'-P energy: -16.263 tors. eta vs tors. theta energy: -49.742 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: 8 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -538.809629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.809629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.668608 (E_RNA) where: Base-Base interactions energy: -398.764 where: short stacking energy: -146.223 Base-Backbone interact. energy: 1.693 local terms energy: -142.597112 where: bonds (distance) C4'-P energy: -19.763 bonds (distance) P-C4' energy: -26.587 flat angles C4'-P-C4' energy: -32.718 flat angles P-C4'-P energy: -23.551 tors. eta vs tors. theta energy: -39.978 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -511.356260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.356260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.219689 (E_RNA) where: Base-Base interactions energy: -387.280 where: short stacking energy: -139.199 Base-Backbone interact. energy: -0.366 local terms energy: -124.573907 where: bonds (distance) C4'-P energy: -23.121 bonds (distance) P-C4' energy: -23.685 flat angles C4'-P-C4' energy: -27.051 flat angles P-C4'-P energy: -15.047 tors. eta vs tors. theta energy: -35.670 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: 55 Temperature: 1.200000 Total energy: -513.815141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.815141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.513073 (E_RNA) where: Base-Base interactions energy: -383.665 where: short stacking energy: -141.877 Base-Backbone interact. energy: 0.931 local terms energy: -131.778336 where: bonds (distance) C4'-P energy: -25.423 bonds (distance) P-C4' energy: -28.275 flat angles C4'-P-C4' energy: -24.785 flat angles P-C4'-P energy: -12.888 tors. eta vs tors. theta energy: -40.406 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: 3 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -474.453461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.453461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.144528 (E_RNA) where: Base-Base interactions energy: -361.754 where: short stacking energy: -132.145 Base-Backbone interact. energy: 0.331 local terms energy: -119.721573 where: bonds (distance) C4'-P energy: -18.490 bonds (distance) P-C4' energy: -26.799 flat angles C4'-P-C4' energy: -28.374 flat angles P-C4'-P energy: -8.001 tors. eta vs tors. theta energy: -38.059 Dist. restrs. and SS energy: 6.691 (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: 10 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -414.196153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.196153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.426229 (E_RNA) where: Base-Base interactions energy: -310.180 where: short stacking energy: -112.193 Base-Backbone interact. energy: -0.475 local terms energy: -113.770727 where: bonds (distance) C4'-P energy: -23.042 bonds (distance) P-C4' energy: -23.440 flat angles C4'-P-C4' energy: -19.041 flat angles P-C4'-P energy: -14.709 tors. eta vs tors. theta energy: -33.539 Dist. restrs. and SS energy: 10.230 (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: 55 Temperature: 1.350000 Total energy: -345.198883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.198883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.353593 (E_RNA) where: Base-Base interactions energy: -246.004 where: short stacking energy: -102.262 Base-Backbone interact. energy: -1.175 local terms energy: -105.174440 where: bonds (distance) C4'-P energy: -22.206 bonds (distance) P-C4' energy: -19.321 flat angles C4'-P-C4' energy: -24.215 flat angles P-C4'-P energy: -15.852 tors. eta vs tors. theta energy: -23.579 Dist. restrs. and SS energy: 7.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -598.825746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.825746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.974634 (E_RNA) where: Base-Base interactions energy: -434.926 where: short stacking energy: -167.722 Base-Backbone interact. energy: -0.001 local terms energy: -164.047447 where: bonds (distance) C4'-P energy: -32.053 bonds (distance) P-C4' energy: -28.396 flat angles C4'-P-C4' energy: -31.959 flat angles P-C4'-P energy: -19.904 tors. eta vs tors. theta energy: -51.734 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -606.388814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.388814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.648824 (E_RNA) where: Base-Base interactions energy: -436.178 where: short stacking energy: -170.806 Base-Backbone interact. energy: -0.137 local terms energy: -170.333754 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -34.071 flat angles C4'-P-C4' energy: -33.707 flat angles P-C4'-P energy: -27.118 tors. eta vs tors. theta energy: -50.847 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -562.044148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.044148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.330796 (E_RNA) where: Base-Base interactions energy: -413.264 where: short stacking energy: -156.753 Base-Backbone interact. energy: -0.394 local terms energy: -148.673428 where: bonds (distance) C4'-P energy: -27.331 bonds (distance) P-C4' energy: -24.327 flat angles C4'-P-C4' energy: -31.150 flat angles P-C4'-P energy: -20.536 tors. eta vs tors. theta energy: -45.329 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -583.312571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.312571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.402151 (E_RNA) where: Base-Base interactions energy: -433.597 where: short stacking energy: -168.419 Base-Backbone interact. energy: -0.447 local terms energy: -149.685274 where: bonds (distance) C4'-P energy: -24.576 bonds (distance) P-C4' energy: -24.923 flat angles C4'-P-C4' energy: -29.992 flat angles P-C4'-P energy: -21.877 tors. eta vs tors. theta energy: -48.317 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.327 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -541.931138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.931138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.701893 (E_RNA) where: Base-Base interactions energy: -400.488 where: short stacking energy: -156.152 Base-Backbone interact. energy: 1.214 local terms energy: -143.427649 where: bonds (distance) C4'-P energy: -23.598 bonds (distance) P-C4' energy: -27.107 flat angles C4'-P-C4' energy: -29.274 flat angles P-C4'-P energy: -22.452 tors. eta vs tors. theta energy: -40.997 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: 6, replica: 4 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -512.011927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.011927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.640008 (E_RNA) where: Base-Base interactions energy: -380.846 where: short stacking energy: -141.387 Base-Backbone interact. energy: 0.478 local terms energy: -134.272804 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -23.491 flat angles C4'-P-C4' energy: -27.816 flat angles P-C4'-P energy: -21.806 tors. eta vs tors. theta energy: -37.286 Dist. restrs. and SS energy: 2.628 (S_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: 56 Temperature: 1.200000 Total energy: -477.697666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.697666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.439933 (E_RNA) where: Base-Base interactions energy: -356.122 where: short stacking energy: -133.400 Base-Backbone interact. energy: 2.554 local terms energy: -126.871241 where: bonds (distance) C4'-P energy: -24.863 bonds (distance) P-C4' energy: -23.890 flat angles C4'-P-C4' energy: -28.066 flat angles P-C4'-P energy: -17.135 tors. eta vs tors. theta energy: -32.917 Dist. restrs. and SS energy: 2.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -534.730737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.730737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.103420 (E_RNA) where: Base-Base interactions energy: -398.429 where: short stacking energy: -150.582 Base-Backbone interact. energy: -0.202 local terms energy: -136.575607 where: bonds (distance) C4'-P energy: -13.084 bonds (distance) P-C4' energy: -27.645 flat angles C4'-P-C4' energy: -33.144 flat angles P-C4'-P energy: -19.993 tors. eta vs tors. theta energy: -42.710 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -417.807702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.807702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.201111 (E_RNA) where: Base-Base interactions energy: -308.608 where: short stacking energy: -113.551 Base-Backbone interact. energy: 1.111 local terms energy: -116.704044 where: bonds (distance) C4'-P energy: -17.166 bonds (distance) P-C4' energy: -31.504 flat angles C4'-P-C4' energy: -27.221 flat angles P-C4'-P energy: -14.156 tors. eta vs tors. theta energy: -26.657 Dist. restrs. and SS energy: 6.393 (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: 6 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -353.245053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.245053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.163379 (E_RNA) where: Base-Base interactions energy: -263.282 where: short stacking energy: -97.118 Base-Backbone interact. energy: 0.367 local terms energy: -100.247915 where: bonds (distance) C4'-P energy: -23.012 bonds (distance) P-C4' energy: -21.188 flat angles C4'-P-C4' energy: -16.049 flat angles P-C4'-P energy: -14.219 tors. eta vs tors. theta energy: -25.781 Dist. restrs. and SS energy: 9.918 (S_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: 57 Temperature: 0.900000 Total energy: -604.876023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.876023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.210492 (E_RNA) where: Base-Base interactions energy: -441.909 where: short stacking energy: -168.504 Base-Backbone interact. energy: -0.000 local terms energy: -163.301356 where: bonds (distance) C4'-P energy: -29.899 bonds (distance) P-C4' energy: -26.382 flat angles C4'-P-C4' energy: -33.125 flat angles P-C4'-P energy: -23.729 tors. eta vs tors. theta energy: -50.167 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: 2, replica: 7 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -606.742158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.742158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.208912 (E_RNA) where: Base-Base interactions energy: -438.782 where: short stacking energy: -168.413 Base-Backbone interact. energy: -0.239 local terms energy: -168.188350 where: bonds (distance) C4'-P energy: -29.456 bonds (distance) P-C4' energy: -25.146 flat angles C4'-P-C4' energy: -36.366 flat angles P-C4'-P energy: -24.853 tors. eta vs tors. theta energy: -52.366 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -570.054630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.054630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.396441 (E_RNA) where: Base-Base interactions energy: -407.497 where: short stacking energy: -152.827 Base-Backbone interact. energy: -0.459 local terms energy: -162.440360 where: bonds (distance) C4'-P energy: -29.655 bonds (distance) P-C4' energy: -30.343 flat angles C4'-P-C4' energy: -33.077 flat angles P-C4'-P energy: -22.718 tors. eta vs tors. theta energy: -46.647 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: 1 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -573.855723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.855723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.494441 (E_RNA) where: Base-Base interactions energy: -424.203 where: short stacking energy: -163.395 Base-Backbone interact. energy: -0.003 local terms energy: -151.414976 where: bonds (distance) C4'-P energy: -24.501 bonds (distance) P-C4' energy: -23.008 flat angles C4'-P-C4' energy: -34.052 flat angles P-C4'-P energy: -21.340 tors. eta vs tors. theta energy: -48.513 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.126 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -533.914260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.914260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.991729 (E_RNA) where: Base-Base interactions energy: -402.853 where: short stacking energy: -152.239 Base-Backbone interact. energy: -1.093 local terms energy: -131.045187 where: bonds (distance) C4'-P energy: -21.183 bonds (distance) P-C4' energy: -22.059 flat angles C4'-P-C4' energy: -28.506 flat angles P-C4'-P energy: -18.096 tors. eta vs tors. theta energy: -41.202 Dist. restrs. and SS energy: 1.077 (S_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: 57 Temperature: 1.150000 Total energy: -491.172923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.172923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.615233 (E_RNA) where: Base-Base interactions energy: -362.787 where: short stacking energy: -125.735 Base-Backbone interact. energy: 0.865 local terms energy: -132.693005 where: bonds (distance) C4'-P energy: -27.699 bonds (distance) P-C4' energy: -19.759 flat angles C4'-P-C4' energy: -27.454 flat angles P-C4'-P energy: -22.962 tors. eta vs tors. theta energy: -34.819 Dist. restrs. and SS energy: 3.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -498.665162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.665162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.435092 (E_RNA) where: Base-Base interactions energy: -354.669 where: short stacking energy: -135.168 Base-Backbone interact. energy: -0.230 local terms energy: -147.536109 where: bonds (distance) C4'-P energy: -27.199 bonds (distance) P-C4' energy: -30.972 flat angles C4'-P-C4' energy: -31.405 flat angles P-C4'-P energy: -24.497 tors. eta vs tors. theta energy: -33.463 Dist. restrs. and SS energy: 3.770 (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: 2 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -511.824961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.824961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.992057 (E_RNA) where: Base-Base interactions energy: -387.476 where: short stacking energy: -150.864 Base-Backbone interact. energy: 3.427 local terms energy: -133.342679 where: bonds (distance) C4'-P energy: -21.830 bonds (distance) P-C4' energy: -13.949 flat angles C4'-P-C4' energy: -32.656 flat angles P-C4'-P energy: -23.143 tors. eta vs tors. theta energy: -41.764 Dist. restrs. and SS energy: 2.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.399 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -445.094390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.094390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.683737 (E_RNA) where: Base-Base interactions energy: -325.496 where: short stacking energy: -116.713 Base-Backbone interact. energy: -0.565 local terms energy: -120.622694 where: bonds (distance) C4'-P energy: -19.558 bonds (distance) P-C4' energy: -23.192 flat angles C4'-P-C4' energy: -26.367 flat angles P-C4'-P energy: -20.513 tors. eta vs tors. theta energy: -30.992 Dist. restrs. and SS energy: 1.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -380.267166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.267166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.047337 (E_RNA) where: Base-Base interactions energy: -291.296 where: short stacking energy: -104.490 Base-Backbone interact. energy: -0.766 local terms energy: -96.985117 where: bonds (distance) C4'-P energy: -25.147 bonds (distance) P-C4' energy: -21.352 flat angles C4'-P-C4' energy: -17.659 flat angles P-C4'-P energy: -9.469 tors. eta vs tors. theta energy: -23.358 Dist. restrs. and SS energy: 8.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -602.890504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.890504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.997637 (E_RNA) where: Base-Base interactions energy: -435.687 where: short stacking energy: -168.948 Base-Backbone interact. energy: -0.280 local terms energy: -167.030986 where: bonds (distance) C4'-P energy: -30.079 bonds (distance) P-C4' energy: -30.104 flat angles C4'-P-C4' energy: -33.326 flat angles P-C4'-P energy: -22.963 tors. eta vs tors. theta energy: -50.559 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -595.429563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.429563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.005195 (E_RNA) where: Base-Base interactions energy: -438.330 where: short stacking energy: -170.735 Base-Backbone interact. energy: -0.000 local terms energy: -157.674657 where: bonds (distance) C4'-P energy: -25.728 bonds (distance) P-C4' energy: -23.538 flat angles C4'-P-C4' energy: -31.031 flat angles P-C4'-P energy: -29.032 tors. eta vs tors. theta energy: -48.345 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -579.892186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.892186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.524199 (E_RNA) where: Base-Base interactions energy: -427.506 where: short stacking energy: -163.202 Base-Backbone interact. energy: -0.008 local terms energy: -153.240068 where: bonds (distance) C4'-P energy: -26.268 bonds (distance) P-C4' energy: -20.922 flat angles C4'-P-C4' energy: -31.996 flat angles P-C4'-P energy: -23.270 tors. eta vs tors. theta energy: -50.784 Dist. restrs. and SS energy: 0.632 (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: 58 Temperature: 1.050000 Total energy: -559.626332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.626332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.845959 (E_RNA) where: Base-Base interactions energy: -408.960 where: short stacking energy: -155.485 Base-Backbone interact. energy: -0.354 local terms energy: -150.531994 where: bonds (distance) C4'-P energy: -26.799 bonds (distance) P-C4' energy: -25.463 flat angles C4'-P-C4' energy: -30.535 flat angles P-C4'-P energy: -23.020 tors. eta vs tors. theta energy: -44.715 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: 5, replica: 8 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -531.753969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.753969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.368656 (E_RNA) where: Base-Base interactions energy: -394.198 where: short stacking energy: -149.248 Base-Backbone interact. energy: -0.291 local terms energy: -137.879725 where: bonds (distance) C4'-P energy: -26.546 bonds (distance) P-C4' energy: -26.124 flat angles C4'-P-C4' energy: -28.292 flat angles P-C4'-P energy: -20.566 tors. eta vs tors. theta energy: -36.351 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: 3 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -497.753447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.753447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.018360 (E_RNA) where: Base-Base interactions energy: -373.998 where: short stacking energy: -143.760 Base-Backbone interact. energy: -0.325 local terms energy: -126.695672 where: bonds (distance) C4'-P energy: -21.299 bonds (distance) P-C4' energy: -21.237 flat angles C4'-P-C4' energy: -28.490 flat angles P-C4'-P energy: -20.147 tors. eta vs tors. theta energy: -35.522 Dist. restrs. and SS energy: 3.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -514.416127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.416127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.583381 (E_RNA) where: Base-Base interactions energy: -392.440 where: short stacking energy: -144.714 Base-Backbone interact. energy: -1.042 local terms energy: -126.845746 where: bonds (distance) C4'-P energy: -15.110 bonds (distance) P-C4' energy: -22.650 flat angles C4'-P-C4' energy: -29.901 flat angles P-C4'-P energy: -19.909 tors. eta vs tors. theta energy: -39.276 Dist. restrs. and SS energy: 3.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.745 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -498.046621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.046621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.344127 (E_RNA) where: Base-Base interactions energy: -378.036 where: short stacking energy: -130.893 Base-Backbone interact. energy: 0.628 local terms energy: -120.935794 where: bonds (distance) C4'-P energy: -20.009 bonds (distance) P-C4' energy: -17.395 flat angles C4'-P-C4' energy: -28.429 flat angles P-C4'-P energy: -17.140 tors. eta vs tors. theta energy: -37.963 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -442.653758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.653758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.156669 (E_RNA) where: Base-Base interactions energy: -342.103 where: short stacking energy: -120.547 Base-Backbone interact. energy: 2.115 local terms energy: -111.167947 where: bonds (distance) C4'-P energy: -19.620 bonds (distance) P-C4' energy: -22.606 flat angles C4'-P-C4' energy: -23.470 flat angles P-C4'-P energy: -14.707 tors. eta vs tors. theta energy: -30.765 Dist. restrs. and SS energy: 8.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -377.399511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.399511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.970398 (E_RNA) where: Base-Base interactions energy: -269.561 where: short stacking energy: -94.837 Base-Backbone interact. energy: -0.119 local terms energy: -118.290134 where: bonds (distance) C4'-P energy: -27.323 bonds (distance) P-C4' energy: -28.672 flat angles C4'-P-C4' energy: -21.732 flat angles P-C4'-P energy: -14.373 tors. eta vs tors. theta energy: -26.190 Dist. restrs. and SS energy: 10.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -604.187900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.187900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.259659 (E_RNA) where: Base-Base interactions energy: -439.184 where: short stacking energy: -168.183 Base-Backbone interact. energy: -0.003 local terms energy: -165.073328 where: bonds (distance) C4'-P energy: -29.854 bonds (distance) P-C4' energy: -22.763 flat angles C4'-P-C4' energy: -33.218 flat angles P-C4'-P energy: -25.253 tors. eta vs tors. theta energy: -53.985 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -607.212292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.212292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.463347 (E_RNA) where: Base-Base interactions energy: -446.595 where: short stacking energy: -175.048 Base-Backbone interact. energy: -0.002 local terms energy: -160.866804 where: bonds (distance) C4'-P energy: -23.634 bonds (distance) P-C4' energy: -27.846 flat angles C4'-P-C4' energy: -32.219 flat angles P-C4'-P energy: -25.807 tors. eta vs tors. theta energy: -51.361 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -585.160465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.160465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.274679 (E_RNA) where: Base-Base interactions energy: -422.812 where: short stacking energy: -163.461 Base-Backbone interact. energy: -0.000 local terms energy: -162.462113 where: bonds (distance) C4'-P energy: -25.747 bonds (distance) P-C4' energy: -30.828 flat angles C4'-P-C4' energy: -32.248 flat angles P-C4'-P energy: -24.790 tors. eta vs tors. theta energy: -48.849 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: 5 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -572.347375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.347375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.482774 (E_RNA) where: Base-Base interactions energy: -415.193 where: short stacking energy: -152.451 Base-Backbone interact. energy: -0.223 local terms energy: -157.066421 where: bonds (distance) C4'-P energy: -27.377 bonds (distance) P-C4' energy: -33.541 flat angles C4'-P-C4' energy: -28.887 flat angles P-C4'-P energy: -21.812 tors. eta vs tors. theta energy: -45.448 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -533.235069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.235069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.289026 (E_RNA) where: Base-Base interactions energy: -390.741 where: short stacking energy: -140.636 Base-Backbone interact. energy: 0.033 local terms energy: -144.581216 where: bonds (distance) C4'-P energy: -28.819 bonds (distance) P-C4' energy: -28.606 flat angles C4'-P-C4' energy: -29.601 flat angles P-C4'-P energy: -20.806 tors. eta vs tors. theta energy: -36.749 Dist. restrs. and SS energy: 2.054 (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: 2 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -523.020563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.020563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.040297 (E_RNA) where: Base-Base interactions energy: -376.211 where: short stacking energy: -146.813 Base-Backbone interact. energy: 0.185 local terms energy: -148.013678 where: bonds (distance) C4'-P energy: -27.262 bonds (distance) P-C4' energy: -24.068 flat angles C4'-P-C4' energy: -33.099 flat angles P-C4'-P energy: -25.625 tors. eta vs tors. theta energy: -37.961 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: 7, replica: 3 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -489.636532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.636532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.741995 (E_RNA) where: Base-Base interactions energy: -365.597 where: short stacking energy: -136.568 Base-Backbone interact. energy: 1.801 local terms energy: -127.945825 where: bonds (distance) C4'-P energy: -22.878 bonds (distance) P-C4' energy: -23.545 flat angles C4'-P-C4' energy: -26.930 flat angles P-C4'-P energy: -18.869 tors. eta vs tors. theta energy: -35.724 Dist. restrs. and SS energy: 2.105 (S_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: 59 Temperature: 1.250000 Total energy: -502.018204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.018204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.600240 (E_RNA) where: Base-Base interactions energy: -378.584 where: short stacking energy: -143.576 Base-Backbone interact. energy: -1.038 local terms energy: -122.977752 where: bonds (distance) C4'-P energy: -19.935 bonds (distance) P-C4' energy: -19.955 flat angles C4'-P-C4' energy: -25.801 flat angles P-C4'-P energy: -19.293 tors. eta vs tors. theta energy: -37.995 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -437.492364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.492364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.032922 (E_RNA) where: Base-Base interactions energy: -321.577 where: short stacking energy: -110.829 Base-Backbone interact. energy: -0.953 local terms energy: -117.502558 where: bonds (distance) C4'-P energy: -22.872 bonds (distance) P-C4' energy: -29.984 flat angles C4'-P-C4' energy: -25.290 flat angles P-C4'-P energy: -14.294 tors. eta vs tors. theta energy: -25.063 Dist. restrs. and SS energy: 2.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -362.817868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.817868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.510377 (E_RNA) where: Base-Base interactions energy: -272.373 where: short stacking energy: -108.727 Base-Backbone interact. energy: -0.653 local terms energy: -102.483934 where: bonds (distance) C4'-P energy: -19.619 bonds (distance) P-C4' energy: -18.138 flat angles C4'-P-C4' energy: -26.690 flat angles P-C4'-P energy: -12.469 tors. eta vs tors. theta energy: -25.569 Dist. restrs. and SS energy: 12.693 (S_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: 60 Temperature: 0.900000 Total energy: -605.831180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.831180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.045684 (E_RNA) where: Base-Base interactions energy: -440.097 where: short stacking energy: -169.382 Base-Backbone interact. energy: -0.001 local terms energy: -165.947472 where: bonds (distance) C4'-P energy: -25.787 bonds (distance) P-C4' energy: -32.030 flat angles C4'-P-C4' energy: -33.548 flat angles P-C4'-P energy: -25.164 tors. eta vs tors. theta energy: -49.419 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: 7 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -588.983387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.983387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.433302 (E_RNA) where: Base-Base interactions energy: -430.817 where: short stacking energy: -164.589 Base-Backbone interact. energy: -0.012 local terms energy: -158.604072 where: bonds (distance) C4'-P energy: -29.179 bonds (distance) P-C4' energy: -27.627 flat angles C4'-P-C4' energy: -32.427 flat angles P-C4'-P energy: -19.314 tors. eta vs tors. theta energy: -50.057 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -589.033974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.033974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.387749 (E_RNA) where: Base-Base interactions energy: -432.206 where: short stacking energy: -164.430 Base-Backbone interact. energy: -0.001 local terms energy: -157.180628 where: bonds (distance) C4'-P energy: -21.719 bonds (distance) P-C4' energy: -28.395 flat angles C4'-P-C4' energy: -34.426 flat angles P-C4'-P energy: -23.123 tors. eta vs tors. theta energy: -49.517 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -569.325525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.325525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.406723 (E_RNA) where: Base-Base interactions energy: -419.818 where: short stacking energy: -160.126 Base-Backbone interact. energy: -0.274 local terms energy: -149.315210 where: bonds (distance) C4'-P energy: -27.337 bonds (distance) P-C4' energy: -23.575 flat angles C4'-P-C4' energy: -31.512 flat angles P-C4'-P energy: -22.029 tors. eta vs tors. theta energy: -44.862 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: 5, replica: 2 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -534.212899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.212899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.258474 (E_RNA) where: Base-Base interactions energy: -391.930 where: short stacking energy: -144.117 Base-Backbone interact. energy: -0.988 local terms energy: -142.341280 where: bonds (distance) C4'-P energy: -24.378 bonds (distance) P-C4' energy: -28.339 flat angles C4'-P-C4' energy: -30.583 flat angles P-C4'-P energy: -22.258 tors. eta vs tors. theta energy: -36.782 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -518.556482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.556482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.666667 (E_RNA) where: Base-Base interactions energy: -383.193 where: short stacking energy: -139.834 Base-Backbone interact. energy: -0.219 local terms energy: -137.254283 where: bonds (distance) C4'-P energy: -20.790 bonds (distance) P-C4' energy: -23.497 flat angles C4'-P-C4' energy: -33.766 flat angles P-C4'-P energy: -22.285 tors. eta vs tors. theta energy: -36.916 Dist. restrs. and SS energy: 2.110 (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: 4 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -515.391631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.391631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.352144 (E_RNA) where: Base-Base interactions energy: -377.531 where: short stacking energy: -141.172 Base-Backbone interact. energy: 0.162 local terms energy: -138.983599 where: bonds (distance) C4'-P energy: -21.353 bonds (distance) P-C4' energy: -27.684 flat angles C4'-P-C4' energy: -25.919 flat angles P-C4'-P energy: -23.764 tors. eta vs tors. theta energy: -40.263 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -484.704017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.704017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.603402 (E_RNA) where: Base-Base interactions energy: -360.484 where: short stacking energy: -133.077 Base-Backbone interact. energy: -1.181 local terms energy: -124.938948 where: bonds (distance) C4'-P energy: -17.705 bonds (distance) P-C4' energy: -29.286 flat angles C4'-P-C4' energy: -22.933 flat angles P-C4'-P energy: -19.825 tors. eta vs tors. theta energy: -35.190 Dist. restrs. and SS energy: 1.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -399.660786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.660786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.363768 (E_RNA) where: Base-Base interactions energy: -300.790 where: short stacking energy: -122.087 Base-Backbone interact. energy: 1.008 local terms energy: -109.581457 where: bonds (distance) C4'-P energy: -19.308 bonds (distance) P-C4' energy: -19.350 flat angles C4'-P-C4' energy: -27.032 flat angles P-C4'-P energy: -12.170 tors. eta vs tors. theta energy: -31.722 Dist. restrs. and SS energy: 9.703 (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: 10 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -417.209511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.209511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.915708 (E_RNA) where: Base-Base interactions energy: -313.316 where: short stacking energy: -117.639 Base-Backbone interact. energy: 0.796 local terms energy: -111.396106 where: bonds (distance) C4'-P energy: -25.689 bonds (distance) P-C4' energy: -20.072 flat angles C4'-P-C4' energy: -25.168 flat angles P-C4'-P energy: -13.992 tors. eta vs tors. theta energy: -26.474 Dist. restrs. and SS energy: 6.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -601.854324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.854324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.030279 (E_RNA) where: Base-Base interactions energy: -439.372 where: short stacking energy: -168.528 Base-Backbone interact. energy: -0.010 local terms energy: -162.648465 where: bonds (distance) C4'-P energy: -30.020 bonds (distance) P-C4' energy: -30.232 flat angles C4'-P-C4' energy: -30.718 flat angles P-C4'-P energy: -20.648 tors. eta vs tors. theta energy: -51.030 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: 1 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -593.995120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.995120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.180997 (E_RNA) where: Base-Base interactions energy: -430.363 where: short stacking energy: -164.143 Base-Backbone interact. energy: -0.002 local terms energy: -163.950502 where: bonds (distance) C4'-P energy: -28.623 bonds (distance) P-C4' energy: -32.747 flat angles C4'-P-C4' energy: -27.936 flat angles P-C4'-P energy: -26.946 tors. eta vs tors. theta energy: -47.698 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -582.895415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.895415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.202417 (E_RNA) where: Base-Base interactions energy: -429.064 where: short stacking energy: -163.327 Base-Backbone interact. energy: -0.043 local terms energy: -154.095305 where: bonds (distance) C4'-P energy: -27.530 bonds (distance) P-C4' energy: -25.214 flat angles C4'-P-C4' energy: -30.074 flat angles P-C4'-P energy: -23.750 tors. eta vs tors. theta energy: -47.526 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: 5 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -563.548004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.548004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.033561 (E_RNA) where: Base-Base interactions energy: -411.736 where: short stacking energy: -159.002 Base-Backbone interact. energy: 0.036 local terms energy: -152.333411 where: bonds (distance) C4'-P energy: -26.532 bonds (distance) P-C4' energy: -25.624 flat angles C4'-P-C4' energy: -28.014 flat angles P-C4'-P energy: -26.464 tors. eta vs tors. theta energy: -45.699 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -533.615796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.615796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.213103 (E_RNA) where: Base-Base interactions energy: -394.130 where: short stacking energy: -145.045 Base-Backbone interact. energy: -1.816 local terms energy: -138.341615 where: bonds (distance) C4'-P energy: -22.442 bonds (distance) P-C4' energy: -25.772 flat angles C4'-P-C4' energy: -30.714 flat angles P-C4'-P energy: -19.468 tors. eta vs tors. theta energy: -39.946 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -528.386767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.386767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.657009 (E_RNA) where: Base-Base interactions energy: -396.558 where: short stacking energy: -147.098 Base-Backbone interact. energy: -0.523 local terms energy: -132.576866 where: bonds (distance) C4'-P energy: -15.958 bonds (distance) P-C4' energy: -27.814 flat angles C4'-P-C4' energy: -29.386 flat angles P-C4'-P energy: -15.733 tors. eta vs tors. theta energy: -43.686 Dist. restrs. and SS energy: 1.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -514.076163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.076163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.656501 (E_RNA) where: Base-Base interactions energy: -378.153 where: short stacking energy: -132.010 Base-Backbone interact. energy: 1.279 local terms energy: -138.781726 where: bonds (distance) C4'-P energy: -29.150 bonds (distance) P-C4' energy: -26.183 flat angles C4'-P-C4' energy: -25.153 flat angles P-C4'-P energy: -20.648 tors. eta vs tors. theta energy: -37.648 Dist. restrs. and SS energy: 1.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -501.221361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.221361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.138469 (E_RNA) where: Base-Base interactions energy: -364.039 where: short stacking energy: -135.889 Base-Backbone interact. energy: -1.209 local terms energy: -138.890715 where: bonds (distance) C4'-P energy: -21.640 bonds (distance) P-C4' energy: -25.314 flat angles C4'-P-C4' energy: -30.983 flat angles P-C4'-P energy: -18.719 tors. eta vs tors. theta energy: -42.235 Dist. restrs. and SS energy: 2.917 (S_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: -370.754270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.754270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.227192 (E_RNA) where: Base-Base interactions energy: -268.411 where: short stacking energy: -114.379 Base-Backbone interact. energy: -0.324 local terms energy: -115.492947 where: bonds (distance) C4'-P energy: -25.010 bonds (distance) P-C4' energy: -23.487 flat angles C4'-P-C4' energy: -27.956 flat angles P-C4'-P energy: -12.363 tors. eta vs tors. theta energy: -26.677 Dist. restrs. and SS energy: 13.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -416.350460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.350460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.036489 (E_RNA) where: Base-Base interactions energy: -302.211 where: short stacking energy: -104.895 Base-Backbone interact. energy: 1.779 local terms energy: -121.604321 where: bonds (distance) C4'-P energy: -27.930 bonds (distance) P-C4' energy: -23.267 flat angles C4'-P-C4' energy: -25.798 flat angles P-C4'-P energy: -16.036 tors. eta vs tors. theta energy: -28.573 Dist. restrs. and SS energy: 5.686 (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: 1 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -604.341524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.341524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.621818 (E_RNA) where: Base-Base interactions energy: -437.251 where: short stacking energy: -171.997 Base-Backbone interact. energy: -0.016 local terms energy: -167.354765 where: bonds (distance) C4'-P energy: -30.611 bonds (distance) P-C4' energy: -31.250 flat angles C4'-P-C4' energy: -31.164 flat angles P-C4'-P energy: -24.243 tors. eta vs tors. theta energy: -50.088 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: 9 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -592.632971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.632971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.257172 (E_RNA) where: Base-Base interactions energy: -432.879 where: short stacking energy: -167.168 Base-Backbone interact. energy: -0.085 local terms energy: -160.292636 where: bonds (distance) C4'-P energy: -29.289 bonds (distance) P-C4' energy: -29.649 flat angles C4'-P-C4' energy: -33.199 flat angles P-C4'-P energy: -19.618 tors. eta vs tors. theta energy: -48.538 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -577.308256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.308256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.687842 (E_RNA) where: Base-Base interactions energy: -424.669 where: short stacking energy: -156.728 Base-Backbone interact. energy: 0.611 local terms energy: -155.855794 where: bonds (distance) C4'-P energy: -23.131 bonds (distance) P-C4' energy: -32.726 flat angles C4'-P-C4' energy: -31.139 flat angles P-C4'-P energy: -24.528 tors. eta vs tors. theta energy: -44.332 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.225 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -588.019420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.019420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.145780 (E_RNA) where: Base-Base interactions energy: -431.947 where: short stacking energy: -166.576 Base-Backbone interact. energy: 0.265 local terms energy: -156.464182 where: bonds (distance) C4'-P energy: -24.713 bonds (distance) P-C4' energy: -31.942 flat angles C4'-P-C4' energy: -26.335 flat angles P-C4'-P energy: -26.118 tors. eta vs tors. theta energy: -47.357 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -531.832406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.832406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.994679 (E_RNA) where: Base-Base interactions energy: -389.700 where: short stacking energy: -143.897 Base-Backbone interact. energy: 0.487 local terms energy: -143.782027 where: bonds (distance) C4'-P energy: -26.992 bonds (distance) P-C4' energy: -28.882 flat angles C4'-P-C4' energy: -26.180 flat angles P-C4'-P energy: -19.758 tors. eta vs tors. theta energy: -41.970 Dist. restrs. and SS energy: 1.162 (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: 2 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -527.463015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.463015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.308280 (E_RNA) where: Base-Base interactions energy: -393.726 where: short stacking energy: -146.445 Base-Backbone interact. energy: 2.074 local terms energy: -137.088322 where: bonds (distance) C4'-P energy: -19.382 bonds (distance) P-C4' energy: -23.281 flat angles C4'-P-C4' energy: -30.926 flat angles P-C4'-P energy: -21.081 tors. eta vs tors. theta energy: -42.418 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.432 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -519.345354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.345354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.600497 (E_RNA) where: Base-Base interactions energy: -387.842 where: short stacking energy: -142.154 Base-Backbone interact. energy: 1.739 local terms energy: -136.498051 where: bonds (distance) C4'-P energy: -25.574 bonds (distance) P-C4' energy: -25.802 flat angles C4'-P-C4' energy: -24.524 flat angles P-C4'-P energy: -20.944 tors. eta vs tors. theta energy: -39.654 Dist. restrs. and SS energy: 3.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -502.586338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.586338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.913587 (E_RNA) where: Base-Base interactions energy: -373.162 where: short stacking energy: -134.659 Base-Backbone interact. energy: -0.992 local terms energy: -130.759679 where: bonds (distance) C4'-P energy: -26.214 bonds (distance) P-C4' energy: -20.139 flat angles C4'-P-C4' energy: -26.646 flat angles P-C4'-P energy: -21.154 tors. eta vs tors. theta energy: -36.606 Dist. restrs. and SS energy: 2.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -421.869200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.869200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.230987 (E_RNA) where: Base-Base interactions energy: -327.221 where: short stacking energy: -119.831 Base-Backbone interact. energy: 2.276 local terms energy: -105.285235 where: bonds (distance) C4'-P energy: -19.288 bonds (distance) P-C4' energy: -18.514 flat angles C4'-P-C4' energy: -19.694 flat angles P-C4'-P energy: -17.315 tors. eta vs tors. theta energy: -30.474 Dist. restrs. and SS energy: 8.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -368.921921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.921921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.629986 (E_RNA) where: Base-Base interactions energy: -268.101 where: short stacking energy: -106.744 Base-Backbone interact. energy: -1.829 local terms energy: -112.700413 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -23.458 flat angles C4'-P-C4' energy: -25.301 flat angles P-C4'-P energy: -13.783 tors. eta vs tors. theta energy: -26.781 Dist. restrs. and SS energy: 13.708 (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: 1 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -603.018153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.018153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.342935 (E_RNA) where: Base-Base interactions energy: -436.357 where: short stacking energy: -168.509 Base-Backbone interact. energy: -0.122 local terms energy: -166.864176 where: bonds (distance) C4'-P energy: -28.511 bonds (distance) P-C4' energy: -32.196 flat angles C4'-P-C4' energy: -32.458 flat angles P-C4'-P energy: -25.775 tors. eta vs tors. theta energy: -47.924 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -579.459263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.459263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.902156 (E_RNA) where: Base-Base interactions energy: -419.039 where: short stacking energy: -154.333 Base-Backbone interact. energy: -0.828 local terms energy: -160.035201 where: bonds (distance) C4'-P energy: -24.329 bonds (distance) P-C4' energy: -32.465 flat angles C4'-P-C4' energy: -29.921 flat angles P-C4'-P energy: -28.364 tors. eta vs tors. theta energy: -44.956 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -581.078515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.078515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.701149 (E_RNA) where: Base-Base interactions energy: -430.261 where: short stacking energy: -164.617 Base-Backbone interact. energy: -0.003 local terms energy: -151.437015 where: bonds (distance) C4'-P energy: -22.767 bonds (distance) P-C4' energy: -23.283 flat angles C4'-P-C4' energy: -32.080 flat angles P-C4'-P energy: -22.473 tors. eta vs tors. theta energy: -50.833 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -591.765180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.765180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.309641 (E_RNA) where: Base-Base interactions energy: -433.135 where: short stacking energy: -163.963 Base-Backbone interact. energy: -0.005 local terms energy: -159.169038 where: bonds (distance) C4'-P energy: -22.993 bonds (distance) P-C4' energy: -27.256 flat angles C4'-P-C4' energy: -30.066 flat angles P-C4'-P energy: -27.269 tors. eta vs tors. theta energy: -51.584 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: 5, replica: 4 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -540.692507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.692507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.699908 (E_RNA) where: Base-Base interactions energy: -400.807 where: short stacking energy: -152.960 Base-Backbone interact. energy: 0.018 local terms energy: -140.910847 where: bonds (distance) C4'-P energy: -21.415 bonds (distance) P-C4' energy: -24.877 flat angles C4'-P-C4' energy: -33.613 flat angles P-C4'-P energy: -21.653 tors. eta vs tors. theta energy: -39.353 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -518.056981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.056981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.841467 (E_RNA) where: Base-Base interactions energy: -384.200 where: short stacking energy: -144.139 Base-Backbone interact. energy: -0.165 local terms energy: -137.086564 where: bonds (distance) C4'-P energy: -26.218 bonds (distance) P-C4' energy: -19.396 flat angles C4'-P-C4' energy: -32.172 flat angles P-C4'-P energy: -17.562 tors. eta vs tors. theta energy: -41.739 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.610 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -524.347935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.347935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.493806 (E_RNA) where: Base-Base interactions energy: -395.798 where: short stacking energy: -150.748 Base-Backbone interact. energy: 0.891 local terms energy: -130.586350 where: bonds (distance) C4'-P energy: -14.629 bonds (distance) P-C4' energy: -25.372 flat angles C4'-P-C4' energy: -31.580 flat angles P-C4'-P energy: -20.114 tors. eta vs tors. theta energy: -38.891 Dist. restrs. and SS energy: 1.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -500.688821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.688821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.799428 (E_RNA) where: Base-Base interactions energy: -370.170 where: short stacking energy: -138.996 Base-Backbone interact. energy: -1.485 local terms energy: -131.144336 where: bonds (distance) C4'-P energy: -28.826 bonds (distance) P-C4' energy: -21.784 flat angles C4'-P-C4' energy: -23.407 flat angles P-C4'-P energy: -18.881 tors. eta vs tors. theta energy: -38.247 Dist. restrs. and SS energy: 2.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -420.769980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.769980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.815997 (E_RNA) where: Base-Base interactions energy: -311.397 where: short stacking energy: -117.138 Base-Backbone interact. energy: -1.158 local terms energy: -114.261207 where: bonds (distance) C4'-P energy: -22.132 bonds (distance) P-C4' energy: -24.245 flat angles C4'-P-C4' energy: -17.921 flat angles P-C4'-P energy: -21.103 tors. eta vs tors. theta energy: -28.860 Dist. restrs. and SS energy: 6.046 (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: 6 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -378.261265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.261265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.392156 (E_RNA) where: Base-Base interactions energy: -272.162 where: short stacking energy: -96.582 Base-Backbone interact. energy: -0.102 local terms energy: -119.128735 where: bonds (distance) C4'-P energy: -27.943 bonds (distance) P-C4' energy: -24.245 flat angles C4'-P-C4' energy: -22.456 flat angles P-C4'-P energy: -17.244 tors. eta vs tors. theta energy: -27.239 Dist. restrs. and SS energy: 13.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -581.406218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.406218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.605005 (E_RNA) where: Base-Base interactions energy: -429.892 where: short stacking energy: -163.426 Base-Backbone interact. energy: 0.403 local terms energy: -152.305412 where: bonds (distance) C4'-P energy: -32.817 bonds (distance) P-C4' energy: -24.716 flat angles C4'-P-C4' energy: -30.044 flat angles P-C4'-P energy: -20.067 tors. eta vs tors. theta energy: -44.662 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -600.877770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.877770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.523581 (E_RNA) where: Base-Base interactions energy: -433.574 where: short stacking energy: -172.263 Base-Backbone interact. energy: -0.001 local terms energy: -167.947941 where: bonds (distance) C4'-P energy: -31.448 bonds (distance) P-C4' energy: -28.346 flat angles C4'-P-C4' energy: -32.306 flat angles P-C4'-P energy: -26.938 tors. eta vs tors. theta energy: -48.910 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: 3, replica: 7 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -587.823765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.823765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.176297 (E_RNA) where: Base-Base interactions energy: -433.705 where: short stacking energy: -168.366 Base-Backbone interact. energy: -0.130 local terms energy: -154.341241 where: bonds (distance) C4'-P energy: -27.919 bonds (distance) P-C4' energy: -30.520 flat angles C4'-P-C4' energy: -26.315 flat angles P-C4'-P energy: -22.180 tors. eta vs tors. theta energy: -47.407 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -594.568766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.568766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.976934 (E_RNA) where: Base-Base interactions energy: -430.692 where: short stacking energy: -169.579 Base-Backbone interact. energy: -0.787 local terms energy: -163.497813 where: bonds (distance) C4'-P energy: -21.365 bonds (distance) P-C4' energy: -33.525 flat angles C4'-P-C4' energy: -31.611 flat angles P-C4'-P energy: -26.466 tors. eta vs tors. theta energy: -50.531 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -525.251519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.251519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.829724 (E_RNA) where: Base-Base interactions energy: -381.312 where: short stacking energy: -137.234 Base-Backbone interact. energy: -0.459 local terms energy: -148.938338 where: bonds (distance) C4'-P energy: -27.862 bonds (distance) P-C4' energy: -29.913 flat angles C4'-P-C4' energy: -25.808 flat angles P-C4'-P energy: -24.140 tors. eta vs tors. theta energy: -41.216 Dist. restrs. and SS energy: 3.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.880 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -544.836231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.836231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.990768 (E_RNA) where: Base-Base interactions energy: -409.756 where: short stacking energy: -155.116 Base-Backbone interact. energy: 2.475 local terms energy: -137.709450 where: bonds (distance) C4'-P energy: -25.133 bonds (distance) P-C4' energy: -24.067 flat angles C4'-P-C4' energy: -32.943 flat angles P-C4'-P energy: -16.456 tors. eta vs tors. theta energy: -39.110 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -515.002450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.002450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.456927 (E_RNA) where: Base-Base interactions energy: -384.367 where: short stacking energy: -137.338 Base-Backbone interact. energy: 1.545 local terms energy: -132.634081 where: bonds (distance) C4'-P energy: -24.723 bonds (distance) P-C4' energy: -24.748 flat angles C4'-P-C4' energy: -28.862 flat angles P-C4'-P energy: -18.406 tors. eta vs tors. theta energy: -35.895 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: 8, replica: 8 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -502.421867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.421867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.530130 (E_RNA) where: Base-Base interactions energy: -371.903 where: short stacking energy: -131.066 Base-Backbone interact. energy: 6.670 local terms energy: -138.297995 where: bonds (distance) C4'-P energy: -16.665 bonds (distance) P-C4' energy: -27.144 flat angles C4'-P-C4' energy: -35.045 flat angles P-C4'-P energy: -20.643 tors. eta vs tors. theta energy: -38.801 Dist. restrs. and SS energy: 1.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -421.033031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.033031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.340540 (E_RNA) where: Base-Base interactions energy: -304.438 where: short stacking energy: -109.830 Base-Backbone interact. energy: -0.379 local terms energy: -120.524200 where: bonds (distance) C4'-P energy: -22.290 bonds (distance) P-C4' energy: -26.816 flat angles C4'-P-C4' energy: -27.125 flat angles P-C4'-P energy: -19.921 tors. eta vs tors. theta energy: -24.372 Dist. restrs. and SS energy: 4.308 (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: 64 Temperature: 1.350000 Total energy: -364.096218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.096218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.508424 (E_RNA) where: Base-Base interactions energy: -278.583 where: short stacking energy: -97.059 Base-Backbone interact. energy: 0.274 local terms energy: -95.199124 where: bonds (distance) C4'-P energy: -18.356 bonds (distance) P-C4' energy: -24.576 flat angles C4'-P-C4' energy: -21.451 flat angles P-C4'-P energy: -9.416 tors. eta vs tors. theta energy: -21.400 Dist. restrs. and SS energy: 9.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -585.237644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.237644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.354268 (E_RNA) where: Base-Base interactions energy: -429.705 where: short stacking energy: -159.775 Base-Backbone interact. energy: -0.265 local terms energy: -155.384610 where: bonds (distance) C4'-P energy: -26.650 bonds (distance) P-C4' energy: -26.951 flat angles C4'-P-C4' energy: -28.646 flat angles P-C4'-P energy: -25.741 tors. eta vs tors. theta energy: -47.396 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -599.594178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.594178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.022309 (E_RNA) where: Base-Base interactions energy: -436.529 where: short stacking energy: -169.082 Base-Backbone interact. energy: -0.336 local terms energy: -163.157977 where: bonds (distance) C4'-P energy: -25.886 bonds (distance) P-C4' energy: -32.779 flat angles C4'-P-C4' energy: -29.803 flat angles P-C4'-P energy: -25.597 tors. eta vs tors. theta energy: -49.092 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: 65 Temperature: 1.000000 Total energy: -600.035799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.035799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.586712 (E_RNA) where: Base-Base interactions energy: -428.947 where: short stacking energy: -172.694 Base-Backbone interact. energy: -0.041 local terms energy: -171.598819 where: bonds (distance) C4'-P energy: -26.502 bonds (distance) P-C4' energy: -31.210 flat angles C4'-P-C4' energy: -35.240 flat angles P-C4'-P energy: -27.387 tors. eta vs tors. theta energy: -51.260 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: 4, replica: 9 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -585.130634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.130634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.760343 (E_RNA) where: Base-Base interactions energy: -429.006 where: short stacking energy: -167.011 Base-Backbone interact. energy: -0.239 local terms energy: -156.515553 where: bonds (distance) C4'-P energy: -23.950 bonds (distance) P-C4' energy: -25.828 flat angles C4'-P-C4' energy: -30.810 flat angles P-C4'-P energy: -26.191 tors. eta vs tors. theta energy: -49.737 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -544.240606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.240606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.576560 (E_RNA) where: Base-Base interactions energy: -406.970 where: short stacking energy: -147.695 Base-Backbone interact. energy: -0.197 local terms energy: -137.666988 where: bonds (distance) C4'-P energy: -26.086 bonds (distance) P-C4' energy: -21.487 flat angles C4'-P-C4' energy: -27.654 flat angles P-C4'-P energy: -20.969 tors. eta vs tors. theta energy: -41.471 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -546.380937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.380937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.877892 (E_RNA) where: Base-Base interactions energy: -404.769 where: short stacking energy: -149.167 Base-Backbone interact. energy: -0.104 local terms energy: -142.004490 where: bonds (distance) C4'-P energy: -23.917 bonds (distance) P-C4' energy: -22.617 flat angles C4'-P-C4' energy: -32.536 flat angles P-C4'-P energy: -22.747 tors. eta vs tors. theta energy: -40.188 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: 3 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -517.293013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.293013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.934332 (E_RNA) where: Base-Base interactions energy: -385.049 where: short stacking energy: -138.102 Base-Backbone interact. energy: 0.114 local terms energy: -132.999892 where: bonds (distance) C4'-P energy: -26.898 bonds (distance) P-C4' energy: -21.633 flat angles C4'-P-C4' energy: -27.642 flat angles P-C4'-P energy: -20.427 tors. eta vs tors. theta energy: -36.399 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: 8, replica: 8 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -507.846106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.846106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.537947 (E_RNA) where: Base-Base interactions energy: -371.552 where: short stacking energy: -136.823 Base-Backbone interact. energy: -0.742 local terms energy: -136.243996 where: bonds (distance) C4'-P energy: -20.808 bonds (distance) P-C4' energy: -28.941 flat angles C4'-P-C4' energy: -29.691 flat angles P-C4'-P energy: -20.736 tors. eta vs tors. theta energy: -36.068 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: 9, replica: 10 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -418.291625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.291625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.821338 (E_RNA) where: Base-Base interactions energy: -307.010 where: short stacking energy: -103.302 Base-Backbone interact. energy: 0.450 local terms energy: -114.261331 where: bonds (distance) C4'-P energy: -20.392 bonds (distance) P-C4' energy: -20.698 flat angles C4'-P-C4' energy: -27.725 flat angles P-C4'-P energy: -17.380 tors. eta vs tors. theta energy: -28.065 Dist. restrs. and SS energy: 2.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -380.084735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.084735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.721806 (E_RNA) where: Base-Base interactions energy: -280.757 where: short stacking energy: -108.919 Base-Backbone interact. energy: -1.051 local terms energy: -104.913779 where: bonds (distance) C4'-P energy: -16.031 bonds (distance) P-C4' energy: -23.677 flat angles C4'-P-C4' energy: -19.225 flat angles P-C4'-P energy: -15.988 tors. eta vs tors. theta energy: -29.992 Dist. restrs. and SS energy: 6.637 (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: 66 Temperature: 0.900000 Total energy: -599.870082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.870082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.941010 (E_RNA) where: Base-Base interactions energy: -444.911 where: short stacking energy: -167.612 Base-Backbone interact. energy: -0.126 local terms energy: -154.904448 where: bonds (distance) C4'-P energy: -25.526 bonds (distance) P-C4' energy: -22.878 flat angles C4'-P-C4' energy: -31.731 flat angles P-C4'-P energy: -25.084 tors. eta vs tors. theta energy: -49.685 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -577.467566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.467566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.930798 (E_RNA) where: Base-Base interactions energy: -419.699 where: short stacking energy: -162.915 Base-Backbone interact. energy: -0.332 local terms energy: -158.664815 where: bonds (distance) C4'-P energy: -27.307 bonds (distance) P-C4' energy: -34.092 flat angles C4'-P-C4' energy: -31.007 flat angles P-C4'-P energy: -22.366 tors. eta vs tors. theta energy: -43.893 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.765 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -593.363003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.363003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.732338 (E_RNA) where: Base-Base interactions energy: -434.720 where: short stacking energy: -162.439 Base-Backbone interact. energy: 0.329 local terms energy: -159.341721 where: bonds (distance) C4'-P energy: -23.575 bonds (distance) P-C4' energy: -25.706 flat angles C4'-P-C4' energy: -32.471 flat angles P-C4'-P energy: -27.637 tors. eta vs tors. theta energy: -49.953 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -583.201561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.201561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.437659 (E_RNA) where: Base-Base interactions energy: -425.747 where: short stacking energy: -162.421 Base-Backbone interact. energy: -0.157 local terms energy: -158.132075 where: bonds (distance) C4'-P energy: -25.738 bonds (distance) P-C4' energy: -25.561 flat angles C4'-P-C4' energy: -34.427 flat angles P-C4'-P energy: -23.716 tors. eta vs tors. theta energy: -48.690 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.598 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -542.913394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.913394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.126880 (E_RNA) where: Base-Base interactions energy: -401.198 where: short stacking energy: -151.887 Base-Backbone interact. energy: 3.022 local terms energy: -144.950895 where: bonds (distance) C4'-P energy: -29.250 bonds (distance) P-C4' energy: -25.427 flat angles C4'-P-C4' energy: -32.002 flat angles P-C4'-P energy: -19.771 tors. eta vs tors. theta energy: -38.501 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: 4 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -553.279115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.279115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.651587 (E_RNA) where: Base-Base interactions energy: -415.129 where: short stacking energy: -152.623 Base-Backbone interact. energy: 1.935 local terms energy: -140.457807 where: bonds (distance) C4'-P energy: -24.128 bonds (distance) P-C4' energy: -31.814 flat angles C4'-P-C4' energy: -27.353 flat angles P-C4'-P energy: -18.440 tors. eta vs tors. theta energy: -38.724 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: 8 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -511.501886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.501886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.829656 (E_RNA) where: Base-Base interactions energy: -378.483 where: short stacking energy: -145.542 Base-Backbone interact. energy: 1.553 local terms energy: -136.900160 where: bonds (distance) C4'-P energy: -25.444 bonds (distance) P-C4' energy: -23.078 flat angles C4'-P-C4' energy: -28.266 flat angles P-C4'-P energy: -20.592 tors. eta vs tors. theta energy: -39.520 Dist. restrs. and SS energy: 2.328 (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: 3 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -505.250535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.250535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.597799 (E_RNA) where: Base-Base interactions energy: -388.449 where: short stacking energy: -136.246 Base-Backbone interact. energy: 2.195 local terms energy: -120.344315 where: bonds (distance) C4'-P energy: -18.400 bonds (distance) P-C4' energy: -24.932 flat angles C4'-P-C4' energy: -24.212 flat angles P-C4'-P energy: -15.284 tors. eta vs tors. theta energy: -37.516 Dist. restrs. and SS energy: 1.347 (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: 6 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -405.443619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.443619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.669434 (E_RNA) where: Base-Base interactions energy: -302.622 where: short stacking energy: -106.541 Base-Backbone interact. energy: -0.301 local terms energy: -108.745926 where: bonds (distance) C4'-P energy: -20.691 bonds (distance) P-C4' energy: -29.615 flat angles C4'-P-C4' energy: -21.214 flat angles P-C4'-P energy: -11.835 tors. eta vs tors. theta energy: -25.390 Dist. restrs. and SS energy: 6.226 (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: 10 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -404.008790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.008790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.526478 (E_RNA) where: Base-Base interactions energy: -295.410 where: short stacking energy: -106.830 Base-Backbone interact. energy: 1.453 local terms energy: -115.570362 where: bonds (distance) C4'-P energy: -26.650 bonds (distance) P-C4' energy: -29.820 flat angles C4'-P-C4' energy: -18.328 flat angles P-C4'-P energy: -15.045 tors. eta vs tors. theta energy: -25.729 Dist. restrs. and SS energy: 5.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -608.622010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.622010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.896260 (E_RNA) where: Base-Base interactions energy: -439.782 where: short stacking energy: -169.748 Base-Backbone interact. energy: -0.039 local terms energy: -169.074417 where: bonds (distance) C4'-P energy: -27.950 bonds (distance) P-C4' energy: -29.009 flat angles C4'-P-C4' energy: -33.857 flat angles P-C4'-P energy: -27.392 tors. eta vs tors. theta energy: -50.867 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: 2, replica: 9 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -603.874643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.874643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.046255 (E_RNA) where: Base-Base interactions energy: -436.806 where: short stacking energy: -169.152 Base-Backbone interact. energy: -0.241 local terms energy: -166.999333 where: bonds (distance) C4'-P energy: -23.432 bonds (distance) P-C4' energy: -31.802 flat angles C4'-P-C4' energy: -34.195 flat angles P-C4'-P energy: -27.683 tors. eta vs tors. theta energy: -49.887 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: 5 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -569.639561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.639561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.937293 (E_RNA) where: Base-Base interactions energy: -411.367 where: short stacking energy: -150.740 Base-Backbone interact. energy: -0.142 local terms energy: -158.428519 where: bonds (distance) C4'-P energy: -26.686 bonds (distance) P-C4' energy: -30.997 flat angles C4'-P-C4' energy: -32.324 flat angles P-C4'-P energy: -24.155 tors. eta vs tors. theta energy: -44.267 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: 1 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -588.233642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.233642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.306076 (E_RNA) where: Base-Base interactions energy: -432.126 where: short stacking energy: -163.108 Base-Backbone interact. energy: -0.043 local terms energy: -157.296465 where: bonds (distance) C4'-P energy: -27.401 bonds (distance) P-C4' energy: -31.630 flat angles C4'-P-C4' energy: -29.547 flat angles P-C4'-P energy: -21.784 tors. eta vs tors. theta energy: -46.935 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.159 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -540.750511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.750511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.260915 (E_RNA) where: Base-Base interactions energy: -397.956 where: short stacking energy: -156.078 Base-Backbone interact. energy: -0.361 local terms energy: -142.943710 where: bonds (distance) C4'-P energy: -25.310 bonds (distance) P-C4' energy: -29.307 flat angles C4'-P-C4' energy: -27.964 flat angles P-C4'-P energy: -18.101 tors. eta vs tors. theta energy: -42.263 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: 6, replica: 4 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -534.217069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.217069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.916147 (E_RNA) where: Base-Base interactions energy: -385.375 where: short stacking energy: -146.168 Base-Backbone interact. energy: 2.662 local terms energy: -153.203158 where: bonds (distance) C4'-P energy: -30.417 bonds (distance) P-C4' energy: -26.291 flat angles C4'-P-C4' energy: -29.067 flat angles P-C4'-P energy: -25.143 tors. eta vs tors. theta energy: -42.286 Dist. restrs. and SS energy: 1.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -508.098232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.098232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.585673 (E_RNA) where: Base-Base interactions energy: -380.592 where: short stacking energy: -149.884 Base-Backbone interact. energy: 0.731 local terms energy: -128.724471 where: bonds (distance) C4'-P energy: -20.808 bonds (distance) P-C4' energy: -24.048 flat angles C4'-P-C4' energy: -24.032 flat angles P-C4'-P energy: -22.446 tors. eta vs tors. theta energy: -37.390 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: 3 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -493.198792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.198792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.587160 (E_RNA) where: Base-Base interactions energy: -363.981 where: short stacking energy: -131.432 Base-Backbone interact. energy: -0.975 local terms energy: -130.630897 where: bonds (distance) C4'-P energy: -27.050 bonds (distance) P-C4' energy: -24.652 flat angles C4'-P-C4' energy: -24.908 flat angles P-C4'-P energy: -14.083 tors. eta vs tors. theta energy: -39.937 Dist. restrs. and SS energy: 2.388 (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: 6 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -434.438859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.438859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.718012 (E_RNA) where: Base-Base interactions energy: -321.426 where: short stacking energy: -116.593 Base-Backbone interact. energy: 3.452 local terms energy: -122.743992 where: bonds (distance) C4'-P energy: -26.768 bonds (distance) P-C4' energy: -18.418 flat angles C4'-P-C4' energy: -27.544 flat angles P-C4'-P energy: -19.147 tors. eta vs tors. theta energy: -30.866 Dist. restrs. and SS energy: 6.279 (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: 10 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -378.984684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.984684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.978107 (E_RNA) where: Base-Base interactions energy: -270.089 where: short stacking energy: -106.480 Base-Backbone interact. energy: 0.292 local terms energy: -119.181505 where: bonds (distance) C4'-P energy: -21.858 bonds (distance) P-C4' energy: -31.667 flat angles C4'-P-C4' energy: -21.861 flat angles P-C4'-P energy: -19.284 tors. eta vs tors. theta energy: -24.511 Dist. restrs. and SS energy: 9.993 (S_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: -594.464614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.464614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.795970 (E_RNA) where: Base-Base interactions energy: -430.846 where: short stacking energy: -170.272 Base-Backbone interact. energy: 0.850 local terms energy: -164.800316 where: bonds (distance) C4'-P energy: -30.353 bonds (distance) P-C4' energy: -27.695 flat angles C4'-P-C4' energy: -31.879 flat angles P-C4'-P energy: -26.409 tors. eta vs tors. theta energy: -48.465 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -598.844227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.844227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.137540 (E_RNA) where: Base-Base interactions energy: -435.585 where: short stacking energy: -169.914 Base-Backbone interact. energy: -0.009 local terms energy: -163.543296 where: bonds (distance) C4'-P energy: -29.013 bonds (distance) P-C4' energy: -30.803 flat angles C4'-P-C4' energy: -30.062 flat angles P-C4'-P energy: -23.949 tors. eta vs tors. theta energy: -49.717 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: 1 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -590.818441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.818441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.231568 (E_RNA) where: Base-Base interactions energy: -433.087 where: short stacking energy: -170.046 Base-Backbone interact. energy: -0.003 local terms energy: -159.024803 where: bonds (distance) C4'-P energy: -23.157 bonds (distance) P-C4' energy: -29.582 flat angles C4'-P-C4' energy: -30.942 flat angles P-C4'-P energy: -24.614 tors. eta vs tors. theta energy: -50.729 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.884 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -561.880836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.880836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.582540 (E_RNA) where: Base-Base interactions energy: -413.439 where: short stacking energy: -156.889 Base-Backbone interact. energy: -0.295 local terms energy: -148.849095 where: bonds (distance) C4'-P energy: -25.901 bonds (distance) P-C4' energy: -24.568 flat angles C4'-P-C4' energy: -28.012 flat angles P-C4'-P energy: -25.594 tors. eta vs tors. theta energy: -44.774 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: 5, replica: 4 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -536.081512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.081512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.477802 (E_RNA) where: Base-Base interactions energy: -384.460 where: short stacking energy: -136.976 Base-Backbone interact. energy: 0.307 local terms energy: -152.325608 where: bonds (distance) C4'-P energy: -30.632 bonds (distance) P-C4' energy: -26.119 flat angles C4'-P-C4' energy: -32.234 flat angles P-C4'-P energy: -24.511 tors. eta vs tors. theta energy: -38.830 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: 68 Temperature: 1.150000 Total energy: -519.678332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.678332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.035305 (E_RNA) where: Base-Base interactions energy: -380.460 where: short stacking energy: -147.013 Base-Backbone interact. energy: -1.058 local terms energy: -139.516698 where: bonds (distance) C4'-P energy: -24.719 bonds (distance) P-C4' energy: -27.832 flat angles C4'-P-C4' energy: -28.107 flat angles P-C4'-P energy: -21.357 tors. eta vs tors. theta energy: -37.502 Dist. restrs. and SS energy: 1.357 (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: 3 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -497.903191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.903191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.699667 (E_RNA) where: Base-Base interactions energy: -383.895 where: short stacking energy: -139.957 Base-Backbone interact. energy: 0.941 local terms energy: -115.745859 where: bonds (distance) C4'-P energy: -15.968 bonds (distance) P-C4' energy: -22.986 flat angles C4'-P-C4' energy: -20.578 flat angles P-C4'-P energy: -20.151 tors. eta vs tors. theta energy: -36.062 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: 8, replica: 8 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -519.074825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.074825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.715169 (E_RNA) where: Base-Base interactions energy: -385.433 where: short stacking energy: -139.120 Base-Backbone interact. energy: 1.163 local terms energy: -135.445365 where: bonds (distance) C4'-P energy: -26.343 bonds (distance) P-C4' energy: -19.950 flat angles C4'-P-C4' energy: -27.566 flat angles P-C4'-P energy: -22.419 tors. eta vs tors. theta energy: -39.168 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -414.400265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.400265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.822665 (E_RNA) where: Base-Base interactions energy: -311.789 where: short stacking energy: -112.242 Base-Backbone interact. energy: -0.230 local terms energy: -107.804104 where: bonds (distance) C4'-P energy: -21.877 bonds (distance) P-C4' energy: -26.714 flat angles C4'-P-C4' energy: -15.841 flat angles P-C4'-P energy: -15.085 tors. eta vs tors. theta energy: -28.287 Dist. restrs. and SS energy: 5.422 (S_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: 68 Temperature: 1.350000 Total energy: -428.245688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.245688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.498251 (E_RNA) where: Base-Base interactions energy: -329.703 where: short stacking energy: -117.989 Base-Backbone interact. energy: -0.883 local terms energy: -103.911440 where: bonds (distance) C4'-P energy: -21.914 bonds (distance) P-C4' energy: -21.504 flat angles C4'-P-C4' energy: -22.819 flat angles P-C4'-P energy: -11.756 tors. eta vs tors. theta energy: -25.919 Dist. restrs. and SS energy: 6.253 (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: 7 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -600.737604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.737604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.322396 (E_RNA) where: Base-Base interactions energy: -444.886 where: short stacking energy: -173.219 Base-Backbone interact. energy: -0.280 local terms energy: -156.156173 where: bonds (distance) C4'-P energy: -25.751 bonds (distance) P-C4' energy: -28.835 flat angles C4'-P-C4' energy: -30.658 flat angles P-C4'-P energy: -20.001 tors. eta vs tors. theta energy: -50.911 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -595.866760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.866760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.940932 (E_RNA) where: Base-Base interactions energy: -434.606 where: short stacking energy: -165.730 Base-Backbone interact. energy: -0.041 local terms energy: -161.293736 where: bonds (distance) C4'-P energy: -30.143 bonds (distance) P-C4' energy: -29.227 flat angles C4'-P-C4' energy: -33.393 flat angles P-C4'-P energy: -19.768 tors. eta vs tors. theta energy: -48.763 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: 3, replica: 9 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -599.012584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.012584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.422431 (E_RNA) where: Base-Base interactions energy: -433.517 where: short stacking energy: -170.138 Base-Backbone interact. energy: -0.576 local terms energy: -165.329029 where: bonds (distance) C4'-P energy: -29.936 bonds (distance) P-C4' energy: -30.536 flat angles C4'-P-C4' energy: -28.919 flat angles P-C4'-P energy: -25.600 tors. eta vs tors. theta energy: -50.339 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -559.985741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.985741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.885445 (E_RNA) where: Base-Base interactions energy: -404.068 where: short stacking energy: -148.446 Base-Backbone interact. energy: 0.609 local terms energy: -157.426522 where: bonds (distance) C4'-P energy: -25.103 bonds (distance) P-C4' energy: -30.188 flat angles C4'-P-C4' energy: -31.933 flat angles P-C4'-P energy: -28.307 tors. eta vs tors. theta energy: -41.896 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -557.094765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.094765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.397905 (E_RNA) where: Base-Base interactions energy: -409.429 where: short stacking energy: -153.879 Base-Backbone interact. energy: -0.271 local terms energy: -147.697894 where: bonds (distance) C4'-P energy: -26.641 bonds (distance) P-C4' energy: -31.637 flat angles C4'-P-C4' energy: -28.254 flat angles P-C4'-P energy: -17.267 tors. eta vs tors. theta energy: -43.899 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -536.956571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.956571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.206529 (E_RNA) where: Base-Base interactions energy: -394.009 where: short stacking energy: -141.899 Base-Backbone interact. energy: -0.612 local terms energy: -142.586290 where: bonds (distance) C4'-P energy: -23.129 bonds (distance) P-C4' energy: -20.802 flat angles C4'-P-C4' energy: -31.117 flat angles P-C4'-P energy: -23.982 tors. eta vs tors. theta energy: -43.556 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -509.615215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.615215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.283966 (E_RNA) where: Base-Base interactions energy: -387.367 where: short stacking energy: -146.456 Base-Backbone interact. energy: 1.665 local terms energy: -124.582184 where: bonds (distance) C4'-P energy: -15.665 bonds (distance) P-C4' energy: -20.719 flat angles C4'-P-C4' energy: -31.204 flat angles P-C4'-P energy: -20.633 tors. eta vs tors. theta energy: -36.360 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -496.733928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.733928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.532978 (E_RNA) where: Base-Base interactions energy: -375.278 where: short stacking energy: -139.903 Base-Backbone interact. energy: -1.436 local terms energy: -122.818991 where: bonds (distance) C4'-P energy: -24.426 bonds (distance) P-C4' energy: -18.092 flat angles C4'-P-C4' energy: -25.225 flat angles P-C4'-P energy: -17.704 tors. eta vs tors. theta energy: -37.373 Dist. restrs. and SS energy: 2.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -437.309328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.309328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.179122 (E_RNA) where: Base-Base interactions energy: -321.138 where: short stacking energy: -120.073 Base-Backbone interact. energy: -0.998 local terms energy: -119.043000 where: bonds (distance) C4'-P energy: -23.926 bonds (distance) P-C4' energy: -22.633 flat angles C4'-P-C4' energy: -24.234 flat angles P-C4'-P energy: -15.386 tors. eta vs tors. theta energy: -32.865 Dist. restrs. and SS energy: 3.870 (S_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: 69 Temperature: 1.350000 Total energy: -446.805209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.805209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.329881 (E_RNA) where: Base-Base interactions energy: -315.912 where: short stacking energy: -113.066 Base-Backbone interact. energy: 0.990 local terms energy: -134.408015 where: bonds (distance) C4'-P energy: -28.307 bonds (distance) P-C4' energy: -34.702 flat angles C4'-P-C4' energy: -25.677 flat angles P-C4'-P energy: -7.824 tors. eta vs tors. theta energy: -37.899 Dist. restrs. and SS energy: 2.525 (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: 7 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -604.133876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.133876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.379109 (E_RNA) where: Base-Base interactions energy: -445.632 where: short stacking energy: -169.341 Base-Backbone interact. energy: -0.008 local terms energy: -158.739216 where: bonds (distance) C4'-P energy: -25.108 bonds (distance) P-C4' energy: -29.091 flat angles C4'-P-C4' energy: -31.097 flat angles P-C4'-P energy: -25.200 tors. eta vs tors. theta energy: -48.243 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -591.562448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.562448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.650170 (E_RNA) where: Base-Base interactions energy: -435.358 where: short stacking energy: -170.938 Base-Backbone interact. energy: -0.010 local terms energy: -156.281850 where: bonds (distance) C4'-P energy: -29.904 bonds (distance) P-C4' energy: -25.634 flat angles C4'-P-C4' energy: -31.790 flat angles P-C4'-P energy: -20.013 tors. eta vs tors. theta energy: -48.941 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: 9 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -599.107031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.107031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.371361 (E_RNA) where: Base-Base interactions energy: -444.917 where: short stacking energy: -172.726 Base-Backbone interact. energy: -0.002 local terms energy: -154.452653 where: bonds (distance) C4'-P energy: -25.234 bonds (distance) P-C4' energy: -23.351 flat angles C4'-P-C4' energy: -27.200 flat angles P-C4'-P energy: -27.239 tors. eta vs tors. theta energy: -51.429 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: 4 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -554.073193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.073193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.052043 (E_RNA) where: Base-Base interactions energy: -407.824 where: short stacking energy: -149.544 Base-Backbone interact. energy: -0.600 local terms energy: -146.627945 where: bonds (distance) C4'-P energy: -25.849 bonds (distance) P-C4' energy: -31.427 flat angles C4'-P-C4' energy: -26.710 flat angles P-C4'-P energy: -22.431 tors. eta vs tors. theta energy: -40.211 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -552.241266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.241266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.565737 (E_RNA) where: Base-Base interactions energy: -404.767 where: short stacking energy: -149.978 Base-Backbone interact. energy: -0.290 local terms energy: -147.509626 where: bonds (distance) C4'-P energy: -28.442 bonds (distance) P-C4' energy: -30.278 flat angles C4'-P-C4' energy: -23.531 flat angles P-C4'-P energy: -20.897 tors. eta vs tors. theta energy: -44.360 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: 2 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -527.406917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.406917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.686237 (E_RNA) where: Base-Base interactions energy: -403.247 where: short stacking energy: -155.457 Base-Backbone interact. energy: 6.371 local terms energy: -133.037634 where: bonds (distance) C4'-P energy: -18.212 bonds (distance) P-C4' energy: -25.187 flat angles C4'-P-C4' energy: -28.036 flat angles P-C4'-P energy: -22.691 tors. eta vs tors. theta energy: -38.913 Dist. restrs. and SS energy: 1.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.227 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -501.117727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.117727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.864257 (E_RNA) where: Base-Base interactions energy: -372.560 where: short stacking energy: -137.632 Base-Backbone interact. energy: -0.714 local terms energy: -128.589975 where: bonds (distance) C4'-P energy: -20.094 bonds (distance) P-C4' energy: -26.351 flat angles C4'-P-C4' energy: -30.450 flat angles P-C4'-P energy: -15.666 tors. eta vs tors. theta energy: -36.029 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -491.394172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.394172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.273258 (E_RNA) where: Base-Base interactions energy: -365.777 where: short stacking energy: -138.177 Base-Backbone interact. energy: -0.414 local terms energy: -129.082436 where: bonds (distance) C4'-P energy: -24.020 bonds (distance) P-C4' energy: -25.525 flat angles C4'-P-C4' energy: -26.384 flat angles P-C4'-P energy: -16.573 tors. eta vs tors. theta energy: -36.581 Dist. restrs. and SS energy: 3.879 (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: 6 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -467.341581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.341581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.111737 (E_RNA) where: Base-Base interactions energy: -361.712 where: short stacking energy: -132.576 Base-Backbone interact. energy: 1.813 local terms energy: -113.212577 where: bonds (distance) C4'-P energy: -16.353 bonds (distance) P-C4' energy: -17.475 flat angles C4'-P-C4' energy: -25.943 flat angles P-C4'-P energy: -18.647 tors. eta vs tors. theta energy: -34.794 Dist. restrs. and SS energy: 5.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -397.721591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.721591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.298218 (E_RNA) where: Base-Base interactions energy: -294.362 where: short stacking energy: -107.722 Base-Backbone interact. energy: -1.070 local terms energy: -109.866349 where: bonds (distance) C4'-P energy: -24.030 bonds (distance) P-C4' energy: -18.866 flat angles C4'-P-C4' energy: -20.060 flat angles P-C4'-P energy: -17.075 tors. eta vs tors. theta energy: -29.834 Dist. restrs. and SS energy: 7.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -598.898241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.898241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.516321 (E_RNA) where: Base-Base interactions energy: -434.376 where: short stacking energy: -172.058 Base-Backbone interact. energy: -0.001 local terms energy: -165.138709 where: bonds (distance) C4'-P energy: -30.582 bonds (distance) P-C4' energy: -31.822 flat angles C4'-P-C4' energy: -31.917 flat angles P-C4'-P energy: -21.307 tors. eta vs tors. theta energy: -49.511 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -600.131176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.131176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.257096 (E_RNA) where: Base-Base interactions energy: -436.187 where: short stacking energy: -168.747 Base-Backbone interact. energy: -0.011 local terms energy: -164.059243 where: bonds (distance) C4'-P energy: -20.080 bonds (distance) P-C4' energy: -32.779 flat angles C4'-P-C4' energy: -33.402 flat angles P-C4'-P energy: -25.624 tors. eta vs tors. theta energy: -52.174 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -591.486725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.486725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.076152 (E_RNA) where: Base-Base interactions energy: -431.641 where: short stacking energy: -165.929 Base-Backbone interact. energy: -0.004 local terms energy: -160.431201 where: bonds (distance) C4'-P energy: -28.710 bonds (distance) P-C4' energy: -27.807 flat angles C4'-P-C4' energy: -30.264 flat angles P-C4'-P energy: -23.504 tors. eta vs tors. theta energy: -50.146 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: 4, replica: 5 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -569.270073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.270073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.466358 (E_RNA) where: Base-Base interactions energy: -419.456 where: short stacking energy: -151.627 Base-Backbone interact. energy: -0.396 local terms energy: -149.614031 where: bonds (distance) C4'-P energy: -29.909 bonds (distance) P-C4' energy: -25.155 flat angles C4'-P-C4' energy: -29.093 flat angles P-C4'-P energy: -21.385 tors. eta vs tors. theta energy: -44.072 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: 4 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -548.341976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.341976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.075921 (E_RNA) where: Base-Base interactions energy: -406.946 where: short stacking energy: -154.478 Base-Backbone interact. energy: 1.010 local terms energy: -143.139070 where: bonds (distance) C4'-P energy: -25.315 bonds (distance) P-C4' energy: -22.594 flat angles C4'-P-C4' energy: -32.879 flat angles P-C4'-P energy: -27.114 tors. eta vs tors. theta energy: -35.238 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: 6, replica: 2 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -523.193866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.193866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.149915 (E_RNA) where: Base-Base interactions energy: -383.498 where: short stacking energy: -136.867 Base-Backbone interact. energy: -1.193 local terms energy: -140.757296 where: bonds (distance) C4'-P energy: -24.578 bonds (distance) P-C4' energy: -28.831 flat angles C4'-P-C4' energy: -27.418 flat angles P-C4'-P energy: -20.403 tors. eta vs tors. theta energy: -39.527 Dist. restrs. and SS energy: 1.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.298 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -506.612211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.612211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.913903 (E_RNA) where: Base-Base interactions energy: -376.289 where: short stacking energy: -132.359 Base-Backbone interact. energy: -0.235 local terms energy: -130.389772 where: bonds (distance) C4'-P energy: -24.285 bonds (distance) P-C4' energy: -26.713 flat angles C4'-P-C4' energy: -24.450 flat angles P-C4'-P energy: -18.810 tors. eta vs tors. theta energy: -36.132 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: 3 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -498.986275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.986275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.836159 (E_RNA) where: Base-Base interactions energy: -372.331 where: short stacking energy: -137.371 Base-Backbone interact. energy: 0.048 local terms energy: -132.553012 where: bonds (distance) C4'-P energy: -22.886 bonds (distance) P-C4' energy: -27.069 flat angles C4'-P-C4' energy: -28.796 flat angles P-C4'-P energy: -14.875 tors. eta vs tors. theta energy: -38.928 Dist. restrs. and SS energy: 5.850 (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: 6 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -481.276182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.276182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.878872 (E_RNA) where: Base-Base interactions energy: -358.502 where: short stacking energy: -127.290 Base-Backbone interact. energy: -0.172 local terms energy: -123.204595 where: bonds (distance) C4'-P energy: -18.861 bonds (distance) P-C4' energy: -20.055 flat angles C4'-P-C4' energy: -28.397 flat angles P-C4'-P energy: -20.464 tors. eta vs tors. theta energy: -35.428 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: 10, replica: 10 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -414.034173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.034173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.750443 (E_RNA) where: Base-Base interactions energy: -312.341 where: short stacking energy: -106.787 Base-Backbone interact. energy: 3.595 local terms energy: -108.004422 where: bonds (distance) C4'-P energy: -28.125 bonds (distance) P-C4' energy: -19.818 flat angles C4'-P-C4' energy: -21.729 flat angles P-C4'-P energy: -14.324 tors. eta vs tors. theta energy: -24.009 Dist. restrs. and SS energy: 2.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -601.205604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.205604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.224332 (E_RNA) where: Base-Base interactions energy: -440.710 where: short stacking energy: -168.500 Base-Backbone interact. energy: -0.184 local terms energy: -160.329422 where: bonds (distance) C4'-P energy: -25.100 bonds (distance) P-C4' energy: -28.494 flat angles C4'-P-C4' energy: -31.740 flat angles P-C4'-P energy: -26.278 tors. eta vs tors. theta energy: -48.718 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -598.558059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.558059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.738171 (E_RNA) where: Base-Base interactions energy: -436.963 where: short stacking energy: -167.979 Base-Backbone interact. energy: -0.000 local terms energy: -161.775356 where: bonds (distance) C4'-P energy: -26.230 bonds (distance) P-C4' energy: -31.882 flat angles C4'-P-C4' energy: -29.640 flat angles P-C4'-P energy: -26.623 tors. eta vs tors. theta energy: -47.400 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: 5 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -570.609782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.609782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.001731 (E_RNA) where: Base-Base interactions energy: -424.761 where: short stacking energy: -159.326 Base-Backbone interact. energy: 0.686 local terms energy: -148.454071 where: bonds (distance) C4'-P energy: -25.235 bonds (distance) P-C4' energy: -26.470 flat angles C4'-P-C4' energy: -31.587 flat angles P-C4'-P energy: -18.919 tors. eta vs tors. theta energy: -46.244 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.528 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -588.165089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.165089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.696155 (E_RNA) where: Base-Base interactions energy: -440.155 where: short stacking energy: -169.357 Base-Backbone interact. energy: -0.001 local terms energy: -149.739569 where: bonds (distance) C4'-P energy: -22.486 bonds (distance) P-C4' energy: -25.104 flat angles C4'-P-C4' energy: -30.805 flat angles P-C4'-P energy: -22.236 tors. eta vs tors. theta energy: -49.108 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.199 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -559.934113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.934113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.341425 (E_RNA) where: Base-Base interactions energy: -430.284 where: short stacking energy: -157.684 Base-Backbone interact. energy: 2.107 local terms energy: -132.564304 where: bonds (distance) C4'-P energy: -20.266 bonds (distance) P-C4' energy: -28.514 flat angles C4'-P-C4' energy: -27.150 flat angles P-C4'-P energy: -14.145 tors. eta vs tors. theta energy: -42.489 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.399 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -523.326020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.326020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.614210 (E_RNA) where: Base-Base interactions energy: -402.428 where: short stacking energy: -147.111 Base-Backbone interact. energy: 2.351 local terms energy: -125.231744 where: bonds (distance) C4'-P energy: -20.682 bonds (distance) P-C4' energy: -12.719 flat angles C4'-P-C4' energy: -29.523 flat angles P-C4'-P energy: -23.432 tors. eta vs tors. theta energy: -38.877 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.694 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -531.295271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.295271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.880868 (E_RNA) where: Base-Base interactions energy: -401.369 where: short stacking energy: -139.294 Base-Backbone interact. energy: 0.679 local terms energy: -131.190761 where: bonds (distance) C4'-P energy: -21.734 bonds (distance) P-C4' energy: -20.790 flat angles C4'-P-C4' energy: -24.266 flat angles P-C4'-P energy: -25.599 tors. eta vs tors. theta energy: -38.801 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: 3 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -504.242878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.242878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.946363 (E_RNA) where: Base-Base interactions energy: -371.583 where: short stacking energy: -139.749 Base-Backbone interact. energy: 0.179 local terms energy: -133.542733 where: bonds (distance) C4'-P energy: -24.231 bonds (distance) P-C4' energy: -30.008 flat angles C4'-P-C4' energy: -25.639 flat angles P-C4'-P energy: -17.774 tors. eta vs tors. theta energy: -35.890 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: 6 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -499.950600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.950600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.213214 (E_RNA) where: Base-Base interactions energy: -368.316 where: short stacking energy: -140.809 Base-Backbone interact. energy: 0.536 local terms energy: -138.433497 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -26.452 flat angles C4'-P-C4' energy: -23.644 flat angles P-C4'-P energy: -23.063 tors. eta vs tors. theta energy: -40.196 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: 10, replica: 10 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -406.499767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.499767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.575780 (E_RNA) where: Base-Base interactions energy: -300.927 where: short stacking energy: -102.199 Base-Backbone interact. energy: 0.275 local terms energy: -110.923537 where: bonds (distance) C4'-P energy: -23.661 bonds (distance) P-C4' energy: -25.375 flat angles C4'-P-C4' energy: -24.142 flat angles P-C4'-P energy: -7.695 tors. eta vs tors. theta energy: -30.052 Dist. restrs. and SS energy: 5.076 (S_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: 73 Temperature: 0.900000 Total energy: -601.194952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.194952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.561187 (E_RNA) where: Base-Base interactions energy: -438.351 where: short stacking energy: -167.647 Base-Backbone interact. energy: -0.001 local terms energy: -163.209204 where: bonds (distance) C4'-P energy: -31.196 bonds (distance) P-C4' energy: -27.152 flat angles C4'-P-C4' energy: -32.141 flat angles P-C4'-P energy: -26.760 tors. eta vs tors. theta energy: -45.960 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -598.566493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.566493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.946744 (E_RNA) where: Base-Base interactions energy: -431.121 where: short stacking energy: -165.102 Base-Backbone interact. energy: -0.003 local terms energy: -167.822592 where: bonds (distance) C4'-P energy: -29.227 bonds (distance) P-C4' energy: -27.765 flat angles C4'-P-C4' energy: -35.954 flat angles P-C4'-P energy: -22.523 tors. eta vs tors. theta energy: -52.354 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -572.309213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.309213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.431427 (E_RNA) where: Base-Base interactions energy: -424.382 where: short stacking energy: -152.512 Base-Backbone interact. energy: -0.326 local terms energy: -147.882881 where: bonds (distance) C4'-P energy: -24.952 bonds (distance) P-C4' energy: -23.760 flat angles C4'-P-C4' energy: -31.525 flat angles P-C4'-P energy: -23.186 tors. eta vs tors. theta energy: -44.460 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -576.888097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.888097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.977722 (E_RNA) where: Base-Base interactions energy: -430.982 where: short stacking energy: -165.006 Base-Backbone interact. energy: -0.003 local terms energy: -147.185669 where: bonds (distance) C4'-P energy: -24.193 bonds (distance) P-C4' energy: -23.465 flat angles C4'-P-C4' energy: -28.383 flat angles P-C4'-P energy: -23.465 tors. eta vs tors. theta energy: -47.680 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.193 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -553.737984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.737984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.184451 (E_RNA) where: Base-Base interactions energy: -413.367 where: short stacking energy: -157.114 Base-Backbone interact. energy: -0.204 local terms energy: -140.613689 where: bonds (distance) C4'-P energy: -24.395 bonds (distance) P-C4' energy: -21.386 flat angles C4'-P-C4' energy: -30.600 flat angles P-C4'-P energy: -22.962 tors. eta vs tors. theta energy: -41.271 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: 2 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -520.011881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.011881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.900537 (E_RNA) where: Base-Base interactions energy: -386.715 where: short stacking energy: -140.592 Base-Backbone interact. energy: 0.230 local terms energy: -139.415712 where: bonds (distance) C4'-P energy: -25.508 bonds (distance) P-C4' energy: -23.264 flat angles C4'-P-C4' energy: -29.956 flat angles P-C4'-P energy: -22.212 tors. eta vs tors. theta energy: -38.476 Dist. restrs. and SS energy: 5.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -519.790295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.790295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.602820 (E_RNA) where: Base-Base interactions energy: -384.224 where: short stacking energy: -141.354 Base-Backbone interact. energy: -0.915 local terms energy: -135.463508 where: bonds (distance) C4'-P energy: -27.961 bonds (distance) P-C4' energy: -21.794 flat angles C4'-P-C4' energy: -28.743 flat angles P-C4'-P energy: -15.925 tors. eta vs tors. theta energy: -41.041 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: 6 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -497.720080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.720080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.112926 (E_RNA) where: Base-Base interactions energy: -358.621 where: short stacking energy: -125.791 Base-Backbone interact. energy: 0.151 local terms energy: -141.643232 where: bonds (distance) C4'-P energy: -26.184 bonds (distance) P-C4' energy: -28.757 flat angles C4'-P-C4' energy: -28.069 flat angles P-C4'-P energy: -20.339 tors. eta vs tors. theta energy: -38.295 Dist. restrs. and SS energy: 2.393 (S_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: 73 Temperature: 1.300000 Total energy: -475.924923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.924923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.122249 (E_RNA) where: Base-Base interactions energy: -364.251 where: short stacking energy: -134.716 Base-Backbone interact. energy: 0.531 local terms energy: -115.401983 where: bonds (distance) C4'-P energy: -25.345 bonds (distance) P-C4' energy: -15.798 flat angles C4'-P-C4' energy: -24.476 flat angles P-C4'-P energy: -13.618 tors. eta vs tors. theta energy: -36.164 Dist. restrs. and SS energy: 3.197 (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: 73 Temperature: 1.350000 Total energy: -412.898391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.898391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.249407 (E_RNA) where: Base-Base interactions energy: -314.043 where: short stacking energy: -105.978 Base-Backbone interact. energy: 0.762 local terms energy: -103.731438 where: bonds (distance) C4'-P energy: -16.334 bonds (distance) P-C4' energy: -18.452 flat angles C4'-P-C4' energy: -21.384 flat angles P-C4'-P energy: -20.078 tors. eta vs tors. theta energy: -27.484 Dist. restrs. and SS energy: 3.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.763 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -610.724902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.724902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.912534 (E_RNA) where: Base-Base interactions energy: -440.750 where: short stacking energy: -166.604 Base-Backbone interact. energy: -0.001 local terms energy: -170.161901 where: bonds (distance) C4'-P energy: -29.820 bonds (distance) P-C4' energy: -30.443 flat angles C4'-P-C4' energy: -32.606 flat angles P-C4'-P energy: -26.840 tors. eta vs tors. theta energy: -50.453 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: 9 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -589.702408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.702408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.288405 (E_RNA) where: Base-Base interactions energy: -433.337 where: short stacking energy: -172.052 Base-Backbone interact. energy: -0.006 local terms energy: -156.945470 where: bonds (distance) C4'-P energy: -26.609 bonds (distance) P-C4' energy: -26.087 flat angles C4'-P-C4' energy: -31.781 flat angles P-C4'-P energy: -24.491 tors. eta vs tors. theta energy: -47.978 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: 3, replica: 1 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -591.861886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.861886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.112520 (E_RNA) where: Base-Base interactions energy: -437.245 where: short stacking energy: -170.565 Base-Backbone interact. energy: -0.000 local terms energy: -155.229733 where: bonds (distance) C4'-P energy: -22.001 bonds (distance) P-C4' energy: -30.119 flat angles C4'-P-C4' energy: -32.565 flat angles P-C4'-P energy: -22.272 tors. eta vs tors. theta energy: -48.273 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.363 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -564.826580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.826580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.111808 (E_RNA) where: Base-Base interactions energy: -424.195 where: short stacking energy: -159.770 Base-Backbone interact. energy: -0.414 local terms energy: -143.789711 where: bonds (distance) C4'-P energy: -23.953 bonds (distance) P-C4' energy: -26.722 flat angles C4'-P-C4' energy: -28.640 flat angles P-C4'-P energy: -20.543 tors. eta vs tors. theta energy: -43.931 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.286 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -539.416487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.416487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.541836 (E_RNA) where: Base-Base interactions energy: -399.096 where: short stacking energy: -147.232 Base-Backbone interact. energy: 0.262 local terms energy: -140.708197 where: bonds (distance) C4'-P energy: -26.855 bonds (distance) P-C4' energy: -20.726 flat angles C4'-P-C4' energy: -31.457 flat angles P-C4'-P energy: -22.815 tors. eta vs tors. theta energy: -38.856 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: 6, replica: 4 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -545.228392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.228392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.975660 (E_RNA) where: Base-Base interactions energy: -396.314 where: short stacking energy: -149.512 Base-Backbone interact. energy: 0.133 local terms energy: -149.794952 where: bonds (distance) C4'-P energy: -29.510 bonds (distance) P-C4' energy: -29.331 flat angles C4'-P-C4' energy: -31.508 flat angles P-C4'-P energy: -19.506 tors. eta vs tors. theta energy: -39.940 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -498.593896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.593896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.008509 (E_RNA) where: Base-Base interactions energy: -374.524 where: short stacking energy: -138.255 Base-Backbone interact. energy: -0.082 local terms energy: -129.402206 where: bonds (distance) C4'-P energy: -24.135 bonds (distance) P-C4' energy: -13.352 flat angles C4'-P-C4' energy: -30.525 flat angles P-C4'-P energy: -21.890 tors. eta vs tors. theta energy: -39.499 Dist. restrs. and SS energy: 5.415 (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: 8 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -506.554804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.554804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.757667 (E_RNA) where: Base-Base interactions energy: -377.104 where: short stacking energy: -144.960 Base-Backbone interact. energy: 1.045 local terms energy: -133.698831 where: bonds (distance) C4'-P energy: -27.370 bonds (distance) P-C4' energy: -24.189 flat angles C4'-P-C4' energy: -22.026 flat angles P-C4'-P energy: -19.910 tors. eta vs tors. theta energy: -40.205 Dist. restrs. and SS energy: 3.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -422.608764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.608764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.640797 (E_RNA) where: Base-Base interactions energy: -328.435 where: short stacking energy: -120.351 Base-Backbone interact. energy: 1.165 local terms energy: -97.370331 where: bonds (distance) C4'-P energy: -21.180 bonds (distance) P-C4' energy: -21.980 flat angles C4'-P-C4' energy: -16.609 flat angles P-C4'-P energy: -11.081 tors. eta vs tors. theta energy: -26.521 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: 10, replica: 3 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -471.202717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.202717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.533069 (E_RNA) where: Base-Base interactions energy: -342.567 where: short stacking energy: -127.432 Base-Backbone interact. energy: -0.687 local terms energy: -129.278943 where: bonds (distance) C4'-P energy: -24.255 bonds (distance) P-C4' energy: -19.078 flat angles C4'-P-C4' energy: -25.889 flat angles P-C4'-P energy: -21.119 tors. eta vs tors. theta energy: -38.937 Dist. restrs. and SS energy: 1.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -610.463571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.463571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.754310 (E_RNA) where: Base-Base interactions energy: -445.307 where: short stacking energy: -174.663 Base-Backbone interact. energy: -0.001 local terms energy: -165.445926 where: bonds (distance) C4'-P energy: -28.918 bonds (distance) P-C4' energy: -26.088 flat angles C4'-P-C4' energy: -34.198 flat angles P-C4'-P energy: -24.746 tors. eta vs tors. theta energy: -51.496 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: 2, replica: 9 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -596.866522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.866522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.169917 (E_RNA) where: Base-Base interactions energy: -437.809 where: short stacking energy: -171.024 Base-Backbone interact. energy: -0.002 local terms energy: -159.358228 where: bonds (distance) C4'-P energy: -26.290 bonds (distance) P-C4' energy: -22.843 flat angles C4'-P-C4' energy: -34.767 flat angles P-C4'-P energy: -25.986 tors. eta vs tors. theta energy: -49.473 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: 1 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -584.473890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.473890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.968055 (E_RNA) where: Base-Base interactions energy: -429.718 where: short stacking energy: -165.356 Base-Backbone interact. energy: 0.392 local terms energy: -155.641871 where: bonds (distance) C4'-P energy: -29.676 bonds (distance) P-C4' energy: -20.300 flat angles C4'-P-C4' energy: -34.032 flat angles P-C4'-P energy: -24.737 tors. eta vs tors. theta energy: -46.898 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: 4, replica: 5 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -560.235840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.235840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.626948 (E_RNA) where: Base-Base interactions energy: -408.093 where: short stacking energy: -154.669 Base-Backbone interact. energy: 0.376 local terms energy: -153.549203 where: bonds (distance) C4'-P energy: -28.627 bonds (distance) P-C4' energy: -24.242 flat angles C4'-P-C4' energy: -31.321 flat angles P-C4'-P energy: -22.643 tors. eta vs tors. theta energy: -46.718 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.639 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -542.133961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.133961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.710835 (E_RNA) where: Base-Base interactions energy: -403.528 where: short stacking energy: -147.683 Base-Backbone interact. energy: 1.640 local terms energy: -140.823570 where: bonds (distance) C4'-P energy: -29.116 bonds (distance) P-C4' energy: -20.263 flat angles C4'-P-C4' energy: -28.390 flat angles P-C4'-P energy: -22.188 tors. eta vs tors. theta energy: -40.867 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -544.453150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.453150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.827797 (E_RNA) where: Base-Base interactions energy: -408.066 where: short stacking energy: -151.952 Base-Backbone interact. energy: -0.173 local terms energy: -137.589531 where: bonds (distance) C4'-P energy: -23.403 bonds (distance) P-C4' energy: -18.089 flat angles C4'-P-C4' energy: -34.074 flat angles P-C4'-P energy: -22.442 tors. eta vs tors. theta energy: -39.581 Dist. restrs. and SS energy: 1.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -521.013071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.013071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.701516 (E_RNA) where: Base-Base interactions energy: -390.833 where: short stacking energy: -145.001 Base-Backbone interact. energy: 1.246 local terms energy: -133.114634 where: bonds (distance) C4'-P energy: -22.384 bonds (distance) P-C4' energy: -22.271 flat angles C4'-P-C4' energy: -31.805 flat angles P-C4'-P energy: -22.269 tors. eta vs tors. theta energy: -34.387 Dist. restrs. and SS energy: 1.688 (S_DIST_RNA) chem. 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: -499.179352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.179352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.107394 (E_RNA) where: Base-Base interactions energy: -370.630 where: short stacking energy: -140.810 Base-Backbone interact. energy: -0.311 local terms energy: -130.167134 where: bonds (distance) C4'-P energy: -23.279 bonds (distance) P-C4' energy: -28.630 flat angles C4'-P-C4' energy: -15.897 flat angles P-C4'-P energy: -21.936 tors. eta vs tors. theta energy: -40.425 Dist. restrs. and SS energy: 1.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -415.852665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.852665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.536125 (E_RNA) where: Base-Base interactions energy: -305.270 where: short stacking energy: -111.119 Base-Backbone interact. energy: 1.724 local terms energy: -115.990149 where: bonds (distance) C4'-P energy: -24.883 bonds (distance) P-C4' energy: -25.152 flat angles C4'-P-C4' energy: -24.007 flat angles P-C4'-P energy: -18.845 tors. eta vs tors. theta energy: -23.103 Dist. restrs. and SS energy: 3.683 (S_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: 75 Temperature: 1.350000 Total energy: -455.791667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.791667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.144235 (E_RNA) where: Base-Base interactions energy: -342.989 where: short stacking energy: -120.506 Base-Backbone interact. energy: 0.078 local terms energy: -120.233038 where: bonds (distance) C4'-P energy: -17.914 bonds (distance) P-C4' energy: -18.030 flat angles C4'-P-C4' energy: -28.627 flat angles P-C4'-P energy: -19.189 tors. eta vs tors. theta energy: -36.472 Dist. restrs. and SS energy: 7.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -607.369299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.369299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.696153 (E_RNA) where: Base-Base interactions energy: -437.600 where: short stacking energy: -169.240 Base-Backbone interact. energy: -0.011 local terms energy: -170.084646 where: bonds (distance) C4'-P energy: -29.311 bonds (distance) P-C4' energy: -29.864 flat angles C4'-P-C4' energy: -33.904 flat angles P-C4'-P energy: -26.073 tors. eta vs tors. theta energy: -50.932 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: 9 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -592.952046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.952046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.153838 (E_RNA) where: Base-Base interactions energy: -435.512 where: short stacking energy: -170.198 Base-Backbone interact. energy: -0.054 local terms energy: -157.587442 where: bonds (distance) C4'-P energy: -26.876 bonds (distance) P-C4' energy: -23.853 flat angles C4'-P-C4' energy: -32.547 flat angles P-C4'-P energy: -24.576 tors. eta vs tors. theta energy: -49.736 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -587.196998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.196998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.510826 (E_RNA) where: Base-Base interactions energy: -437.012 where: short stacking energy: -169.941 Base-Backbone interact. energy: -0.575 local terms energy: -149.923986 where: bonds (distance) C4'-P energy: -26.296 bonds (distance) P-C4' energy: -25.859 flat angles C4'-P-C4' energy: -30.488 flat angles P-C4'-P energy: -17.120 tors. eta vs tors. theta energy: -50.161 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -558.919613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.919613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.139170 (E_RNA) where: Base-Base interactions energy: -423.295 where: short stacking energy: -158.614 Base-Backbone interact. energy: -0.180 local terms energy: -135.664177 where: bonds (distance) C4'-P energy: -17.053 bonds (distance) P-C4' energy: -21.535 flat angles C4'-P-C4' energy: -28.739 flat angles P-C4'-P energy: -22.826 tors. eta vs tors. theta energy: -45.510 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: 5, replica: 4 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -542.534292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.534292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.101054 (E_RNA) where: Base-Base interactions energy: -400.870 where: short stacking energy: -152.130 Base-Backbone interact. energy: 1.025 local terms energy: -143.255929 where: bonds (distance) C4'-P energy: -25.481 bonds (distance) P-C4' energy: -29.312 flat angles C4'-P-C4' energy: -30.487 flat angles P-C4'-P energy: -19.118 tors. eta vs tors. theta energy: -38.859 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -540.431208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.431208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.823442 (E_RNA) where: Base-Base interactions energy: -392.666 where: short stacking energy: -141.217 Base-Backbone interact. energy: -0.158 local terms energy: -147.999215 where: bonds (distance) C4'-P energy: -31.518 bonds (distance) P-C4' energy: -27.417 flat angles C4'-P-C4' energy: -30.993 flat angles P-C4'-P energy: -18.863 tors. eta vs tors. theta energy: -39.209 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -528.249531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.249531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.657646 (E_RNA) where: Base-Base interactions energy: -392.597 where: short stacking energy: -141.523 Base-Backbone interact. energy: -0.323 local terms energy: -135.737608 where: bonds (distance) C4'-P energy: -19.336 bonds (distance) P-C4' energy: -23.192 flat angles C4'-P-C4' energy: -28.590 flat angles P-C4'-P energy: -24.079 tors. eta vs tors. theta energy: -40.541 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -502.235011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.235011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.244070 (E_RNA) where: Base-Base interactions energy: -374.664 where: short stacking energy: -136.039 Base-Backbone interact. energy: 0.847 local terms energy: -130.427113 where: bonds (distance) C4'-P energy: -20.609 bonds (distance) P-C4' energy: -22.908 flat angles C4'-P-C4' energy: -32.515 flat angles P-C4'-P energy: -19.387 tors. eta vs tors. theta energy: -35.008 Dist. restrs. and SS energy: 2.009 (S_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: 76 Temperature: 1.300000 Total energy: -480.965031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.965031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.324341 (E_RNA) where: Base-Base interactions energy: -373.021 where: short stacking energy: -134.617 Base-Backbone interact. energy: 3.498 local terms energy: -113.801046 where: bonds (distance) C4'-P energy: -21.345 bonds (distance) P-C4' energy: -22.646 flat angles C4'-P-C4' energy: -22.579 flat angles P-C4'-P energy: -12.439 tors. eta vs tors. theta energy: -34.792 Dist. restrs. and SS energy: 2.359 (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: 10 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -398.355602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.355602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.288632 (E_RNA) where: Base-Base interactions energy: -295.916 where: short stacking energy: -96.904 Base-Backbone interact. energy: 3.678 local terms energy: -112.259267 where: bonds (distance) C4'-P energy: -18.589 bonds (distance) P-C4' energy: -25.003 flat angles C4'-P-C4' energy: -24.811 flat angles P-C4'-P energy: -17.956 tors. eta vs tors. theta energy: -25.900 Dist. restrs. and SS energy: 4.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.208 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -608.054483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.054483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.232641 (E_RNA) where: Base-Base interactions energy: -440.486 where: short stacking energy: -171.367 Base-Backbone interact. energy: -0.231 local terms energy: -167.515385 where: bonds (distance) C4'-P energy: -30.485 bonds (distance) P-C4' energy: -26.958 flat angles C4'-P-C4' energy: -34.248 flat angles P-C4'-P energy: -24.781 tors. eta vs tors. theta energy: -51.043 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -597.771842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.771842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.089578 (E_RNA) where: Base-Base interactions energy: -437.597 where: short stacking energy: -167.880 Base-Backbone interact. energy: -0.087 local terms energy: -160.405691 where: bonds (distance) C4'-P energy: -28.599 bonds (distance) P-C4' energy: -29.249 flat angles C4'-P-C4' energy: -30.706 flat angles P-C4'-P energy: -23.145 tors. eta vs tors. theta energy: -48.707 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: 3, replica: 1 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -588.440300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.440300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.618912 (E_RNA) where: Base-Base interactions energy: -425.870 where: short stacking energy: -167.641 Base-Backbone interact. energy: -0.008 local terms energy: -162.752240 where: bonds (distance) C4'-P energy: -25.701 bonds (distance) P-C4' energy: -32.740 flat angles C4'-P-C4' energy: -28.912 flat angles P-C4'-P energy: -25.739 tors. eta vs tors. theta energy: -49.660 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -561.087298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.087298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.853306 (E_RNA) where: Base-Base interactions energy: -410.148 where: short stacking energy: -153.657 Base-Backbone interact. energy: 0.723 local terms energy: -152.428030 where: bonds (distance) C4'-P energy: -28.348 bonds (distance) P-C4' energy: -26.245 flat angles C4'-P-C4' energy: -31.558 flat angles P-C4'-P energy: -22.196 tors. eta vs tors. theta energy: -44.081 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: 5 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -562.112089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.112089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.380401 (E_RNA) where: Base-Base interactions energy: -409.424 where: short stacking energy: -146.981 Base-Backbone interact. energy: -0.192 local terms energy: -152.764194 where: bonds (distance) C4'-P energy: -25.842 bonds (distance) P-C4' energy: -27.593 flat angles C4'-P-C4' energy: -29.532 flat angles P-C4'-P energy: -25.487 tors. eta vs tors. theta energy: -44.312 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -527.001105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.001105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.559216 (E_RNA) where: Base-Base interactions energy: -397.900 where: short stacking energy: -153.692 Base-Backbone interact. energy: 0.693 local terms energy: -132.352084 where: bonds (distance) C4'-P energy: -15.655 bonds (distance) P-C4' energy: -25.422 flat angles C4'-P-C4' energy: -30.385 flat angles P-C4'-P energy: -21.309 tors. eta vs tors. theta energy: -39.581 Dist. restrs. and SS energy: 2.558 (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: 2 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -521.176041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.176041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.932324 (E_RNA) where: Base-Base interactions energy: -380.952 where: short stacking energy: -144.146 Base-Backbone interact. energy: -0.502 local terms energy: -142.478782 where: bonds (distance) C4'-P energy: -31.812 bonds (distance) P-C4' energy: -21.250 flat angles C4'-P-C4' energy: -30.472 flat angles P-C4'-P energy: -16.235 tors. eta vs tors. theta energy: -42.710 Dist. restrs. and SS energy: 2.756 (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: 3 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -487.662443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.662443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.474437 (E_RNA) where: Base-Base interactions energy: -367.313 where: short stacking energy: -137.066 Base-Backbone interact. energy: 2.125 local terms energy: -123.286157 where: bonds (distance) C4'-P energy: -29.009 bonds (distance) P-C4' energy: -20.133 flat angles C4'-P-C4' energy: -27.307 flat angles P-C4'-P energy: -8.652 tors. eta vs tors. theta energy: -38.186 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: 9, replica: 6 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -498.595128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.595128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.237877 (E_RNA) where: Base-Base interactions energy: -370.366 where: short stacking energy: -138.266 Base-Backbone interact. energy: -0.455 local terms energy: -132.416423 where: bonds (distance) C4'-P energy: -14.677 bonds (distance) P-C4' energy: -26.844 flat angles C4'-P-C4' energy: -32.647 flat angles P-C4'-P energy: -18.915 tors. eta vs tors. theta energy: -39.334 Dist. restrs. and SS energy: 4.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -398.184927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.184927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.898168 (E_RNA) where: Base-Base interactions energy: -304.312 where: short stacking energy: -112.316 Base-Backbone interact. energy: 4.812 local terms energy: -102.398346 where: bonds (distance) C4'-P energy: -16.774 bonds (distance) P-C4' energy: -20.407 flat angles C4'-P-C4' energy: -22.319 flat angles P-C4'-P energy: -17.553 tors. eta vs tors. theta energy: -25.346 Dist. restrs. and SS energy: 3.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -604.428034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.428034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.844536 (E_RNA) where: Base-Base interactions energy: -442.992 where: short stacking energy: -172.571 Base-Backbone interact. energy: -0.157 local terms energy: -161.695334 where: bonds (distance) C4'-P energy: -23.381 bonds (distance) P-C4' energy: -32.622 flat angles C4'-P-C4' energy: -31.824 flat angles P-C4'-P energy: -23.688 tors. eta vs tors. theta energy: -50.180 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: 2, replica: 9 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -606.099368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.099368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.237038 (E_RNA) where: Base-Base interactions energy: -445.296 where: short stacking energy: -171.364 Base-Backbone interact. energy: -0.001 local terms energy: -160.939752 where: bonds (distance) C4'-P energy: -27.646 bonds (distance) P-C4' energy: -21.856 flat angles C4'-P-C4' energy: -34.332 flat angles P-C4'-P energy: -25.509 tors. eta vs tors. theta energy: -51.597 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -587.356725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.356725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.383469 (E_RNA) where: Base-Base interactions energy: -436.804 where: short stacking energy: -167.143 Base-Backbone interact. energy: -0.000 local terms energy: -150.579410 where: bonds (distance) C4'-P energy: -24.911 bonds (distance) P-C4' energy: -26.160 flat angles C4'-P-C4' energy: -30.220 flat angles P-C4'-P energy: -21.247 tors. eta vs tors. theta energy: -48.041 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: 4, replica: 4 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -558.305487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.305487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.516599 (E_RNA) where: Base-Base interactions energy: -410.134 where: short stacking energy: -150.875 Base-Backbone interact. energy: 1.904 local terms energy: -151.604242 where: bonds (distance) C4'-P energy: -27.216 bonds (distance) P-C4' energy: -28.989 flat angles C4'-P-C4' energy: -32.973 flat angles P-C4'-P energy: -21.085 tors. eta vs tors. theta energy: -41.341 Dist. restrs. and SS energy: 1.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.318 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -560.047811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.047811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.381190 (E_RNA) where: Base-Base interactions energy: -415.283 where: short stacking energy: -148.819 Base-Backbone interact. energy: -0.225 local terms energy: -145.700976 where: bonds (distance) C4'-P energy: -26.943 bonds (distance) P-C4' energy: -29.500 flat angles C4'-P-C4' energy: -23.996 flat angles P-C4'-P energy: -19.271 tors. eta vs tors. theta energy: -45.992 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.828 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -515.394704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.394704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.844048 (E_RNA) where: Base-Base interactions energy: -372.427 where: short stacking energy: -135.522 Base-Backbone interact. energy: 0.905 local terms energy: -144.322470 where: bonds (distance) C4'-P energy: -26.263 bonds (distance) P-C4' energy: -24.748 flat angles C4'-P-C4' energy: -31.684 flat angles P-C4'-P energy: -21.669 tors. eta vs tors. theta energy: -39.958 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: 2 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -514.062192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.062192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.752840 (E_RNA) where: Base-Base interactions energy: -390.664 where: short stacking energy: -148.275 Base-Backbone interact. energy: 1.139 local terms energy: -125.228023 where: bonds (distance) C4'-P energy: -23.133 bonds (distance) P-C4' energy: -21.929 flat angles C4'-P-C4' energy: -19.451 flat angles P-C4'-P energy: -20.344 tors. eta vs tors. theta energy: -40.372 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: 8, replica: 3 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -462.180626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.180626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.134277 (E_RNA) where: Base-Base interactions energy: -340.019 where: short stacking energy: -125.150 Base-Backbone interact. energy: -0.666 local terms energy: -128.449225 where: bonds (distance) C4'-P energy: -23.623 bonds (distance) P-C4' energy: -22.448 flat angles C4'-P-C4' energy: -29.183 flat angles P-C4'-P energy: -19.564 tors. eta vs tors. theta energy: -33.632 Dist. restrs. and SS energy: 6.954 (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: 6 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -495.738667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.738667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.716687 (E_RNA) where: Base-Base interactions energy: -368.854 where: short stacking energy: -134.404 Base-Backbone interact. energy: -0.851 local terms energy: -130.011778 where: bonds (distance) C4'-P energy: -29.277 bonds (distance) P-C4' energy: -22.325 flat angles C4'-P-C4' energy: -23.226 flat angles P-C4'-P energy: -17.200 tors. eta vs tors. theta energy: -37.983 Dist. restrs. and SS energy: 3.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -413.680759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.680759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.215246 (E_RNA) where: Base-Base interactions energy: -319.105 where: short stacking energy: -106.939 Base-Backbone interact. energy: 2.296 local terms energy: -105.406308 where: bonds (distance) C4'-P energy: -16.384 bonds (distance) P-C4' energy: -24.380 flat angles C4'-P-C4' energy: -23.147 flat angles P-C4'-P energy: -15.816 tors. eta vs tors. theta energy: -25.679 Dist. restrs. and SS energy: 8.534 (S_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: 79 Temperature: 0.900000 Total energy: -604.253366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.253366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.648620 (E_RNA) where: Base-Base interactions energy: -440.700 where: short stacking energy: -171.207 Base-Backbone interact. energy: -0.183 local terms energy: -163.765966 where: bonds (distance) C4'-P energy: -29.035 bonds (distance) P-C4' energy: -28.537 flat angles C4'-P-C4' energy: -31.660 flat angles P-C4'-P energy: -23.819 tors. eta vs tors. theta energy: -50.714 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: 9 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -594.105009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.105009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.476227 (E_RNA) where: Base-Base interactions energy: -442.898 where: short stacking energy: -170.824 Base-Backbone interact. energy: -0.001 local terms energy: -151.576344 where: bonds (distance) C4'-P energy: -15.528 bonds (distance) P-C4' energy: -29.573 flat angles C4'-P-C4' energy: -35.335 flat angles P-C4'-P energy: -24.263 tors. eta vs tors. theta energy: -46.877 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: 1 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -587.486507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.486507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.712875 (E_RNA) where: Base-Base interactions energy: -436.462 where: short stacking energy: -167.076 Base-Backbone interact. energy: -0.001 local terms energy: -152.854398 where: bonds (distance) C4'-P energy: -20.404 bonds (distance) P-C4' energy: -24.778 flat angles C4'-P-C4' energy: -33.953 flat angles P-C4'-P energy: -23.663 tors. eta vs tors. theta energy: -50.057 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.604 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -565.541078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.541078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.720596 (E_RNA) where: Base-Base interactions energy: -414.223 where: short stacking energy: -157.769 Base-Backbone interact. energy: -0.437 local terms energy: -151.413615 where: bonds (distance) C4'-P energy: -28.847 bonds (distance) P-C4' energy: -26.215 flat angles C4'-P-C4' energy: -26.526 flat angles P-C4'-P energy: -23.543 tors. eta vs tors. theta energy: -46.283 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.353 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -537.868123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.868123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.799960 (E_RNA) where: Base-Base interactions energy: -403.597 where: short stacking energy: -155.209 Base-Backbone interact. energy: 2.452 local terms energy: -139.197791 where: bonds (distance) C4'-P energy: -20.362 bonds (distance) P-C4' energy: -27.944 flat angles C4'-P-C4' energy: -32.040 flat angles P-C4'-P energy: -21.900 tors. eta vs tors. theta energy: -36.951 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.544 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -512.820563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.820563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.936583 (E_RNA) where: Base-Base interactions energy: -378.851 where: short stacking energy: -146.053 Base-Backbone interact. energy: 0.475 local terms energy: -135.559802 where: bonds (distance) C4'-P energy: -28.213 bonds (distance) P-C4' energy: -21.625 flat angles C4'-P-C4' energy: -25.134 flat angles P-C4'-P energy: -19.376 tors. eta vs tors. theta energy: -41.212 Dist. restrs. and SS energy: 1.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -506.780761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.780761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.386107 (E_RNA) where: Base-Base interactions energy: -377.534 where: short stacking energy: -144.612 Base-Backbone interact. energy: -0.942 local terms energy: -128.909476 where: bonds (distance) C4'-P energy: -16.892 bonds (distance) P-C4' energy: -25.540 flat angles C4'-P-C4' energy: -29.878 flat angles P-C4'-P energy: -17.311 tors. eta vs tors. theta energy: -39.289 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: 8, replica: 3 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -489.563890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.563890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.412042 (E_RNA) where: Base-Base interactions energy: -369.612 where: short stacking energy: -140.745 Base-Backbone interact. energy: -0.353 local terms energy: -123.447580 where: bonds (distance) C4'-P energy: -17.151 bonds (distance) P-C4' energy: -18.428 flat angles C4'-P-C4' energy: -30.690 flat angles P-C4'-P energy: -22.320 tors. eta vs tors. theta energy: -34.859 Dist. restrs. and SS energy: 3.848 (S_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: -491.421427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.421427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.482186 (E_RNA) where: Base-Base interactions energy: -373.306 where: short stacking energy: -130.442 Base-Backbone interact. energy: 3.150 local terms energy: -123.326619 where: bonds (distance) C4'-P energy: -25.011 bonds (distance) P-C4' energy: -25.690 flat angles C4'-P-C4' energy: -24.163 flat angles P-C4'-P energy: -13.018 tors. eta vs tors. theta energy: -35.445 Dist. restrs. and SS energy: 2.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -382.315995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.315995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.921806 (E_RNA) where: Base-Base interactions energy: -285.323 where: short stacking energy: -101.335 Base-Backbone interact. energy: -0.254 local terms energy: -103.344292 where: bonds (distance) C4'-P energy: -16.357 bonds (distance) P-C4' energy: -25.231 flat angles C4'-P-C4' energy: -23.794 flat angles P-C4'-P energy: -15.268 tors. eta vs tors. theta energy: -22.694 Dist. restrs. and SS energy: 6.606 (S_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: -612.335902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.335902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.650159 (E_RNA) where: Base-Base interactions energy: -436.630 where: short stacking energy: -172.180 Base-Backbone interact. energy: -0.000 local terms energy: -176.019409 where: bonds (distance) C4'-P energy: -36.058 bonds (distance) P-C4' energy: -30.906 flat angles C4'-P-C4' energy: -30.429 flat angles P-C4'-P energy: -26.786 tors. eta vs tors. theta energy: -51.839 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -597.245162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.245162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.527729 (E_RNA) where: Base-Base interactions energy: -440.918 where: short stacking energy: -168.272 Base-Backbone interact. energy: -0.124 local terms energy: -156.486407 where: bonds (distance) C4'-P energy: -22.231 bonds (distance) P-C4' energy: -29.113 flat angles C4'-P-C4' energy: -34.807 flat angles P-C4'-P energy: -20.517 tors. eta vs tors. theta energy: -49.818 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: 1 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -596.372430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.372430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.539271 (E_RNA) where: Base-Base interactions energy: -441.424 where: short stacking energy: -171.249 Base-Backbone interact. energy: -0.004 local terms energy: -155.744044 where: bonds (distance) C4'-P energy: -26.385 bonds (distance) P-C4' energy: -27.238 flat angles C4'-P-C4' energy: -29.383 flat angles P-C4'-P energy: -23.962 tors. eta vs tors. theta energy: -48.777 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.633 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -566.694314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.694314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.843636 (E_RNA) where: Base-Base interactions energy: -416.504 where: short stacking energy: -161.241 Base-Backbone interact. energy: -0.336 local terms energy: -150.278873 where: bonds (distance) C4'-P energy: -31.316 bonds (distance) P-C4' energy: -27.763 flat angles C4'-P-C4' energy: -29.323 flat angles P-C4'-P energy: -18.254 tors. eta vs tors. theta energy: -43.623 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -512.688612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.688612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.617984 (E_RNA) where: Base-Base interactions energy: -382.422 where: short stacking energy: -140.532 Base-Backbone interact. energy: 0.380 local terms energy: -133.576139 where: bonds (distance) C4'-P energy: -23.395 bonds (distance) P-C4' energy: -19.550 flat angles C4'-P-C4' energy: -29.577 flat angles P-C4'-P energy: -21.132 tors. eta vs tors. theta energy: -39.923 Dist. restrs. and SS energy: 2.929 (S_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: 80 Temperature: 1.150000 Total energy: -537.990859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.990859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.881187 (E_RNA) where: Base-Base interactions energy: -401.368 where: short stacking energy: -147.912 Base-Backbone interact. energy: 0.864 local terms energy: -140.477778 where: bonds (distance) C4'-P energy: -27.025 bonds (distance) P-C4' energy: -27.650 flat angles C4'-P-C4' energy: -27.393 flat angles P-C4'-P energy: -18.523 tors. eta vs tors. theta energy: -39.886 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.101 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -487.848380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.848380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.228938 (E_RNA) where: Base-Base interactions energy: -359.026 where: short stacking energy: -128.576 Base-Backbone interact. energy: 4.244 local terms energy: -134.446099 where: bonds (distance) C4'-P energy: -25.821 bonds (distance) P-C4' energy: -25.599 flat angles C4'-P-C4' energy: -27.469 flat angles P-C4'-P energy: -18.146 tors. eta vs tors. theta energy: -37.411 Dist. restrs. and SS energy: 1.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -520.382274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.382274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.899560 (E_RNA) where: Base-Base interactions energy: -375.639 where: short stacking energy: -138.023 Base-Backbone interact. energy: -0.183 local terms energy: -146.077077 where: bonds (distance) C4'-P energy: -28.399 bonds (distance) P-C4' energy: -21.900 flat angles C4'-P-C4' energy: -32.588 flat angles P-C4'-P energy: -22.672 tors. eta vs tors. theta energy: -40.518 Dist. restrs. and SS energy: 1.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -491.656054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.656054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.818585 (E_RNA) where: Base-Base interactions energy: -366.257 where: short stacking energy: -132.166 Base-Backbone interact. energy: 3.230 local terms energy: -131.791852 where: bonds (distance) C4'-P energy: -22.666 bonds (distance) P-C4' energy: -21.417 flat angles C4'-P-C4' energy: -26.896 flat angles P-C4'-P energy: -21.646 tors. eta vs tors. theta energy: -39.167 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: 10, replica: 10 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -393.382963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.382963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.897015 (E_RNA) where: Base-Base interactions energy: -290.894 where: short stacking energy: -107.139 Base-Backbone interact. energy: 0.623 local terms energy: -107.625892 where: bonds (distance) C4'-P energy: -25.461 bonds (distance) P-C4' energy: -14.303 flat angles C4'-P-C4' energy: -26.757 flat angles P-C4'-P energy: -18.290 tors. eta vs tors. theta energy: -22.814 Dist. restrs. and SS energy: 4.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -613.945338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.945338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.007076 (E_RNA) where: Base-Base interactions energy: -443.565 where: short stacking energy: -171.320 Base-Backbone interact. energy: -0.001 local terms energy: -170.440981 where: bonds (distance) C4'-P energy: -28.343 bonds (distance) P-C4' energy: -33.190 flat angles C4'-P-C4' energy: -33.494 flat angles P-C4'-P energy: -23.819 tors. eta vs tors. theta energy: -51.595 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: 81 Temperature: 0.950000 Total energy: -582.308880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.308880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.778483 (E_RNA) where: Base-Base interactions energy: -426.310 where: short stacking energy: -166.843 Base-Backbone interact. energy: -0.000 local terms energy: -156.983602 where: bonds (distance) C4'-P energy: -27.138 bonds (distance) P-C4' energy: -29.929 flat angles C4'-P-C4' energy: -31.652 flat angles P-C4'-P energy: -20.632 tors. eta vs tors. theta energy: -47.632 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.516 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -602.294933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.294933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.621125 (E_RNA) where: Base-Base interactions energy: -435.367 where: short stacking energy: -167.896 Base-Backbone interact. energy: -0.001 local terms energy: -167.252818 where: bonds (distance) C4'-P energy: -25.342 bonds (distance) P-C4' energy: -30.403 flat angles C4'-P-C4' energy: -33.453 flat angles P-C4'-P energy: -26.459 tors. eta vs tors. theta energy: -51.596 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: 5 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -567.089148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.089148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.269565 (E_RNA) where: Base-Base interactions energy: -420.220 where: short stacking energy: -157.066 Base-Backbone interact. energy: -0.221 local terms energy: -146.828466 where: bonds (distance) C4'-P energy: -26.231 bonds (distance) P-C4' energy: -30.048 flat angles C4'-P-C4' energy: -29.995 flat angles P-C4'-P energy: -15.367 tors. eta vs tors. theta energy: -45.186 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -531.680417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.680417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.018189 (E_RNA) where: Base-Base interactions energy: -397.839 where: short stacking energy: -144.737 Base-Backbone interact. energy: 0.088 local terms energy: -134.267684 where: bonds (distance) C4'-P energy: -22.547 bonds (distance) P-C4' energy: -25.046 flat angles C4'-P-C4' energy: -25.571 flat angles P-C4'-P energy: -20.221 tors. eta vs tors. theta energy: -40.882 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: 6, replica: 4 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -547.209717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.209717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.679736 (E_RNA) where: Base-Base interactions energy: -411.125 where: short stacking energy: -154.299 Base-Backbone interact. energy: 3.506 local terms energy: -140.061144 where: bonds (distance) C4'-P energy: -22.634 bonds (distance) P-C4' energy: -23.407 flat angles C4'-P-C4' energy: -30.072 flat angles P-C4'-P energy: -23.247 tors. eta vs tors. theta energy: -40.702 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: 3 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -493.968442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.968442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.388822 (E_RNA) where: Base-Base interactions energy: -366.254 where: short stacking energy: -133.557 Base-Backbone interact. energy: -2.132 local terms energy: -128.002734 where: bonds (distance) C4'-P energy: -16.686 bonds (distance) P-C4' energy: -26.693 flat angles C4'-P-C4' energy: -29.400 flat angles P-C4'-P energy: -14.870 tors. eta vs tors. theta energy: -40.354 Dist. restrs. and SS energy: 2.420 (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: 6 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -504.987174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.987174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.563082 (E_RNA) where: Base-Base interactions energy: -378.519 where: short stacking energy: -138.449 Base-Backbone interact. energy: 4.145 local terms energy: -131.189140 where: bonds (distance) C4'-P energy: -21.847 bonds (distance) P-C4' energy: -19.577 flat angles C4'-P-C4' energy: -30.255 flat angles P-C4'-P energy: -20.163 tors. eta vs tors. theta energy: -39.348 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: 9, replica: 8 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -491.231344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.231344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.472544 (E_RNA) where: Base-Base interactions energy: -363.508 where: short stacking energy: -131.254 Base-Backbone interact. energy: 1.014 local terms energy: -130.978878 where: bonds (distance) C4'-P energy: -25.484 bonds (distance) P-C4' energy: -30.992 flat angles C4'-P-C4' energy: -25.279 flat angles P-C4'-P energy: -12.794 tors. eta vs tors. theta energy: -36.430 Dist. restrs. and SS energy: 2.241 (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: 10 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -398.728676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.728676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.101342 (E_RNA) where: Base-Base interactions energy: -308.887 where: short stacking energy: -104.430 Base-Backbone interact. energy: 4.667 local terms energy: -101.881300 where: bonds (distance) C4'-P energy: -16.882 bonds (distance) P-C4' energy: -26.543 flat angles C4'-P-C4' energy: -24.244 flat angles P-C4'-P energy: -12.420 tors. eta vs tors. theta energy: -21.792 Dist. restrs. and SS energy: 7.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -595.028906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.028906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.250522 (E_RNA) where: Base-Base interactions energy: -438.056 where: short stacking energy: -166.673 Base-Backbone interact. energy: -0.003 local terms energy: -157.191640 where: bonds (distance) C4'-P energy: -23.485 bonds (distance) P-C4' energy: -29.734 flat angles C4'-P-C4' energy: -31.667 flat angles P-C4'-P energy: -24.619 tors. eta vs tors. theta energy: -47.687 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: 9 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -607.276772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.276772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.524385 (E_RNA) where: Base-Base interactions energy: -442.660 where: short stacking energy: -173.778 Base-Backbone interact. energy: -0.002 local terms energy: -164.862680 where: bonds (distance) C4'-P energy: -26.478 bonds (distance) P-C4' energy: -31.899 flat angles C4'-P-C4' energy: -29.405 flat angles P-C4'-P energy: -26.286 tors. eta vs tors. theta energy: -50.795 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -593.288501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.288501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.576418 (E_RNA) where: Base-Base interactions energy: -429.076 where: short stacking energy: -161.754 Base-Backbone interact. energy: -0.001 local terms energy: -164.499448 where: bonds (distance) C4'-P energy: -27.281 bonds (distance) P-C4' energy: -27.385 flat angles C4'-P-C4' energy: -34.685 flat angles P-C4'-P energy: -25.416 tors. eta vs tors. theta energy: -49.732 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -560.535841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.535841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.955271 (E_RNA) where: Base-Base interactions energy: -423.141 where: short stacking energy: -159.686 Base-Backbone interact. energy: -0.456 local terms energy: -137.358696 where: bonds (distance) C4'-P energy: -23.752 bonds (distance) P-C4' energy: -31.467 flat angles C4'-P-C4' energy: -24.050 flat angles P-C4'-P energy: -16.451 tors. eta vs tors. theta energy: -41.638 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -551.225697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.225697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.634305 (E_RNA) where: Base-Base interactions energy: -407.283 where: short stacking energy: -143.828 Base-Backbone interact. energy: 1.530 local terms energy: -145.968173 where: bonds (distance) C4'-P energy: -30.037 bonds (distance) P-C4' energy: -24.535 flat angles C4'-P-C4' energy: -31.155 flat angles P-C4'-P energy: -20.516 tors. eta vs tors. theta energy: -39.725 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -511.067067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.067067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.780882 (E_RNA) where: Base-Base interactions energy: -374.609 where: short stacking energy: -140.445 Base-Backbone interact. energy: -0.742 local terms energy: -139.429395 where: bonds (distance) C4'-P energy: -18.673 bonds (distance) P-C4' energy: -29.905 flat angles C4'-P-C4' energy: -30.604 flat angles P-C4'-P energy: -21.545 tors. eta vs tors. theta energy: -38.703 Dist. restrs. and SS energy: 3.714 (S_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: 82 Temperature: 1.200000 Total energy: -503.698212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.698212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.693671 (E_RNA) where: Base-Base interactions energy: -374.104 where: short stacking energy: -141.226 Base-Backbone interact. energy: -0.604 local terms energy: -130.985247 where: bonds (distance) C4'-P energy: -25.407 bonds (distance) P-C4' energy: -21.571 flat angles C4'-P-C4' energy: -25.743 flat angles P-C4'-P energy: -17.806 tors. eta vs tors. theta energy: -40.458 Dist. restrs. and SS energy: 1.995 (S_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: 82 Temperature: 1.250000 Total energy: -494.833095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.833095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.577018 (E_RNA) where: Base-Base interactions energy: -372.192 where: short stacking energy: -133.554 Base-Backbone interact. energy: 2.064 local terms energy: -128.449531 where: bonds (distance) C4'-P energy: -21.379 bonds (distance) P-C4' energy: -24.798 flat angles C4'-P-C4' energy: -28.878 flat angles P-C4'-P energy: -17.243 tors. eta vs tors. theta energy: -36.151 Dist. restrs. and SS energy: 3.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -493.243347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.243347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.026911 (E_RNA) where: Base-Base interactions energy: -383.320 where: short stacking energy: -136.215 Base-Backbone interact. energy: -0.475 local terms energy: -116.231702 where: bonds (distance) C4'-P energy: -14.891 bonds (distance) P-C4' energy: -18.566 flat angles C4'-P-C4' energy: -27.853 flat angles P-C4'-P energy: -16.524 tors. eta vs tors. theta energy: -38.398 Dist. restrs. and SS energy: 6.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -411.502173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.502173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.808124 (E_RNA) where: Base-Base interactions energy: -298.128 where: short stacking energy: -112.138 Base-Backbone interact. energy: 0.316 local terms energy: -118.995996 where: bonds (distance) C4'-P energy: -26.779 bonds (distance) P-C4' energy: -23.059 flat angles C4'-P-C4' energy: -27.920 flat angles P-C4'-P energy: -17.149 tors. eta vs tors. theta energy: -24.090 Dist. restrs. and SS energy: 5.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -593.869999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.869999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.067244 (E_RNA) where: Base-Base interactions energy: -431.063 where: short stacking energy: -166.854 Base-Backbone interact. energy: -0.042 local terms energy: -162.963032 where: bonds (distance) C4'-P energy: -28.819 bonds (distance) P-C4' energy: -27.482 flat angles C4'-P-C4' energy: -31.649 flat angles P-C4'-P energy: -25.366 tors. eta vs tors. theta energy: -49.647 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: 7 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -601.518628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.518628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.095695 (E_RNA) where: Base-Base interactions energy: -438.211 where: short stacking energy: -176.566 Base-Backbone interact. energy: -0.003 local terms energy: -163.881772 where: bonds (distance) C4'-P energy: -28.376 bonds (distance) P-C4' energy: -25.355 flat angles C4'-P-C4' energy: -35.559 flat angles P-C4'-P energy: -23.321 tors. eta vs tors. theta energy: -51.270 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: 3, replica: 9 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -592.169721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.169721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.602536 (E_RNA) where: Base-Base interactions energy: -429.888 where: short stacking energy: -169.046 Base-Backbone interact. energy: -0.014 local terms energy: -162.700432 where: bonds (distance) C4'-P energy: -28.934 bonds (distance) P-C4' energy: -32.040 flat angles C4'-P-C4' energy: -31.046 flat angles P-C4'-P energy: -21.130 tors. eta vs tors. theta energy: -49.550 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -554.247274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.247274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.907982 (E_RNA) where: Base-Base interactions energy: -409.008 where: short stacking energy: -147.705 Base-Backbone interact. energy: -0.375 local terms energy: -145.525017 where: bonds (distance) C4'-P energy: -26.781 bonds (distance) P-C4' energy: -33.042 flat angles C4'-P-C4' energy: -27.664 flat angles P-C4'-P energy: -19.382 tors. eta vs tors. theta energy: -38.657 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: 5, replica: 5 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -560.949162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.949162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.619094 (E_RNA) where: Base-Base interactions energy: -413.626 where: short stacking energy: -157.391 Base-Backbone interact. energy: -0.940 local terms energy: -147.052447 where: bonds (distance) C4'-P energy: -22.285 bonds (distance) P-C4' energy: -22.253 flat angles C4'-P-C4' energy: -32.910 flat angles P-C4'-P energy: -24.389 tors. eta vs tors. theta energy: -45.216 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: 6 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -520.440504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.440504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.627840 (E_RNA) where: Base-Base interactions energy: -391.518 where: short stacking energy: -146.933 Base-Backbone interact. energy: 0.293 local terms energy: -130.402636 where: bonds (distance) C4'-P energy: -21.812 bonds (distance) P-C4' energy: -24.308 flat angles C4'-P-C4' energy: -29.612 flat angles P-C4'-P energy: -14.498 tors. eta vs tors. theta energy: -40.173 Dist. restrs. and SS energy: 1.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -517.593865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.593865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.019341 (E_RNA) where: Base-Base interactions energy: -396.149 where: short stacking energy: -141.949 Base-Backbone interact. energy: 4.751 local terms energy: -126.620672 where: bonds (distance) C4'-P energy: -19.853 bonds (distance) P-C4' energy: -16.245 flat angles C4'-P-C4' energy: -30.292 flat angles P-C4'-P energy: -19.325 tors. eta vs tors. theta energy: -40.906 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: 8 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -522.534393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.534393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.958232 (E_RNA) where: Base-Base interactions energy: -387.683 where: short stacking energy: -138.081 Base-Backbone interact. energy: -0.654 local terms energy: -134.621261 where: bonds (distance) C4'-P energy: -22.975 bonds (distance) P-C4' energy: -25.221 flat angles C4'-P-C4' energy: -29.890 flat angles P-C4'-P energy: -18.129 tors. eta vs tors. theta energy: -38.406 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: 9, replica: 3 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -479.988546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.988546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.090598 (E_RNA) where: Base-Base interactions energy: -355.884 where: short stacking energy: -131.136 Base-Backbone interact. energy: 1.621 local terms energy: -128.827614 where: bonds (distance) C4'-P energy: -19.771 bonds (distance) P-C4' energy: -23.705 flat angles C4'-P-C4' energy: -29.324 flat angles P-C4'-P energy: -17.374 tors. eta vs tors. theta energy: -38.653 Dist. restrs. and SS energy: 3.102 (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: 10 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -410.226246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.226246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.404547 (E_RNA) where: Base-Base interactions energy: -308.551 where: short stacking energy: -103.566 Base-Backbone interact. energy: 0.530 local terms energy: -107.383443 where: bonds (distance) C4'-P energy: -22.572 bonds (distance) P-C4' energy: -21.619 flat angles C4'-P-C4' energy: -22.397 flat angles P-C4'-P energy: -12.753 tors. eta vs tors. theta energy: -28.042 Dist. restrs. and SS energy: 5.178 (S_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: 84 Temperature: 0.900000 Total energy: -601.583060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.583060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.848181 (E_RNA) where: Base-Base interactions energy: -434.470 where: short stacking energy: -167.903 Base-Backbone interact. energy: -0.286 local terms energy: -167.223230 where: bonds (distance) C4'-P energy: -28.989 bonds (distance) P-C4' energy: -32.006 flat angles C4'-P-C4' energy: -31.642 flat angles P-C4'-P energy: -24.525 tors. eta vs tors. theta energy: -50.062 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -596.146553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.146553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.727485 (E_RNA) where: Base-Base interactions energy: -434.477 where: short stacking energy: -167.293 Base-Backbone interact. energy: -0.000 local terms energy: -162.250319 where: bonds (distance) C4'-P energy: -31.898 bonds (distance) P-C4' energy: -23.892 flat angles C4'-P-C4' energy: -31.190 flat angles P-C4'-P energy: -25.280 tors. eta vs tors. theta energy: -49.990 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -560.170213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.170213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.225164 (E_RNA) where: Base-Base interactions energy: -417.978 where: short stacking energy: -154.043 Base-Backbone interact. energy: 0.675 local terms energy: -142.941605 where: bonds (distance) C4'-P energy: -22.245 bonds (distance) P-C4' energy: -21.664 flat angles C4'-P-C4' energy: -32.625 flat angles P-C4'-P energy: -23.497 tors. eta vs tors. theta energy: -42.911 Dist. restrs. and SS energy: 0.055 (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: 9 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -587.107409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.107409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.235181 (E_RNA) where: Base-Base interactions energy: -433.891 where: short stacking energy: -164.753 Base-Backbone interact. energy: -0.211 local terms energy: -153.133190 where: bonds (distance) C4'-P energy: -19.588 bonds (distance) P-C4' energy: -28.257 flat angles C4'-P-C4' energy: -34.766 flat angles P-C4'-P energy: -22.143 tors. eta vs tors. theta energy: -48.379 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -559.151460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.151460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.230657 (E_RNA) where: Base-Base interactions energy: -414.750 where: short stacking energy: -149.738 Base-Backbone interact. energy: -0.550 local terms energy: -143.931037 where: bonds (distance) C4'-P energy: -24.103 bonds (distance) P-C4' energy: -24.888 flat angles C4'-P-C4' energy: -32.131 flat angles P-C4'-P energy: -18.170 tors. eta vs tors. theta energy: -44.638 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -516.058928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.058928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.199853 (E_RNA) where: Base-Base interactions energy: -381.408 where: short stacking energy: -138.033 Base-Backbone interact. energy: -0.090 local terms energy: -136.701901 where: bonds (distance) C4'-P energy: -28.102 bonds (distance) P-C4' energy: -26.471 flat angles C4'-P-C4' energy: -27.529 flat angles P-C4'-P energy: -20.966 tors. eta vs tors. theta energy: -33.634 Dist. restrs. and SS energy: 2.141 (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: 8 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -510.034398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.034398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.837360 (E_RNA) where: Base-Base interactions energy: -375.958 where: short stacking energy: -138.956 Base-Backbone interact. energy: -1.628 local terms energy: -133.251415 where: bonds (distance) C4'-P energy: -28.685 bonds (distance) P-C4' energy: -23.773 flat angles C4'-P-C4' energy: -26.875 flat angles P-C4'-P energy: -19.890 tors. eta vs tors. theta energy: -34.028 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: 8, replica: 2 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -507.746725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.746725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.473019 (E_RNA) where: Base-Base interactions energy: -386.453 where: short stacking energy: -138.884 Base-Backbone interact. energy: 3.334 local terms energy: -125.353880 where: bonds (distance) C4'-P energy: -18.100 bonds (distance) P-C4' energy: -20.164 flat angles C4'-P-C4' energy: -27.611 flat angles P-C4'-P energy: -20.243 tors. eta vs tors. theta energy: -39.236 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: 9, replica: 10 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -410.921273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.921273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.276255 (E_RNA) where: Base-Base interactions energy: -311.809 where: short stacking energy: -112.942 Base-Backbone interact. energy: 1.333 local terms energy: -104.800784 where: bonds (distance) C4'-P energy: -20.888 bonds (distance) P-C4' energy: -20.759 flat angles C4'-P-C4' energy: -18.799 flat angles P-C4'-P energy: -14.233 tors. eta vs tors. theta energy: -30.122 Dist. restrs. and SS energy: 4.355 (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: 3 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -463.313653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.313653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.194557 (E_RNA) where: Base-Base interactions energy: -348.756 where: short stacking energy: -126.854 Base-Backbone interact. energy: 0.711 local terms energy: -120.150162 where: bonds (distance) C4'-P energy: -22.798 bonds (distance) P-C4' energy: -25.746 flat angles C4'-P-C4' energy: -25.706 flat angles P-C4'-P energy: -11.636 tors. eta vs tors. theta energy: -34.264 Dist. restrs. and SS energy: 4.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -602.428944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.428944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.710337 (E_RNA) where: Base-Base interactions energy: -435.556 where: short stacking energy: -166.521 Base-Backbone interact. energy: -0.004 local terms energy: -167.150656 where: bonds (distance) C4'-P energy: -31.115 bonds (distance) P-C4' energy: -28.246 flat angles C4'-P-C4' energy: -30.815 flat angles P-C4'-P energy: -24.791 tors. eta vs tors. theta energy: -52.184 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: 7 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -601.406371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.406371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.431131 (E_RNA) where: Base-Base interactions energy: -438.084 where: short stacking energy: -170.062 Base-Backbone interact. energy: -0.002 local terms energy: -163.345567 where: bonds (distance) C4'-P energy: -32.154 bonds (distance) P-C4' energy: -27.743 flat angles C4'-P-C4' energy: -32.261 flat angles P-C4'-P energy: -22.244 tors. eta vs tors. theta energy: -48.944 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: 4 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -561.698532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.698532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.871584 (E_RNA) where: Base-Base interactions energy: -423.071 where: short stacking energy: -162.167 Base-Backbone interact. energy: -0.310 local terms energy: -138.491233 where: bonds (distance) C4'-P energy: -21.158 bonds (distance) P-C4' energy: -31.806 flat angles C4'-P-C4' energy: -29.140 flat angles P-C4'-P energy: -14.226 tors. eta vs tors. theta energy: -42.162 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: 9 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -590.059472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.059472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.620238 (E_RNA) where: Base-Base interactions energy: -426.090 where: short stacking energy: -164.536 Base-Backbone interact. energy: -0.001 local terms energy: -164.530185 where: bonds (distance) C4'-P energy: -25.298 bonds (distance) P-C4' energy: -27.421 flat angles C4'-P-C4' energy: -37.422 flat angles P-C4'-P energy: -23.019 tors. eta vs tors. theta energy: -51.369 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: 5, replica: 5 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -560.714036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.714036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.270328 (E_RNA) where: Base-Base interactions energy: -407.032 where: short stacking energy: -154.129 Base-Backbone interact. energy: -0.477 local terms energy: -154.125512 where: bonds (distance) C4'-P energy: -25.908 bonds (distance) P-C4' energy: -26.614 flat angles C4'-P-C4' energy: -28.639 flat angles P-C4'-P energy: -26.060 tors. eta vs tors. theta energy: -46.904 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.364 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -526.363198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.363198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.745843 (E_RNA) where: Base-Base interactions energy: -381.028 where: short stacking energy: -138.313 Base-Backbone interact. energy: -0.294 local terms energy: -145.423369 where: bonds (distance) C4'-P energy: -25.606 bonds (distance) P-C4' energy: -28.732 flat angles C4'-P-C4' energy: -29.258 flat angles P-C4'-P energy: -22.792 tors. eta vs tors. theta energy: -39.035 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: 6 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -530.628958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.628958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.804332 (E_RNA) where: Base-Base interactions energy: -382.711 where: short stacking energy: -145.243 Base-Backbone interact. energy: -1.082 local terms energy: -149.012092 where: bonds (distance) C4'-P energy: -27.825 bonds (distance) P-C4' energy: -29.345 flat angles C4'-P-C4' energy: -30.350 flat angles P-C4'-P energy: -19.256 tors. eta vs tors. theta energy: -42.238 Dist. restrs. and SS energy: 2.175 (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: 2 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -510.425977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.425977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.737258 (E_RNA) where: Base-Base interactions energy: -384.183 where: short stacking energy: -144.329 Base-Backbone interact. energy: 0.579 local terms energy: -128.133391 where: bonds (distance) C4'-P energy: -24.099 bonds (distance) P-C4' energy: -15.507 flat angles C4'-P-C4' energy: -27.211 flat angles P-C4'-P energy: -22.254 tors. eta vs tors. theta energy: -39.062 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: 9, replica: 10 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -412.939227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.939227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.470833 (E_RNA) where: Base-Base interactions energy: -314.531 where: short stacking energy: -119.268 Base-Backbone interact. energy: 3.308 local terms energy: -106.248382 where: bonds (distance) C4'-P energy: -22.136 bonds (distance) P-C4' energy: -22.274 flat angles C4'-P-C4' energy: -21.661 flat angles P-C4'-P energy: -16.482 tors. eta vs tors. theta energy: -23.696 Dist. restrs. and SS energy: 4.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -424.206984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.206984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.296186 (E_RNA) where: Base-Base interactions energy: -338.597 where: short stacking energy: -126.775 Base-Backbone interact. energy: -0.375 local terms energy: -97.323664 where: bonds (distance) C4'-P energy: -18.833 bonds (distance) P-C4' energy: -15.207 flat angles C4'-P-C4' energy: -19.761 flat angles P-C4'-P energy: -10.566 tors. eta vs tors. theta energy: -32.957 Dist. restrs. and SS energy: 12.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -609.803209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.803209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.082403 (E_RNA) where: Base-Base interactions energy: -446.223 where: short stacking energy: -172.290 Base-Backbone interact. energy: -0.042 local terms energy: -163.971887 where: bonds (distance) C4'-P energy: -26.901 bonds (distance) P-C4' energy: -27.277 flat angles C4'-P-C4' energy: -35.218 flat angles P-C4'-P energy: -26.030 tors. eta vs tors. theta energy: -48.547 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -605.425505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.425505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.190847 (E_RNA) where: Base-Base interactions energy: -444.738 where: short stacking energy: -172.874 Base-Backbone interact. energy: -0.042 local terms energy: -161.410831 where: bonds (distance) C4'-P energy: -27.119 bonds (distance) P-C4' energy: -26.577 flat angles C4'-P-C4' energy: -31.655 flat angles P-C4'-P energy: -23.890 tors. eta vs tors. theta energy: -52.171 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: 3, replica: 9 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -593.338584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.338584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.607409 (E_RNA) where: Base-Base interactions energy: -429.292 where: short stacking energy: -162.151 Base-Backbone interact. energy: -0.000 local terms energy: -164.314996 where: bonds (distance) C4'-P energy: -26.217 bonds (distance) P-C4' energy: -31.580 flat angles C4'-P-C4' energy: -34.167 flat angles P-C4'-P energy: -20.211 tors. eta vs tors. theta energy: -52.140 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: 4, replica: 4 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -557.042011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.042011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.073352 (E_RNA) where: Base-Base interactions energy: -408.477 where: short stacking energy: -153.612 Base-Backbone interact. energy: -0.597 local terms energy: -150.175807 where: bonds (distance) C4'-P energy: -23.487 bonds (distance) P-C4' energy: -33.507 flat angles C4'-P-C4' energy: -30.827 flat angles P-C4'-P energy: -22.610 tors. eta vs tors. theta energy: -39.744 Dist. restrs. and SS energy: 1.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.177 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -555.922449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.922449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.278537 (E_RNA) where: Base-Base interactions energy: -411.277 where: short stacking energy: -153.545 Base-Backbone interact. energy: -0.361 local terms energy: -144.640834 where: bonds (distance) C4'-P energy: -22.723 bonds (distance) P-C4' energy: -32.661 flat angles C4'-P-C4' energy: -28.024 flat angles P-C4'-P energy: -15.905 tors. eta vs tors. theta energy: -45.328 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -515.129359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.129359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.426357 (E_RNA) where: Base-Base interactions energy: -389.083 where: short stacking energy: -140.117 Base-Backbone interact. energy: 1.106 local terms energy: -127.449237 where: bonds (distance) C4'-P energy: -19.753 bonds (distance) P-C4' energy: -21.034 flat angles C4'-P-C4' energy: -26.886 flat angles P-C4'-P energy: -20.711 tors. eta vs tors. theta energy: -39.065 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -527.625052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.625052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.376211 (E_RNA) where: Base-Base interactions energy: -400.060 where: short stacking energy: -141.095 Base-Backbone interact. energy: 0.951 local terms energy: -129.266563 where: bonds (distance) C4'-P energy: -12.409 bonds (distance) P-C4' energy: -29.472 flat angles C4'-P-C4' energy: -29.200 flat angles P-C4'-P energy: -21.660 tors. eta vs tors. theta energy: -36.524 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -511.119619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.119619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.634421 (E_RNA) where: Base-Base interactions energy: -370.720 where: short stacking energy: -140.900 Base-Backbone interact. energy: 0.515 local terms energy: -143.430081 where: bonds (distance) C4'-P energy: -21.972 bonds (distance) P-C4' energy: -30.176 flat angles C4'-P-C4' energy: -28.097 flat angles P-C4'-P energy: -24.444 tors. eta vs tors. theta energy: -38.741 Dist. restrs. and SS energy: 2.515 (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: 10 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -405.874190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.874190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.335518 (E_RNA) where: Base-Base interactions energy: -308.251 where: short stacking energy: -100.736 Base-Backbone interact. energy: 4.791 local terms energy: -108.875717 where: bonds (distance) C4'-P energy: -23.882 bonds (distance) P-C4' energy: -29.808 flat angles C4'-P-C4' energy: -20.274 flat angles P-C4'-P energy: -12.696 tors. eta vs tors. theta energy: -22.217 Dist. restrs. and SS energy: 6.461 (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: 3 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -447.538674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.538674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.295070 (E_RNA) where: Base-Base interactions energy: -323.068 where: short stacking energy: -122.056 Base-Backbone interact. energy: -1.231 local terms energy: -127.996756 where: bonds (distance) C4'-P energy: -22.803 bonds (distance) P-C4' energy: -26.906 flat angles C4'-P-C4' energy: -27.655 flat angles P-C4'-P energy: -16.958 tors. eta vs tors. theta energy: -33.674 Dist. restrs. and SS energy: 4.756 (S_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: 87 Temperature: 0.900000 Total energy: -596.589698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.589698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.013047 (E_RNA) where: Base-Base interactions energy: -438.780 where: short stacking energy: -170.796 Base-Backbone interact. energy: -0.157 local terms energy: -158.076467 where: bonds (distance) C4'-P energy: -27.796 bonds (distance) P-C4' energy: -27.776 flat angles C4'-P-C4' energy: -30.605 flat angles P-C4'-P energy: -22.131 tors. eta vs tors. theta energy: -49.768 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: 2, replica: 9 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -597.936313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.936313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.275949 (E_RNA) where: Base-Base interactions energy: -438.791 where: short stacking energy: -173.442 Base-Backbone interact. energy: -0.575 local terms energy: -158.909899 where: bonds (distance) C4'-P energy: -28.296 bonds (distance) P-C4' energy: -24.596 flat angles C4'-P-C4' energy: -31.590 flat angles P-C4'-P energy: -24.803 tors. eta vs tors. theta energy: -49.625 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -597.777122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.777122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.159908 (E_RNA) where: Base-Base interactions energy: -439.665 where: short stacking energy: -177.318 Base-Backbone interact. energy: -0.123 local terms energy: -158.372089 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -28.894 flat angles C4'-P-C4' energy: -33.518 flat angles P-C4'-P energy: -23.597 tors. eta vs tors. theta energy: -49.045 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: 4, replica: 5 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -566.779436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.779436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.918454 (E_RNA) where: Base-Base interactions energy: -417.764 where: short stacking energy: -156.788 Base-Backbone interact. energy: -0.836 local terms energy: -148.679307 where: bonds (distance) C4'-P energy: -26.736 bonds (distance) P-C4' energy: -34.046 flat angles C4'-P-C4' energy: -27.067 flat angles P-C4'-P energy: -17.200 tors. eta vs tors. theta energy: -43.631 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.361 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -548.824487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.824487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.010839 (E_RNA) where: Base-Base interactions energy: -407.493 where: short stacking energy: -156.051 Base-Backbone interact. energy: -0.435 local terms energy: -143.721646 where: bonds (distance) C4'-P energy: -19.611 bonds (distance) P-C4' energy: -24.782 flat angles C4'-P-C4' energy: -31.731 flat angles P-C4'-P energy: -24.684 tors. eta vs tors. theta energy: -42.914 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.639 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -524.249779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.249779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.344016 (E_RNA) where: Base-Base interactions energy: -395.784 where: short stacking energy: -143.365 Base-Backbone interact. energy: 1.798 local terms energy: -131.358570 where: bonds (distance) C4'-P energy: -18.121 bonds (distance) P-C4' energy: -25.130 flat angles C4'-P-C4' energy: -33.318 flat angles P-C4'-P energy: -12.726 tors. eta vs tors. theta energy: -42.063 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: 7, replica: 8 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -527.483795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.483795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.653572 (E_RNA) where: Base-Base interactions energy: -371.634 where: short stacking energy: -142.186 Base-Backbone interact. energy: -1.167 local terms energy: -155.853096 where: bonds (distance) C4'-P energy: -25.923 bonds (distance) P-C4' energy: -31.114 flat angles C4'-P-C4' energy: -34.890 flat angles P-C4'-P energy: -21.337 tors. eta vs tors. theta energy: -42.589 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: 8, replica: 2 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -517.666443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.666443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.081999 (E_RNA) where: Base-Base interactions energy: -380.965 where: short stacking energy: -142.090 Base-Backbone interact. energy: -0.750 local terms energy: -136.367882 where: bonds (distance) C4'-P energy: -21.460 bonds (distance) P-C4' energy: -19.964 flat angles C4'-P-C4' energy: -34.421 flat angles P-C4'-P energy: -21.631 tors. eta vs tors. theta energy: -38.892 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -411.985471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.985471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.228740 (E_RNA) where: Base-Base interactions energy: -305.148 where: short stacking energy: -108.153 Base-Backbone interact. energy: 1.130 local terms energy: -111.209870 where: bonds (distance) C4'-P energy: -19.870 bonds (distance) P-C4' energy: -25.713 flat angles C4'-P-C4' energy: -20.178 flat angles P-C4'-P energy: -17.842 tors. eta vs tors. theta energy: -27.606 Dist. restrs. and SS energy: 3.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -449.734118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.734118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.503583 (E_RNA) where: Base-Base interactions energy: -340.344 where: short stacking energy: -126.801 Base-Backbone interact. energy: 1.044 local terms energy: -112.203759 where: bonds (distance) C4'-P energy: -19.122 bonds (distance) P-C4' energy: -16.740 flat angles C4'-P-C4' energy: -26.857 flat angles P-C4'-P energy: -16.378 tors. eta vs tors. theta energy: -33.108 Dist. restrs. and SS energy: 1.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -611.779043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.779043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.244159 (E_RNA) where: Base-Base interactions energy: -445.248 where: short stacking energy: -172.087 Base-Backbone interact. energy: -0.285 local terms energy: -166.710903 where: bonds (distance) C4'-P energy: -29.192 bonds (distance) P-C4' energy: -28.983 flat angles C4'-P-C4' energy: -32.432 flat angles P-C4'-P energy: -25.753 tors. eta vs tors. theta energy: -50.351 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -600.564734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.564734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.898356 (E_RNA) where: Base-Base interactions energy: -440.850 where: short stacking energy: -171.560 Base-Backbone interact. energy: -0.001 local terms energy: -160.047491 where: bonds (distance) C4'-P energy: -27.722 bonds (distance) P-C4' energy: -29.324 flat angles C4'-P-C4' energy: -32.261 flat angles P-C4'-P energy: -21.398 tors. eta vs tors. theta energy: -49.342 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: 7 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -590.101177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.101177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.355915 (E_RNA) where: Base-Base interactions energy: -428.179 where: short stacking energy: -164.264 Base-Backbone interact. energy: -0.001 local terms energy: -162.175543 where: bonds (distance) C4'-P energy: -26.857 bonds (distance) P-C4' energy: -28.931 flat angles C4'-P-C4' energy: -30.163 flat angles P-C4'-P energy: -27.750 tors. eta vs tors. theta energy: -48.475 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: 5 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -569.901676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.901676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.202970 (E_RNA) where: Base-Base interactions energy: -417.610 where: short stacking energy: -156.201 Base-Backbone interact. energy: -0.126 local terms energy: -152.467721 where: bonds (distance) C4'-P energy: -26.231 bonds (distance) P-C4' energy: -26.196 flat angles C4'-P-C4' energy: -32.178 flat angles P-C4'-P energy: -23.818 tors. eta vs tors. theta energy: -44.045 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -546.295951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.295951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.520740 (E_RNA) where: Base-Base interactions energy: -401.109 where: short stacking energy: -142.492 Base-Backbone interact. energy: -0.982 local terms energy: -145.009619 where: bonds (distance) C4'-P energy: -27.535 bonds (distance) P-C4' energy: -29.935 flat angles C4'-P-C4' energy: -27.385 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -38.916 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.579 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -530.172132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.172132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.715610 (E_RNA) where: Base-Base interactions energy: -396.200 where: short stacking energy: -146.886 Base-Backbone interact. energy: 1.814 local terms energy: -136.329336 where: bonds (distance) C4'-P energy: -18.318 bonds (distance) P-C4' energy: -26.093 flat angles C4'-P-C4' energy: -28.215 flat angles P-C4'-P energy: -23.585 tors. eta vs tors. theta energy: -40.119 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: 7, replica: 2 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -516.881347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.881347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.702150 (E_RNA) where: Base-Base interactions energy: -388.029 where: short stacking energy: -146.153 Base-Backbone interact. energy: 4.215 local terms energy: -133.887571 where: bonds (distance) C4'-P energy: -29.346 bonds (distance) P-C4' energy: -24.432 flat angles C4'-P-C4' energy: -25.840 flat angles P-C4'-P energy: -18.048 tors. eta vs tors. theta energy: -36.222 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -508.743356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.743356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.573751 (E_RNA) where: Base-Base interactions energy: -373.447 where: short stacking energy: -135.280 Base-Backbone interact. energy: -0.413 local terms energy: -136.713382 where: bonds (distance) C4'-P energy: -20.322 bonds (distance) P-C4' energy: -28.143 flat angles C4'-P-C4' energy: -28.898 flat angles P-C4'-P energy: -20.780 tors. eta vs tors. theta energy: -38.571 Dist. restrs. and SS energy: 1.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -464.983308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.983308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.705902 (E_RNA) where: Base-Base interactions energy: -343.508 where: short stacking energy: -126.026 Base-Backbone interact. energy: -2.734 local terms energy: -123.464366 where: bonds (distance) C4'-P energy: -17.236 bonds (distance) P-C4' energy: -27.073 flat angles C4'-P-C4' energy: -29.591 flat angles P-C4'-P energy: -16.094 tors. eta vs tors. theta energy: -33.471 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: 10 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -414.121821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.121821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.545764 (E_RNA) where: Base-Base interactions energy: -313.264 where: short stacking energy: -108.693 Base-Backbone interact. energy: -1.264 local terms energy: -102.018104 where: bonds (distance) C4'-P energy: -12.766 bonds (distance) P-C4' energy: -25.914 flat angles C4'-P-C4' energy: -27.510 flat angles P-C4'-P energy: -16.494 tors. eta vs tors. theta energy: -19.335 Dist. restrs. and SS energy: 2.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -606.387585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.387585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.394927 (E_RNA) where: Base-Base interactions energy: -439.207 where: short stacking energy: -170.214 Base-Backbone interact. energy: -0.002 local terms energy: -167.185860 where: bonds (distance) C4'-P energy: -30.859 bonds (distance) P-C4' energy: -28.679 flat angles C4'-P-C4' energy: -30.093 flat angles P-C4'-P energy: -26.599 tors. eta vs tors. theta energy: -50.956 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -603.282453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.282453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.486757 (E_RNA) where: Base-Base interactions energy: -445.094 where: short stacking energy: -170.378 Base-Backbone interact. energy: -0.003 local terms energy: -158.389944 where: bonds (distance) C4'-P energy: -30.986 bonds (distance) P-C4' energy: -24.426 flat angles C4'-P-C4' energy: -30.959 flat angles P-C4'-P energy: -20.834 tors. eta vs tors. theta energy: -51.185 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -596.294410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.294410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.441575 (E_RNA) where: Base-Base interactions energy: -438.623 where: short stacking energy: -173.856 Base-Backbone interact. energy: -0.002 local terms energy: -157.815756 where: bonds (distance) C4'-P energy: -26.285 bonds (distance) P-C4' energy: -25.231 flat angles C4'-P-C4' energy: -31.827 flat angles P-C4'-P energy: -24.196 tors. eta vs tors. theta energy: -50.277 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: 5 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -561.312338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.312338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.483872 (E_RNA) where: Base-Base interactions energy: -423.211 where: short stacking energy: -157.820 Base-Backbone interact. energy: -1.049 local terms energy: -137.439976 where: bonds (distance) C4'-P energy: -20.855 bonds (distance) P-C4' energy: -27.302 flat angles C4'-P-C4' energy: -26.649 flat angles P-C4'-P energy: -17.493 tors. eta vs tors. theta energy: -45.141 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -551.880823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.880823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.331259 (E_RNA) where: Base-Base interactions energy: -413.955 where: short stacking energy: -150.464 Base-Backbone interact. energy: 1.392 local terms energy: -139.768324 where: bonds (distance) C4'-P energy: -19.063 bonds (distance) P-C4' energy: -29.283 flat angles C4'-P-C4' energy: -30.218 flat angles P-C4'-P energy: -20.857 tors. eta vs tors. theta energy: -40.347 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: 89 Temperature: 1.150000 Total energy: -524.135835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.135835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.514115 (E_RNA) where: Base-Base interactions energy: -386.839 where: short stacking energy: -143.190 Base-Backbone interact. energy: -0.221 local terms energy: -137.454289 where: bonds (distance) C4'-P energy: -21.766 bonds (distance) P-C4' energy: -26.617 flat angles C4'-P-C4' energy: -28.538 flat angles P-C4'-P energy: -18.709 tors. eta vs tors. theta energy: -41.825 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: 2 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -527.500288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.500288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.255869 (E_RNA) where: Base-Base interactions energy: -389.925 where: short stacking energy: -148.994 Base-Backbone interact. energy: -0.981 local terms energy: -137.349791 where: bonds (distance) C4'-P energy: -25.755 bonds (distance) P-C4' energy: -23.536 flat angles C4'-P-C4' energy: -28.228 flat angles P-C4'-P energy: -23.404 tors. eta vs tors. theta energy: -36.426 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: 8 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -504.094554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.094554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.350043 (E_RNA) where: Base-Base interactions energy: -384.135 where: short stacking energy: -139.420 Base-Backbone interact. energy: 2.312 local terms energy: -123.527172 where: bonds (distance) C4'-P energy: -21.117 bonds (distance) P-C4' energy: -11.335 flat angles C4'-P-C4' energy: -31.892 flat angles P-C4'-P energy: -18.865 tors. eta vs tors. theta energy: -40.319 Dist. restrs. and SS energy: 1.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -458.291675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.291675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.927257 (E_RNA) where: Base-Base interactions energy: -338.772 where: short stacking energy: -129.574 Base-Backbone interact. energy: -0.536 local terms energy: -124.618502 where: bonds (distance) C4'-P energy: -22.168 bonds (distance) P-C4' energy: -22.388 flat angles C4'-P-C4' energy: -25.978 flat angles P-C4'-P energy: -19.598 tors. eta vs tors. theta energy: -34.487 Dist. restrs. and SS energy: 5.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -417.882472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.882472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.406021 (E_RNA) where: Base-Base interactions energy: -310.722 where: short stacking energy: -111.030 Base-Backbone interact. energy: -1.164 local terms energy: -110.520109 where: bonds (distance) C4'-P energy: -19.655 bonds (distance) P-C4' energy: -24.010 flat angles C4'-P-C4' energy: -29.758 flat angles P-C4'-P energy: -14.602 tors. eta vs tors. theta energy: -22.495 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: 1, replica: 9 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -614.482074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.482074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.895433 (E_RNA) where: Base-Base interactions energy: -447.914 where: short stacking energy: -173.075 Base-Backbone interact. energy: -0.044 local terms energy: -166.937474 where: bonds (distance) C4'-P energy: -28.255 bonds (distance) P-C4' energy: -27.874 flat angles C4'-P-C4' energy: -34.368 flat angles P-C4'-P energy: -25.812 tors. eta vs tors. theta energy: -50.629 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: 7 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -603.427819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.427819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.183144 (E_RNA) where: Base-Base interactions energy: -437.193 where: short stacking energy: -168.612 Base-Backbone interact. energy: -0.000 local terms energy: -166.990227 where: bonds (distance) C4'-P energy: -31.219 bonds (distance) P-C4' energy: -25.924 flat angles C4'-P-C4' energy: -33.947 flat angles P-C4'-P energy: -25.726 tors. eta vs tors. theta energy: -50.174 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -572.050638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.050638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.420277 (E_RNA) where: Base-Base interactions energy: -431.778 where: short stacking energy: -163.774 Base-Backbone interact. energy: 0.059 local terms energy: -140.701193 where: bonds (distance) C4'-P energy: -26.495 bonds (distance) P-C4' energy: -16.259 flat angles C4'-P-C4' energy: -32.021 flat angles P-C4'-P energy: -21.848 tors. eta vs tors. theta energy: -44.078 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: 1 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -585.628658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.628658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.771517 (E_RNA) where: Base-Base interactions energy: -427.894 where: short stacking energy: -159.399 Base-Backbone interact. energy: -0.631 local terms energy: -157.246207 where: bonds (distance) C4'-P energy: -27.227 bonds (distance) P-C4' energy: -20.659 flat angles C4'-P-C4' energy: -32.061 flat angles P-C4'-P energy: -28.628 tors. eta vs tors. theta energy: -48.672 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: 5, replica: 4 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -548.260632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.260632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.058660 (E_RNA) where: Base-Base interactions energy: -411.978 where: short stacking energy: -151.801 Base-Backbone interact. energy: -0.851 local terms energy: -136.806701 where: bonds (distance) C4'-P energy: -20.193 bonds (distance) P-C4' energy: -25.795 flat angles C4'-P-C4' energy: -31.016 flat angles P-C4'-P energy: -17.239 tors. eta vs tors. theta energy: -42.563 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.578 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -533.559421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.559421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.803664 (E_RNA) where: Base-Base interactions energy: -397.032 where: short stacking energy: -151.019 Base-Backbone interact. energy: 1.616 local terms energy: -138.388141 where: bonds (distance) C4'-P energy: -22.811 bonds (distance) P-C4' energy: -29.257 flat angles C4'-P-C4' energy: -28.108 flat angles P-C4'-P energy: -15.297 tors. eta vs tors. theta energy: -42.915 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -516.853702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.853702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.788183 (E_RNA) where: Base-Base interactions energy: -378.067 where: short stacking energy: -137.210 Base-Backbone interact. energy: 0.764 local terms energy: -141.484722 where: bonds (distance) C4'-P energy: -26.502 bonds (distance) P-C4' energy: -22.112 flat angles C4'-P-C4' energy: -33.727 flat angles P-C4'-P energy: -18.901 tors. eta vs tors. theta energy: -40.243 Dist. restrs. and SS energy: 1.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -506.755162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.755162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.026722 (E_RNA) where: Base-Base interactions energy: -374.653 where: short stacking energy: -136.881 Base-Backbone interact. energy: -1.374 local terms energy: -135.240298 where: bonds (distance) C4'-P energy: -23.552 bonds (distance) P-C4' energy: -26.471 flat angles C4'-P-C4' energy: -27.374 flat angles P-C4'-P energy: -19.306 tors. eta vs tors. theta energy: -38.538 Dist. restrs. and SS energy: 3.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.240 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -462.771117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.771117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.040222 (E_RNA) where: Base-Base interactions energy: -358.251 where: short stacking energy: -132.954 Base-Backbone interact. energy: -0.080 local terms energy: -108.708601 where: bonds (distance) C4'-P energy: -21.520 bonds (distance) P-C4' energy: -18.581 flat angles C4'-P-C4' energy: -19.346 flat angles P-C4'-P energy: -15.706 tors. eta vs tors. theta energy: -33.555 Dist. restrs. and SS energy: 4.269 (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: 10 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -389.396604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.396604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.226700 (E_RNA) where: Base-Base interactions energy: -287.468 where: short stacking energy: -97.446 Base-Backbone interact. energy: 3.254 local terms energy: -108.012669 where: bonds (distance) C4'-P energy: -20.347 bonds (distance) P-C4' energy: -15.076 flat angles C4'-P-C4' energy: -30.333 flat angles P-C4'-P energy: -19.597 tors. eta vs tors. theta energy: -22.660 Dist. restrs. and SS energy: 2.830 (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: 91 Temperature: 0.900000 Total energy: -603.230572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.230572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.424504 (E_RNA) where: Base-Base interactions energy: -443.720 where: short stacking energy: -166.955 Base-Backbone interact. energy: -0.005 local terms energy: -159.699646 where: bonds (distance) C4'-P energy: -24.516 bonds (distance) P-C4' energy: -26.606 flat angles C4'-P-C4' energy: -31.921 flat angles P-C4'-P energy: -27.282 tors. eta vs tors. theta energy: -49.375 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: 7 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -602.830768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.830768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.920347 (E_RNA) where: Base-Base interactions energy: -438.474 where: short stacking energy: -165.186 Base-Backbone interact. energy: -0.000 local terms energy: -164.446107 where: bonds (distance) C4'-P energy: -32.903 bonds (distance) P-C4' energy: -25.088 flat angles C4'-P-C4' energy: -31.562 flat angles P-C4'-P energy: -26.163 tors. eta vs tors. theta energy: -48.730 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -572.587364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.587364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.595349 (E_RNA) where: Base-Base interactions energy: -420.107 where: short stacking energy: -159.342 Base-Backbone interact. energy: -0.951 local terms energy: -152.537510 where: bonds (distance) C4'-P energy: -25.548 bonds (distance) P-C4' energy: -28.649 flat angles C4'-P-C4' energy: -31.179 flat angles P-C4'-P energy: -22.855 tors. eta vs tors. theta energy: -44.305 Dist. restrs. and SS energy: 1.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -584.154932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.154932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.331264 (E_RNA) where: Base-Base interactions energy: -429.095 where: short stacking energy: -168.366 Base-Backbone interact. energy: -0.126 local terms energy: -155.155648 where: bonds (distance) C4'-P energy: -23.688 bonds (distance) P-C4' energy: -29.194 flat angles C4'-P-C4' energy: -28.975 flat angles P-C4'-P energy: -22.716 tors. eta vs tors. theta energy: -50.582 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -540.187838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.187838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.807412 (E_RNA) where: Base-Base interactions energy: -400.854 where: short stacking energy: -152.550 Base-Backbone interact. energy: 0.249 local terms energy: -140.649607 where: bonds (distance) C4'-P energy: -23.634 bonds (distance) P-C4' energy: -28.331 flat angles C4'-P-C4' energy: -29.045 flat angles P-C4'-P energy: -21.085 tors. eta vs tors. theta energy: -38.553 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.447 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -526.385622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.385622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.643534 (E_RNA) where: Base-Base interactions energy: -385.123 where: short stacking energy: -138.446 Base-Backbone interact. energy: -0.815 local terms energy: -140.705360 where: bonds (distance) C4'-P energy: -25.840 bonds (distance) P-C4' energy: -27.241 flat angles C4'-P-C4' energy: -30.159 flat angles P-C4'-P energy: -17.791 tors. eta vs tors. theta energy: -39.675 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: 91 Temperature: 1.200000 Total energy: -510.655058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.655058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.520366 (E_RNA) where: Base-Base interactions energy: -367.970 where: short stacking energy: -133.558 Base-Backbone interact. energy: 1.126 local terms energy: -147.676229 where: bonds (distance) C4'-P energy: -30.996 bonds (distance) P-C4' energy: -26.373 flat angles C4'-P-C4' energy: -35.284 flat angles P-C4'-P energy: -19.080 tors. eta vs tors. theta energy: -35.943 Dist. restrs. and SS energy: 3.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -496.636741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.636741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.498519 (E_RNA) where: Base-Base interactions energy: -364.738 where: short stacking energy: -135.483 Base-Backbone interact. energy: -0.544 local terms energy: -135.215846 where: bonds (distance) C4'-P energy: -25.783 bonds (distance) P-C4' energy: -23.574 flat angles C4'-P-C4' energy: -28.566 flat angles P-C4'-P energy: -16.517 tors. eta vs tors. theta energy: -40.775 Dist. restrs. and SS energy: 3.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -462.076930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.076930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.658213 (E_RNA) where: Base-Base interactions energy: -341.260 where: short stacking energy: -131.481 Base-Backbone interact. energy: 1.208 local terms energy: -124.606261 where: bonds (distance) C4'-P energy: -17.791 bonds (distance) P-C4' energy: -26.485 flat angles C4'-P-C4' energy: -23.871 flat angles P-C4'-P energy: -21.138 tors. eta vs tors. theta energy: -35.322 Dist. restrs. and SS energy: 2.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -424.708875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.708875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.260345 (E_RNA) where: Base-Base interactions energy: -322.417 where: short stacking energy: -113.081 Base-Backbone interact. energy: -0.291 local terms energy: -105.551814 where: bonds (distance) C4'-P energy: -22.613 bonds (distance) P-C4' energy: -27.544 flat angles C4'-P-C4' energy: -21.466 flat angles P-C4'-P energy: -7.610 tors. eta vs tors. theta energy: -26.318 Dist. restrs. and SS energy: 3.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -607.254632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.254632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.333462 (E_RNA) where: Base-Base interactions energy: -436.720 where: short stacking energy: -166.985 Base-Backbone interact. energy: -0.000 local terms energy: -170.612829 where: bonds (distance) C4'-P energy: -29.692 bonds (distance) P-C4' energy: -26.785 flat angles C4'-P-C4' energy: -32.869 flat angles P-C4'-P energy: -30.880 tors. eta vs tors. theta energy: -50.388 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: 2, replica: 7 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -603.058312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.058312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.583357 (E_RNA) where: Base-Base interactions energy: -436.800 where: short stacking energy: -171.955 Base-Backbone interact. energy: -0.001 local terms energy: -166.782482 where: bonds (distance) C4'-P energy: -30.991 bonds (distance) P-C4' energy: -31.688 flat angles C4'-P-C4' energy: -30.423 flat angles P-C4'-P energy: -22.080 tors. eta vs tors. theta energy: -51.601 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -592.184364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.184364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.348409 (E_RNA) where: Base-Base interactions energy: -437.687 where: short stacking energy: -166.637 Base-Backbone interact. energy: -0.001 local terms energy: -154.660378 where: bonds (distance) C4'-P energy: -25.112 bonds (distance) P-C4' energy: -28.171 flat angles C4'-P-C4' energy: -30.983 flat angles P-C4'-P energy: -21.735 tors. eta vs tors. theta energy: -48.660 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: 5 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -570.777078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.777078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.295730 (E_RNA) where: Base-Base interactions energy: -417.317 where: short stacking energy: -157.808 Base-Backbone interact. energy: 3.681 local terms energy: -157.659586 where: bonds (distance) C4'-P energy: -29.386 bonds (distance) P-C4' energy: -26.937 flat angles C4'-P-C4' energy: -31.847 flat angles P-C4'-P energy: -22.168 tors. eta vs tors. theta energy: -47.321 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: 5, replica: 4 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -547.527470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.527470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.150023 (E_RNA) where: Base-Base interactions energy: -400.862 where: short stacking energy: -149.328 Base-Backbone interact. energy: 0.408 local terms energy: -147.695775 where: bonds (distance) C4'-P energy: -24.541 bonds (distance) P-C4' energy: -27.704 flat angles C4'-P-C4' energy: -29.883 flat angles P-C4'-P energy: -22.376 tors. eta vs tors. theta energy: -43.192 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: 6 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -521.460509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.460509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.118205 (E_RNA) where: Base-Base interactions energy: -381.789 where: short stacking energy: -141.514 Base-Backbone interact. energy: -0.859 local terms energy: -142.469562 where: bonds (distance) C4'-P energy: -25.066 bonds (distance) P-C4' energy: -25.982 flat angles C4'-P-C4' energy: -29.885 flat angles P-C4'-P energy: -21.563 tors. eta vs tors. theta energy: -39.973 Dist. restrs. and SS energy: 3.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -522.210863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.210863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.060191 (E_RNA) where: Base-Base interactions energy: -380.631 where: short stacking energy: -152.789 Base-Backbone interact. energy: -1.217 local terms energy: -142.673255 where: bonds (distance) C4'-P energy: -27.406 bonds (distance) P-C4' energy: -23.543 flat angles C4'-P-C4' energy: -32.931 flat angles P-C4'-P energy: -16.821 tors. eta vs tors. theta energy: -41.972 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.461 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -495.233541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.233541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.903326 (E_RNA) where: Base-Base interactions energy: -371.231 where: short stacking energy: -141.145 Base-Backbone interact. energy: -0.532 local terms energy: -124.140000 where: bonds (distance) C4'-P energy: -17.359 bonds (distance) P-C4' energy: -24.184 flat angles C4'-P-C4' energy: -30.557 flat angles P-C4'-P energy: -18.495 tors. eta vs tors. theta energy: -33.545 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: 10 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -415.918556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.918556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.151509 (E_RNA) where: Base-Base interactions energy: -313.108 where: short stacking energy: -114.797 Base-Backbone interact. energy: 1.113 local terms energy: -107.155982 where: bonds (distance) C4'-P energy: -21.101 bonds (distance) P-C4' energy: -26.810 flat angles C4'-P-C4' energy: -18.312 flat angles P-C4'-P energy: -14.645 tors. eta vs tors. theta energy: -26.289 Dist. restrs. and SS energy: 3.233 (S_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: 92 Temperature: 1.350000 Total energy: -468.887830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.887830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.277924 (E_RNA) where: Base-Base interactions energy: -351.997 where: short stacking energy: -134.656 Base-Backbone interact. energy: -0.363 local terms energy: -121.917818 where: bonds (distance) C4'-P energy: -25.847 bonds (distance) P-C4' energy: -16.977 flat angles C4'-P-C4' energy: -22.825 flat angles P-C4'-P energy: -19.560 tors. eta vs tors. theta energy: -36.708 Dist. restrs. and SS energy: 5.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -603.730171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.730171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.828367 (E_RNA) where: Base-Base interactions energy: -435.002 where: short stacking energy: -167.264 Base-Backbone interact. energy: -0.001 local terms energy: -168.825486 where: bonds (distance) C4'-P energy: -31.821 bonds (distance) P-C4' energy: -26.389 flat angles C4'-P-C4' energy: -33.672 flat angles P-C4'-P energy: -27.097 tors. eta vs tors. theta energy: -49.847 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: 93 Temperature: 0.950000 Total energy: -603.681726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.681726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.009799 (E_RNA) where: Base-Base interactions energy: -435.312 where: short stacking energy: -168.916 Base-Backbone interact. energy: -0.000 local terms energy: -168.697186 where: bonds (distance) C4'-P energy: -29.236 bonds (distance) P-C4' energy: -31.707 flat angles C4'-P-C4' energy: -32.046 flat angles P-C4'-P energy: -24.996 tors. eta vs tors. theta energy: -50.713 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -588.980860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.980860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.574949 (E_RNA) where: Base-Base interactions energy: -434.599 where: short stacking energy: -165.390 Base-Backbone interact. energy: -0.002 local terms energy: -154.973986 where: bonds (distance) C4'-P energy: -21.941 bonds (distance) P-C4' energy: -28.899 flat angles C4'-P-C4' energy: -32.637 flat angles P-C4'-P energy: -21.284 tors. eta vs tors. theta energy: -50.213 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: 4, replica: 5 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -564.034109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.034109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.264947 (E_RNA) where: Base-Base interactions energy: -412.617 where: short stacking energy: -150.589 Base-Backbone interact. energy: -0.382 local terms energy: -151.265685 where: bonds (distance) C4'-P energy: -29.422 bonds (distance) P-C4' energy: -25.498 flat angles C4'-P-C4' energy: -30.197 flat angles P-C4'-P energy: -21.128 tors. eta vs tors. theta energy: -45.021 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: 4 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -559.160653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.160653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.645773 (E_RNA) where: Base-Base interactions energy: -413.895 where: short stacking energy: -156.694 Base-Backbone interact. energy: 0.221 local terms energy: -145.971958 where: bonds (distance) C4'-P energy: -27.716 bonds (distance) P-C4' energy: -27.030 flat angles C4'-P-C4' energy: -32.656 flat angles P-C4'-P energy: -17.780 tors. eta vs tors. theta energy: -40.790 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: 2 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -528.590099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.590099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.900073 (E_RNA) where: Base-Base interactions energy: -393.505 where: short stacking energy: -146.488 Base-Backbone interact. energy: -0.417 local terms energy: -137.134804 where: bonds (distance) C4'-P energy: -18.707 bonds (distance) P-C4' energy: -24.434 flat angles C4'-P-C4' energy: -29.724 flat angles P-C4'-P energy: -23.007 tors. eta vs tors. theta energy: -41.262 Dist. restrs. and SS energy: 1.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.156 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -514.655232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.655232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.685026 (E_RNA) where: Base-Base interactions energy: -380.841 where: short stacking energy: -135.921 Base-Backbone interact. energy: -0.520 local terms energy: -135.323932 where: bonds (distance) C4'-P energy: -27.760 bonds (distance) P-C4' energy: -21.728 flat angles C4'-P-C4' energy: -25.694 flat angles P-C4'-P energy: -21.274 tors. eta vs tors. theta energy: -38.868 Dist. restrs. and SS energy: 2.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -517.799537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.799537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.492814 (E_RNA) where: Base-Base interactions energy: -386.889 where: short stacking energy: -141.034 Base-Backbone interact. energy: 0.471 local terms energy: -133.074944 where: bonds (distance) C4'-P energy: -22.398 bonds (distance) P-C4' energy: -27.287 flat angles C4'-P-C4' energy: -27.403 flat angles P-C4'-P energy: -18.312 tors. eta vs tors. theta energy: -37.675 Dist. restrs. and SS energy: 1.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -420.063852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.063852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.919881 (E_RNA) where: Base-Base interactions energy: -314.643 where: short stacking energy: -109.770 Base-Backbone interact. energy: 0.915 local terms energy: -109.191689 where: bonds (distance) C4'-P energy: -23.260 bonds (distance) P-C4' energy: -20.568 flat angles C4'-P-C4' energy: -24.733 flat angles P-C4'-P energy: -16.106 tors. eta vs tors. theta energy: -24.525 Dist. restrs. and SS energy: 2.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -453.324824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.324824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.165461 (E_RNA) where: Base-Base interactions energy: -348.643 where: short stacking energy: -122.897 Base-Backbone interact. energy: 0.667 local terms energy: -110.188990 where: bonds (distance) C4'-P energy: -20.197 bonds (distance) P-C4' energy: -17.573 flat angles C4'-P-C4' energy: -18.661 flat angles P-C4'-P energy: -19.223 tors. eta vs tors. theta energy: -34.534 Dist. restrs. and SS energy: 4.841 (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: 7 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -606.406281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.406281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.622869 (E_RNA) where: Base-Base interactions energy: -444.239 where: short stacking energy: -164.639 Base-Backbone interact. energy: -0.289 local terms energy: -162.094882 where: bonds (distance) C4'-P energy: -29.583 bonds (distance) P-C4' energy: -28.527 flat angles C4'-P-C4' energy: -31.787 flat angles P-C4'-P energy: -23.254 tors. eta vs tors. theta energy: -48.943 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: 2, replica: 9 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -602.734628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.734628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.974094 (E_RNA) where: Base-Base interactions energy: -437.636 where: short stacking energy: -171.239 Base-Backbone interact. energy: -0.001 local terms energy: -165.337597 where: bonds (distance) C4'-P energy: -31.331 bonds (distance) P-C4' energy: -28.173 flat angles C4'-P-C4' energy: -30.776 flat angles P-C4'-P energy: -24.733 tors. eta vs tors. theta energy: -50.325 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: 5 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -572.914587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.914587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.318503 (E_RNA) where: Base-Base interactions energy: -423.100 where: short stacking energy: -158.120 Base-Backbone interact. energy: -0.446 local terms energy: -149.772355 where: bonds (distance) C4'-P energy: -22.529 bonds (distance) P-C4' energy: -32.566 flat angles C4'-P-C4' energy: -28.503 flat angles P-C4'-P energy: -19.074 tors. eta vs tors. theta energy: -47.101 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: 4, replica: 1 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -589.372507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.372507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.949290 (E_RNA) where: Base-Base interactions energy: -430.348 where: short stacking energy: -167.546 Base-Backbone interact. energy: -0.002 local terms energy: -159.600027 where: bonds (distance) C4'-P energy: -24.611 bonds (distance) P-C4' energy: -32.340 flat angles C4'-P-C4' energy: -30.865 flat angles P-C4'-P energy: -22.648 tors. eta vs tors. theta energy: -49.136 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -545.106949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.106949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.112214 (E_RNA) where: Base-Base interactions energy: -406.563 where: short stacking energy: -149.348 Base-Backbone interact. energy: 2.047 local terms energy: -143.444515 where: bonds (distance) C4'-P energy: -22.373 bonds (distance) P-C4' energy: -28.916 flat angles C4'-P-C4' energy: -29.753 flat angles P-C4'-P energy: -21.542 tors. eta vs tors. theta energy: -40.860 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.848 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -516.465055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.465055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.951364 (E_RNA) where: Base-Base interactions energy: -391.705 where: short stacking energy: -147.052 Base-Backbone interact. energy: 1.274 local terms energy: -130.266204 where: bonds (distance) C4'-P energy: -18.075 bonds (distance) P-C4' energy: -23.655 flat angles C4'-P-C4' energy: -29.250 flat angles P-C4'-P energy: -21.988 tors. eta vs tors. theta energy: -37.299 Dist. restrs. and SS energy: 3.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.746 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -514.484506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.484506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.824042 (E_RNA) where: Base-Base interactions energy: -380.663 where: short stacking energy: -139.544 Base-Backbone interact. energy: -0.621 local terms energy: -133.540644 where: bonds (distance) C4'-P energy: -13.489 bonds (distance) P-C4' energy: -24.937 flat angles C4'-P-C4' energy: -33.824 flat angles P-C4'-P energy: -21.015 tors. eta vs tors. theta energy: -40.276 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -491.020273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.020273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.810385 (E_RNA) where: Base-Base interactions energy: -369.745 where: short stacking energy: -123.009 Base-Backbone interact. energy: -0.506 local terms energy: -123.560143 where: bonds (distance) C4'-P energy: -16.089 bonds (distance) P-C4' energy: -24.472 flat angles C4'-P-C4' energy: -26.541 flat angles P-C4'-P energy: -18.587 tors. eta vs tors. theta energy: -37.871 Dist. restrs. and SS energy: 2.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -492.538677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.538677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.607560 (E_RNA) where: Base-Base interactions energy: -364.173 where: short stacking energy: -133.352 Base-Backbone interact. energy: 0.594 local terms energy: -137.028253 where: bonds (distance) C4'-P energy: -30.533 bonds (distance) P-C4' energy: -20.647 flat angles C4'-P-C4' energy: -23.078 flat angles P-C4'-P energy: -23.165 tors. eta vs tors. theta energy: -39.605 Dist. restrs. and SS energy: 8.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -407.355845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.355845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.118480 (E_RNA) where: Base-Base interactions energy: -307.409 where: short stacking energy: -106.356 Base-Backbone interact. energy: -1.060 local terms energy: -101.649310 where: bonds (distance) C4'-P energy: -18.341 bonds (distance) P-C4' energy: -16.063 flat angles C4'-P-C4' energy: -21.992 flat angles P-C4'-P energy: -19.141 tors. eta vs tors. theta energy: -26.112 Dist. restrs. and SS energy: 2.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -606.900543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.900543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.108446 (E_RNA) where: Base-Base interactions energy: -447.014 where: short stacking energy: -173.091 Base-Backbone interact. energy: -0.000 local terms energy: -160.094479 where: bonds (distance) C4'-P energy: -23.229 bonds (distance) P-C4' energy: -24.689 flat angles C4'-P-C4' energy: -34.535 flat angles P-C4'-P energy: -27.074 tors. eta vs tors. theta energy: -50.568 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: 9 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -601.955958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.955958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.997988 (E_RNA) where: Base-Base interactions energy: -441.622 where: short stacking energy: -168.545 Base-Backbone interact. energy: -0.006 local terms energy: -160.370056 where: bonds (distance) C4'-P energy: -24.154 bonds (distance) P-C4' energy: -27.774 flat angles C4'-P-C4' energy: -33.754 flat angles P-C4'-P energy: -22.127 tors. eta vs tors. theta energy: -52.561 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: 5 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -572.296789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.296789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.496384 (E_RNA) where: Base-Base interactions energy: -420.054 where: short stacking energy: -157.257 Base-Backbone interact. energy: -0.822 local terms energy: -151.620656 where: bonds (distance) C4'-P energy: -30.600 bonds (distance) P-C4' energy: -27.330 flat angles C4'-P-C4' energy: -27.591 flat angles P-C4'-P energy: -21.411 tors. eta vs tors. theta energy: -44.688 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: 4 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -538.427501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.427501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.845174 (E_RNA) where: Base-Base interactions energy: -400.154 where: short stacking energy: -148.498 Base-Backbone interact. energy: -0.119 local terms energy: -139.658052 where: bonds (distance) C4'-P energy: -24.131 bonds (distance) P-C4' energy: -25.200 flat angles C4'-P-C4' energy: -25.930 flat angles P-C4'-P energy: -20.832 tors. eta vs tors. theta energy: -43.565 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.087 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -574.610476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.610476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.031931 (E_RNA) where: Base-Base interactions energy: -423.234 where: short stacking energy: -162.667 Base-Backbone interact. energy: -0.010 local terms energy: -151.787866 where: bonds (distance) C4'-P energy: -22.356 bonds (distance) P-C4' energy: -28.723 flat angles C4'-P-C4' energy: -28.664 flat angles P-C4'-P energy: -22.701 tors. eta vs tors. theta energy: -49.344 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: 6, replica: 8 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -515.022908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.022908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.869720 (E_RNA) where: Base-Base interactions energy: -381.958 where: short stacking energy: -143.043 Base-Backbone interact. energy: -1.067 local terms energy: -133.844945 where: bonds (distance) C4'-P energy: -25.588 bonds (distance) P-C4' energy: -22.040 flat angles C4'-P-C4' energy: -25.926 flat angles P-C4'-P energy: -26.885 tors. eta vs tors. theta energy: -33.406 Dist. restrs. and SS energy: 1.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -525.709987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.709987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.908715 (E_RNA) where: Base-Base interactions energy: -397.657 where: short stacking energy: -143.676 Base-Backbone interact. energy: 2.230 local terms energy: -130.481721 where: bonds (distance) C4'-P energy: -21.734 bonds (distance) P-C4' energy: -25.944 flat angles C4'-P-C4' energy: -29.440 flat angles P-C4'-P energy: -13.260 tors. eta vs tors. theta energy: -40.103 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -503.157396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.157396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.164597 (E_RNA) where: Base-Base interactions energy: -383.909 where: short stacking energy: -136.397 Base-Backbone interact. energy: 6.166 local terms energy: -128.421199 where: bonds (distance) C4'-P energy: -19.884 bonds (distance) P-C4' energy: -26.811 flat angles C4'-P-C4' energy: -26.177 flat angles P-C4'-P energy: -18.890 tors. eta vs tors. theta energy: -36.659 Dist. restrs. and SS energy: 3.007 (S_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: 95 Temperature: 1.300000 Total energy: -481.956016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.956016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.493632 (E_RNA) where: Base-Base interactions energy: -376.134 where: short stacking energy: -139.778 Base-Backbone interact. energy: 0.689 local terms energy: -107.049441 where: bonds (distance) C4'-P energy: -14.684 bonds (distance) P-C4' energy: -17.339 flat angles C4'-P-C4' energy: -23.607 flat angles P-C4'-P energy: -14.947 tors. eta vs tors. theta energy: -36.473 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -393.372226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.372226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.301738 (E_RNA) where: Base-Base interactions energy: -299.318 where: short stacking energy: -106.172 Base-Backbone interact. energy: 1.694 local terms energy: -99.677350 where: bonds (distance) C4'-P energy: -16.850 bonds (distance) P-C4' energy: -22.592 flat angles C4'-P-C4' energy: -24.897 flat angles P-C4'-P energy: -13.338 tors. eta vs tors. theta energy: -22.001 Dist. restrs. and SS energy: 3.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -610.353581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.353581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.621307 (E_RNA) where: Base-Base interactions energy: -445.273 where: short stacking energy: -174.278 Base-Backbone interact. energy: -0.004 local terms energy: -165.343519 where: bonds (distance) C4'-P energy: -27.199 bonds (distance) P-C4' energy: -25.237 flat angles C4'-P-C4' energy: -35.216 flat angles P-C4'-P energy: -25.993 tors. eta vs tors. theta energy: -51.698 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: 7 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -603.825107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.825107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.158542 (E_RNA) where: Base-Base interactions energy: -438.181 where: short stacking energy: -169.746 Base-Backbone interact. energy: -0.123 local terms energy: -167.036481 where: bonds (distance) C4'-P energy: -28.815 bonds (distance) P-C4' energy: -29.024 flat angles C4'-P-C4' energy: -33.654 flat angles P-C4'-P energy: -25.309 tors. eta vs tors. theta energy: -50.235 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.182 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -585.999172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.999172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.351767 (E_RNA) where: Base-Base interactions energy: -421.689 where: short stacking energy: -155.763 Base-Backbone interact. energy: -0.132 local terms energy: -164.531447 where: bonds (distance) C4'-P energy: -30.532 bonds (distance) P-C4' energy: -29.307 flat angles C4'-P-C4' energy: -33.400 flat angles P-C4'-P energy: -25.728 tors. eta vs tors. theta energy: -45.565 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -561.610834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.610834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.925385 (E_RNA) where: Base-Base interactions energy: -419.669 where: short stacking energy: -159.444 Base-Backbone interact. energy: 1.574 local terms energy: -145.627956 where: bonds (distance) C4'-P energy: -27.763 bonds (distance) P-C4' energy: -22.088 flat angles C4'-P-C4' energy: -31.882 flat angles P-C4'-P energy: -22.700 tors. eta vs tors. theta energy: -41.195 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.798 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -589.833798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.833798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.400947 (E_RNA) where: Base-Base interactions energy: -424.641 where: short stacking energy: -164.609 Base-Backbone interact. energy: -0.651 local terms energy: -165.108805 where: bonds (distance) C4'-P energy: -26.956 bonds (distance) P-C4' energy: -29.455 flat angles C4'-P-C4' energy: -33.648 flat angles P-C4'-P energy: -23.882 tors. eta vs tors. theta energy: -51.168 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -521.294751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.294751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.597184 (E_RNA) where: Base-Base interactions energy: -389.190 where: short stacking energy: -143.303 Base-Backbone interact. energy: -0.726 local terms energy: -131.681187 where: bonds (distance) C4'-P energy: -14.110 bonds (distance) P-C4' energy: -22.166 flat angles C4'-P-C4' energy: -32.818 flat angles P-C4'-P energy: -23.500 tors. eta vs tors. theta energy: -39.088 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -501.298736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.298736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.873212 (E_RNA) where: Base-Base interactions energy: -372.345 where: short stacking energy: -133.401 Base-Backbone interact. energy: -0.128 local terms energy: -129.400363 where: bonds (distance) C4'-P energy: -22.740 bonds (distance) P-C4' energy: -24.573 flat angles C4'-P-C4' energy: -27.018 flat angles P-C4'-P energy: -20.765 tors. eta vs tors. theta energy: -34.305 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -495.181218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.181218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.078812 (E_RNA) where: Base-Base interactions energy: -368.126 where: short stacking energy: -134.332 Base-Backbone interact. energy: -0.220 local terms energy: -127.732957 where: bonds (distance) C4'-P energy: -22.865 bonds (distance) P-C4' energy: -14.681 flat angles C4'-P-C4' energy: -27.104 flat angles P-C4'-P energy: -20.938 tors. eta vs tors. theta energy: -42.145 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -472.012318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.012318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.838676 (E_RNA) where: Base-Base interactions energy: -348.130 where: short stacking energy: -122.855 Base-Backbone interact. energy: 1.638 local terms energy: -130.346717 where: bonds (distance) C4'-P energy: -26.615 bonds (distance) P-C4' energy: -26.974 flat angles C4'-P-C4' energy: -26.805 flat angles P-C4'-P energy: -16.416 tors. eta vs tors. theta energy: -33.538 Dist. restrs. and SS energy: 4.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -404.285501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.285501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.429270 (E_RNA) where: Base-Base interactions energy: -313.528 where: short stacking energy: -108.745 Base-Backbone interact. energy: 1.427 local terms energy: -94.327879 where: bonds (distance) C4'-P energy: -17.028 bonds (distance) P-C4' energy: -13.718 flat angles C4'-P-C4' energy: -24.943 flat angles P-C4'-P energy: -13.137 tors. eta vs tors. theta energy: -25.502 Dist. restrs. and SS energy: 2.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -613.262193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.262193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.446269 (E_RNA) where: Base-Base interactions energy: -441.516 where: short stacking energy: -166.435 Base-Backbone interact. energy: -0.000 local terms energy: -171.929712 where: bonds (distance) C4'-P energy: -31.616 bonds (distance) P-C4' energy: -32.252 flat angles C4'-P-C4' energy: -31.045 flat angles P-C4'-P energy: -25.344 tors. eta vs tors. theta energy: -51.673 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -597.178881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.178881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.726499 (E_RNA) where: Base-Base interactions energy: -439.675 where: short stacking energy: -171.706 Base-Backbone interact. energy: -0.041 local terms energy: -158.010576 where: bonds (distance) C4'-P energy: -23.068 bonds (distance) P-C4' energy: -28.495 flat angles C4'-P-C4' energy: -31.576 flat angles P-C4'-P energy: -26.923 tors. eta vs tors. theta energy: -47.949 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: 5 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -580.387781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.387781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.714211 (E_RNA) where: Base-Base interactions energy: -428.202 where: short stacking energy: -163.515 Base-Backbone interact. energy: -0.483 local terms energy: -152.029332 where: bonds (distance) C4'-P energy: -24.906 bonds (distance) P-C4' energy: -26.179 flat angles C4'-P-C4' energy: -30.670 flat angles P-C4'-P energy: -23.693 tors. eta vs tors. theta energy: -46.581 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -584.168439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.168439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.665715 (E_RNA) where: Base-Base interactions energy: -427.146 where: short stacking energy: -163.545 Base-Backbone interact. energy: -0.122 local terms energy: -157.397112 where: bonds (distance) C4'-P energy: -25.521 bonds (distance) P-C4' energy: -26.211 flat angles C4'-P-C4' energy: -30.141 flat angles P-C4'-P energy: -25.643 tors. eta vs tors. theta energy: -49.881 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: 5, replica: 4 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -553.467089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.467089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.855072 (E_RNA) where: Base-Base interactions energy: -419.920 where: short stacking energy: -155.457 Base-Backbone interact. energy: 0.828 local terms energy: -134.762240 where: bonds (distance) C4'-P energy: -18.009 bonds (distance) P-C4' energy: -24.950 flat angles C4'-P-C4' energy: -29.152 flat angles P-C4'-P energy: -20.583 tors. eta vs tors. theta energy: -42.068 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -512.299954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.299954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.783772 (E_RNA) where: Base-Base interactions energy: -376.808 where: short stacking energy: -141.198 Base-Backbone interact. energy: 1.502 local terms energy: -139.477578 where: bonds (distance) C4'-P energy: -21.077 bonds (distance) P-C4' energy: -31.564 flat angles C4'-P-C4' energy: -25.180 flat angles P-C4'-P energy: -21.038 tors. eta vs tors. theta energy: -40.618 Dist. restrs. and SS energy: 2.484 (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: 6 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -500.249975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.249975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.232579 (E_RNA) where: Base-Base interactions energy: -366.782 where: short stacking energy: -135.286 Base-Backbone interact. energy: -0.958 local terms energy: -133.492525 where: bonds (distance) C4'-P energy: -17.111 bonds (distance) P-C4' energy: -31.320 flat angles C4'-P-C4' energy: -24.612 flat angles P-C4'-P energy: -20.077 tors. eta vs tors. theta energy: -40.373 Dist. restrs. and SS energy: 0.983 (S_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: 97 Temperature: 1.250000 Total energy: -509.865316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.865316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.436866 (E_RNA) where: Base-Base interactions energy: -391.825 where: short stacking energy: -147.324 Base-Backbone interact. energy: 2.171 local terms energy: -121.783364 where: bonds (distance) C4'-P energy: -17.957 bonds (distance) P-C4' energy: -25.230 flat angles C4'-P-C4' energy: -28.670 flat angles P-C4'-P energy: -10.889 tors. eta vs tors. theta energy: -39.036 Dist. restrs. and SS energy: 1.572 (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: 3 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -463.205694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.205694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.204091 (E_RNA) where: Base-Base interactions energy: -348.048 where: short stacking energy: -125.465 Base-Backbone interact. energy: 1.077 local terms energy: -121.232815 where: bonds (distance) C4'-P energy: -20.216 bonds (distance) P-C4' energy: -29.242 flat angles C4'-P-C4' energy: -24.331 flat angles P-C4'-P energy: -13.862 tors. eta vs tors. theta energy: -33.583 Dist. restrs. and SS energy: 4.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -388.528960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.528960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.646408 (E_RNA) where: Base-Base interactions energy: -285.714 where: short stacking energy: -93.781 Base-Backbone interact. energy: 2.349 local terms energy: -107.282032 where: bonds (distance) C4'-P energy: -17.057 bonds (distance) P-C4' energy: -23.695 flat angles C4'-P-C4' energy: -22.356 flat angles P-C4'-P energy: -18.494 tors. eta vs tors. theta energy: -25.679 Dist. restrs. and SS energy: 2.117 (S_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: 98 Temperature: 0.900000 Total energy: -605.057365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.057365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.250995 (E_RNA) where: Base-Base interactions energy: -437.900 where: short stacking energy: -171.733 Base-Backbone interact. energy: -0.001 local terms energy: -167.350141 where: bonds (distance) C4'-P energy: -26.588 bonds (distance) P-C4' energy: -28.901 flat angles C4'-P-C4' energy: -34.570 flat angles P-C4'-P energy: -24.189 tors. eta vs tors. theta energy: -53.102 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: 7 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -604.411873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.411873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.567070 (E_RNA) where: Base-Base interactions energy: -438.149 where: short stacking energy: -164.774 Base-Backbone interact. energy: -0.002 local terms energy: -166.416044 where: bonds (distance) C4'-P energy: -26.873 bonds (distance) P-C4' energy: -29.358 flat angles C4'-P-C4' energy: -34.938 flat angles P-C4'-P energy: -25.114 tors. eta vs tors. theta energy: -50.134 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -591.555941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.555941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.664747 (E_RNA) where: Base-Base interactions energy: -428.315 where: short stacking energy: -166.784 Base-Backbone interact. energy: -0.001 local terms energy: -163.348366 where: bonds (distance) C4'-P energy: -31.276 bonds (distance) P-C4' energy: -28.709 flat angles C4'-P-C4' energy: -31.617 flat angles P-C4'-P energy: -23.740 tors. eta vs tors. theta energy: -48.006 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -569.546673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.546673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.974110 (E_RNA) where: Base-Base interactions energy: -415.727 where: short stacking energy: -158.925 Base-Backbone interact. energy: -0.454 local terms energy: -153.792601 where: bonds (distance) C4'-P energy: -25.816 bonds (distance) P-C4' energy: -26.729 flat angles C4'-P-C4' energy: -29.541 flat angles P-C4'-P energy: -24.117 tors. eta vs tors. theta energy: -47.590 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: 4 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -548.892489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.892489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.564225 (E_RNA) where: Base-Base interactions energy: -414.950 where: short stacking energy: -157.785 Base-Backbone interact. energy: -0.572 local terms energy: -135.585196 where: bonds (distance) C4'-P energy: -23.136 bonds (distance) P-C4' energy: -25.771 flat angles C4'-P-C4' energy: -27.570 flat angles P-C4'-P energy: -17.598 tors. eta vs tors. theta energy: -41.510 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.542 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -528.340997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.340997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.734190 (E_RNA) where: Base-Base interactions energy: -383.141 where: short stacking energy: -135.277 Base-Backbone interact. energy: -0.615 local terms energy: -144.978420 where: bonds (distance) C4'-P energy: -26.553 bonds (distance) P-C4' energy: -29.668 flat angles C4'-P-C4' energy: -30.924 flat angles P-C4'-P energy: -18.422 tors. eta vs tors. theta energy: -39.410 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: 2 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -503.385293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.385293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.056591 (E_RNA) where: Base-Base interactions energy: -373.666 where: short stacking energy: -132.810 Base-Backbone interact. energy: 2.505 local terms energy: -132.895271 where: bonds (distance) C4'-P energy: -23.108 bonds (distance) P-C4' energy: -27.629 flat angles C4'-P-C4' energy: -28.867 flat angles P-C4'-P energy: -12.362 tors. eta vs tors. theta energy: -40.930 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: 8, replica: 6 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -492.280922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.280922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.834441 (E_RNA) where: Base-Base interactions energy: -363.283 where: short stacking energy: -131.924 Base-Backbone interact. energy: -1.179 local terms energy: -130.740031 where: bonds (distance) C4'-P energy: -22.499 bonds (distance) P-C4' energy: -26.559 flat angles C4'-P-C4' energy: -31.518 flat angles P-C4'-P energy: -13.383 tors. eta vs tors. theta energy: -36.780 Dist. restrs. and SS energy: 1.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.368 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -470.507689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.507689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.548577 (E_RNA) where: Base-Base interactions energy: -349.818 where: short stacking energy: -123.190 Base-Backbone interact. energy: 1.414 local terms energy: -123.144413 where: bonds (distance) C4'-P energy: -20.586 bonds (distance) P-C4' energy: -25.827 flat angles C4'-P-C4' energy: -25.824 flat angles P-C4'-P energy: -19.148 tors. eta vs tors. theta energy: -31.758 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -375.316836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.316836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.485417 (E_RNA) where: Base-Base interactions energy: -279.735 where: short stacking energy: -95.290 Base-Backbone interact. energy: -2.721 local terms energy: -96.029181 where: bonds (distance) C4'-P energy: -18.796 bonds (distance) P-C4' energy: -18.331 flat angles C4'-P-C4' energy: -18.009 flat angles P-C4'-P energy: -16.841 tors. eta vs tors. theta energy: -24.052 Dist. restrs. and SS energy: 3.169 (S_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: 99 Temperature: 0.900000 Total energy: -606.072666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.072666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.191242 (E_RNA) where: Base-Base interactions energy: -441.535 where: short stacking energy: -171.283 Base-Backbone interact. energy: -0.002 local terms energy: -164.654046 where: bonds (distance) C4'-P energy: -27.233 bonds (distance) P-C4' energy: -27.725 flat angles C4'-P-C4' energy: -33.394 flat angles P-C4'-P energy: -25.843 tors. eta vs tors. theta energy: -50.459 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -604.182419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.182419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.316756 (E_RNA) where: Base-Base interactions energy: -441.923 where: short stacking energy: -174.155 Base-Backbone interact. energy: -0.001 local terms energy: -162.393631 where: bonds (distance) C4'-P energy: -28.909 bonds (distance) P-C4' energy: -28.242 flat angles C4'-P-C4' energy: -30.284 flat angles P-C4'-P energy: -24.100 tors. eta vs tors. theta energy: -50.859 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -587.512480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.512480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.730792 (E_RNA) where: Base-Base interactions energy: -433.428 where: short stacking energy: -168.043 Base-Backbone interact. energy: -0.001 local terms energy: -154.301834 where: bonds (distance) C4'-P energy: -28.553 bonds (distance) P-C4' energy: -25.535 flat angles C4'-P-C4' energy: -24.919 flat angles P-C4'-P energy: -25.917 tors. eta vs tors. theta energy: -49.377 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -559.521774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.521774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.154027 (E_RNA) where: Base-Base interactions energy: -417.233 where: short stacking energy: -158.489 Base-Backbone interact. energy: 0.531 local terms energy: -145.787851 where: bonds (distance) C4'-P energy: -22.897 bonds (distance) P-C4' energy: -25.277 flat angles C4'-P-C4' energy: -30.375 flat angles P-C4'-P energy: -24.761 tors. eta vs tors. theta energy: -42.479 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.336 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -562.237713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.237713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.663697 (E_RNA) where: Base-Base interactions energy: -406.832 where: short stacking energy: -151.414 Base-Backbone interact. energy: 0.534 local terms energy: -156.366070 where: bonds (distance) C4'-P energy: -26.219 bonds (distance) P-C4' energy: -29.772 flat angles C4'-P-C4' energy: -28.603 flat angles P-C4'-P energy: -25.804 tors. eta vs tors. theta energy: -45.968 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -528.351039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.351039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.574696 (E_RNA) where: Base-Base interactions energy: -387.012 where: short stacking energy: -136.229 Base-Backbone interact. energy: -0.279 local terms energy: -141.283134 where: bonds (distance) C4'-P energy: -23.071 bonds (distance) P-C4' energy: -25.258 flat angles C4'-P-C4' energy: -29.684 flat angles P-C4'-P energy: -21.342 tors. eta vs tors. theta energy: -41.927 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: 7, replica: 2 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -492.901243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.901243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.472116 (E_RNA) where: Base-Base interactions energy: -361.093 where: short stacking energy: -126.774 Base-Backbone interact. energy: 1.556 local terms energy: -133.934996 where: bonds (distance) C4'-P energy: -25.208 bonds (distance) P-C4' energy: -22.397 flat angles C4'-P-C4' energy: -28.236 flat angles P-C4'-P energy: -20.959 tors. eta vs tors. theta energy: -37.135 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: 3 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -496.839303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.839303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.004294 (E_RNA) where: Base-Base interactions energy: -366.521 where: short stacking energy: -140.341 Base-Backbone interact. energy: 2.596 local terms energy: -134.079843 where: bonds (distance) C4'-P energy: -25.725 bonds (distance) P-C4' energy: -26.582 flat angles C4'-P-C4' energy: -26.240 flat angles P-C4'-P energy: -18.051 tors. eta vs tors. theta energy: -37.483 Dist. restrs. and SS energy: 1.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -504.741117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.741117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.547031 (E_RNA) where: Base-Base interactions energy: -379.606 where: short stacking energy: -142.377 Base-Backbone interact. energy: -0.940 local terms energy: -127.612810 where: bonds (distance) C4'-P energy: -27.965 bonds (distance) P-C4' energy: -17.787 flat angles C4'-P-C4' energy: -28.035 flat angles P-C4'-P energy: -13.343 tors. eta vs tors. theta energy: -40.483 Dist. restrs. and SS energy: 1.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.612 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -369.951563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.951563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.708881 (E_RNA) where: Base-Base interactions energy: -282.366 where: short stacking energy: -93.128 Base-Backbone interact. energy: 0.079 local terms energy: -95.421227 where: bonds (distance) C4'-P energy: -19.647 bonds (distance) P-C4' energy: -26.295 flat angles C4'-P-C4' energy: -10.301 flat angles P-C4'-P energy: -13.812 tors. eta vs tors. theta energy: -25.365 Dist. restrs. and SS energy: 7.757 (S_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: 100 Temperature: 0.900000 Total energy: -612.206372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.206372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.246290 (E_RNA) where: Base-Base interactions energy: -444.675 where: short stacking energy: -171.921 Base-Backbone interact. energy: -0.001 local terms energy: -168.021318 where: bonds (distance) C4'-P energy: -26.646 bonds (distance) P-C4' energy: -27.735 flat angles C4'-P-C4' energy: -33.337 flat angles P-C4'-P energy: -27.629 tors. eta vs tors. theta energy: -52.674 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.451 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -598.862158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.862158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.154507 (E_RNA) where: Base-Base interactions energy: -439.847 where: short stacking energy: -173.714 Base-Backbone interact. energy: -0.136 local terms energy: -159.170973 where: bonds (distance) C4'-P energy: -27.283 bonds (distance) P-C4' energy: -23.928 flat angles C4'-P-C4' energy: -32.448 flat angles P-C4'-P energy: -26.863 tors. eta vs tors. theta energy: -48.649 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: 3, replica: 1 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -592.521830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.521830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.717498 (E_RNA) where: Base-Base interactions energy: -432.426 where: short stacking energy: -170.404 Base-Backbone interact. energy: -0.289 local terms energy: -160.002283 where: bonds (distance) C4'-P energy: -28.114 bonds (distance) P-C4' energy: -27.649 flat angles C4'-P-C4' energy: -32.460 flat angles P-C4'-P energy: -22.068 tors. eta vs tors. theta energy: -49.711 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -555.013008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.013008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.374583 (E_RNA) where: Base-Base interactions energy: -417.905 where: short stacking energy: -149.169 Base-Backbone interact. energy: -0.623 local terms energy: -136.846764 where: bonds (distance) C4'-P energy: -21.694 bonds (distance) P-C4' energy: -21.700 flat angles C4'-P-C4' energy: -31.240 flat angles P-C4'-P energy: -21.952 tors. eta vs tors. theta energy: -40.260 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: 5 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -557.299399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.299399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.789445 (E_RNA) where: Base-Base interactions energy: -409.411 where: short stacking energy: -152.717 Base-Backbone interact. energy: -0.594 local terms energy: -147.784242 where: bonds (distance) C4'-P energy: -27.440 bonds (distance) P-C4' energy: -22.429 flat angles C4'-P-C4' energy: -28.814 flat angles P-C4'-P energy: -25.641 tors. eta vs tors. theta energy: -43.460 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -520.022967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.022967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.284414 (E_RNA) where: Base-Base interactions energy: -389.141 where: short stacking energy: -144.109 Base-Backbone interact. energy: 0.050 local terms energy: -131.194190 where: bonds (distance) C4'-P energy: -15.844 bonds (distance) P-C4' energy: -31.561 flat angles C4'-P-C4' energy: -26.841 flat angles P-C4'-P energy: -17.980 tors. eta vs tors. theta energy: -38.968 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: 3 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -514.300442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.300442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.242389 (E_RNA) where: Base-Base interactions energy: -388.841 where: short stacking energy: -150.065 Base-Backbone interact. energy: 7.385 local terms energy: -133.786719 where: bonds (distance) C4'-P energy: -27.361 bonds (distance) P-C4' energy: -22.624 flat angles C4'-P-C4' energy: -25.766 flat angles P-C4'-P energy: -22.254 tors. eta vs tors. theta energy: -35.780 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -488.112074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.112074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.055175 (E_RNA) where: Base-Base interactions energy: -360.904 where: short stacking energy: -134.244 Base-Backbone interact. energy: 1.738 local terms energy: -133.888850 where: bonds (distance) C4'-P energy: -24.405 bonds (distance) P-C4' energy: -27.717 flat angles C4'-P-C4' energy: -25.606 flat angles P-C4'-P energy: -17.524 tors. eta vs tors. theta energy: -38.637 Dist. restrs. and SS energy: 4.943 (S_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: 100 Temperature: 1.300000 Total energy: -496.911003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.911003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.119326 (E_RNA) where: Base-Base interactions energy: -365.603 where: short stacking energy: -135.722 Base-Backbone interact. energy: 1.839 local terms energy: -137.545850 where: bonds (distance) C4'-P energy: -22.086 bonds (distance) P-C4' energy: -29.442 flat angles C4'-P-C4' energy: -28.424 flat angles P-C4'-P energy: -19.157 tors. eta vs tors. theta energy: -38.437 Dist. restrs. and SS energy: 1.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.191 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -345.186743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.186743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.331921 (E_RNA) where: Base-Base interactions energy: -256.002 where: short stacking energy: -93.477 Base-Backbone interact. energy: -1.438 local terms energy: -97.891778 where: bonds (distance) C4'-P energy: -19.301 bonds (distance) P-C4' energy: -23.134 flat angles C4'-P-C4' energy: -17.060 flat angles P-C4'-P energy: -20.790 tors. eta vs tors. theta energy: -17.606 Dist. restrs. and SS energy: 10.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -603.012433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.012433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.227037 (E_RNA) where: Base-Base interactions energy: -443.360 where: short stacking energy: -172.331 Base-Backbone interact. energy: -0.002 local terms energy: -159.864646 where: bonds (distance) C4'-P energy: -25.666 bonds (distance) P-C4' energy: -26.326 flat angles C4'-P-C4' energy: -35.042 flat angles P-C4'-P energy: -23.041 tors. eta vs tors. theta energy: -49.789 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: 1 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -604.088155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.088155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.417293 (E_RNA) where: Base-Base interactions energy: -433.197 where: short stacking energy: -167.368 Base-Backbone interact. energy: -0.000 local terms energy: -171.219691 where: bonds (distance) C4'-P energy: -28.835 bonds (distance) P-C4' energy: -30.641 flat angles C4'-P-C4' energy: -33.904 flat angles P-C4'-P energy: -28.982 tors. eta vs tors. theta energy: -48.859 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: 9 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -603.831170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.831170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.004537 (E_RNA) where: Base-Base interactions energy: -439.190 where: short stacking energy: -171.343 Base-Backbone interact. energy: -0.009 local terms energy: -164.806024 where: bonds (distance) C4'-P energy: -27.340 bonds (distance) P-C4' energy: -30.659 flat angles C4'-P-C4' energy: -31.892 flat angles P-C4'-P energy: -23.992 tors. eta vs tors. theta energy: -50.922 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: 5 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -561.725734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.725734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.809357 (E_RNA) where: Base-Base interactions energy: -413.540 where: short stacking energy: -147.888 Base-Backbone interact. energy: -0.404 local terms energy: -148.552039 where: bonds (distance) C4'-P energy: -27.588 bonds (distance) P-C4' energy: -28.900 flat angles C4'-P-C4' energy: -25.618 flat angles P-C4'-P energy: -22.405 tors. eta vs tors. theta energy: -44.041 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.686 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -539.555399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.555399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.213588 (E_RNA) where: Base-Base interactions energy: -405.904 where: short stacking energy: -151.494 Base-Backbone interact. energy: 3.534 local terms energy: -138.189000 where: bonds (distance) C4'-P energy: -15.249 bonds (distance) P-C4' energy: -29.900 flat angles C4'-P-C4' energy: -32.234 flat angles P-C4'-P energy: -19.543 tors. eta vs tors. theta energy: -41.264 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.346 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -528.664257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.664257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.290927 (E_RNA) where: Base-Base interactions energy: -376.168 where: short stacking energy: -140.903 Base-Backbone interact. energy: 1.700 local terms energy: -154.822927 where: bonds (distance) C4'-P energy: -29.006 bonds (distance) P-C4' energy: -28.012 flat angles C4'-P-C4' energy: -33.091 flat angles P-C4'-P energy: -19.791 tors. eta vs tors. theta energy: -44.924 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -509.905421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.905421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.620615 (E_RNA) where: Base-Base interactions energy: -393.915 where: short stacking energy: -146.050 Base-Backbone interact. energy: -0.096 local terms energy: -116.665278 where: bonds (distance) C4'-P energy: -15.040 bonds (distance) P-C4' energy: -11.945 flat angles C4'-P-C4' energy: -28.291 flat angles P-C4'-P energy: -23.758 tors. eta vs tors. theta energy: -37.631 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -502.791551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.791551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.241028 (E_RNA) where: Base-Base interactions energy: -374.481 where: short stacking energy: -136.317 Base-Backbone interact. energy: 0.273 local terms energy: -130.032592 where: bonds (distance) C4'-P energy: -21.169 bonds (distance) P-C4' energy: -27.632 flat angles C4'-P-C4' energy: -30.346 flat angles P-C4'-P energy: -16.183 tors. eta vs tors. theta energy: -34.703 Dist. restrs. and SS energy: 1.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -470.929555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.929555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.763822 (E_RNA) where: Base-Base interactions energy: -345.245 where: short stacking energy: -128.978 Base-Backbone interact. energy: 0.113 local terms energy: -128.426562 where: bonds (distance) C4'-P energy: -24.257 bonds (distance) P-C4' energy: -26.962 flat angles C4'-P-C4' energy: -25.378 flat angles P-C4'-P energy: -19.828 tors. eta vs tors. theta energy: -32.002 Dist. restrs. and SS energy: 1.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.795 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -339.489768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.489768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.692576 (E_RNA) where: Base-Base interactions energy: -252.340 where: short stacking energy: -92.970 Base-Backbone interact. energy: -0.564 local terms energy: -94.788382 where: bonds (distance) C4'-P energy: -15.925 bonds (distance) P-C4' energy: -17.850 flat angles C4'-P-C4' energy: -22.740 flat angles P-C4'-P energy: -11.598 tors. eta vs tors. theta energy: -26.674 Dist. restrs. and SS energy: 8.203 (S_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: 102 Temperature: 0.900000 Total energy: -600.054396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.054396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.634012 (E_RNA) where: Base-Base interactions energy: -436.024 where: short stacking energy: -169.678 Base-Backbone interact. energy: -0.002 local terms energy: -164.608203 where: bonds (distance) C4'-P energy: -28.391 bonds (distance) P-C4' energy: -29.809 flat angles C4'-P-C4' energy: -34.147 flat angles P-C4'-P energy: -22.595 tors. eta vs tors. theta energy: -49.667 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: 1 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -594.335819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.335819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.547556 (E_RNA) where: Base-Base interactions energy: -443.002 where: short stacking energy: -171.471 Base-Backbone interact. energy: -0.041 local terms energy: -151.504131 where: bonds (distance) C4'-P energy: -23.679 bonds (distance) P-C4' energy: -21.663 flat angles C4'-P-C4' energy: -32.755 flat angles P-C4'-P energy: -24.881 tors. eta vs tors. theta energy: -48.526 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: 5 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -570.980329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.980329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.383488 (E_RNA) where: Base-Base interactions energy: -416.807 where: short stacking energy: -160.385 Base-Backbone interact. energy: -0.187 local terms energy: -154.389162 where: bonds (distance) C4'-P energy: -24.450 bonds (distance) P-C4' energy: -30.181 flat angles C4'-P-C4' energy: -30.904 flat angles P-C4'-P energy: -22.797 tors. eta vs tors. theta energy: -46.057 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: 9 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -586.436561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.436561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.386018 (E_RNA) where: Base-Base interactions energy: -423.720 where: short stacking energy: -168.764 Base-Backbone interact. energy: -0.001 local terms energy: -164.592528 where: bonds (distance) C4'-P energy: -29.053 bonds (distance) P-C4' energy: -27.847 flat angles C4'-P-C4' energy: -34.381 flat angles P-C4'-P energy: -23.465 tors. eta vs tors. theta energy: -49.846 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.927 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -528.477072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.477072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.453342 (E_RNA) where: Base-Base interactions energy: -393.573 where: short stacking energy: -148.225 Base-Backbone interact. energy: -0.258 local terms energy: -135.622881 where: bonds (distance) C4'-P energy: -19.512 bonds (distance) P-C4' energy: -29.460 flat angles C4'-P-C4' energy: -26.896 flat angles P-C4'-P energy: -21.711 tors. eta vs tors. theta energy: -38.045 Dist. restrs. and SS energy: 0.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -539.841472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.841472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.306766 (E_RNA) where: Base-Base interactions energy: -400.058 where: short stacking energy: -145.622 Base-Backbone interact. energy: -0.356 local terms energy: -139.891958 where: bonds (distance) C4'-P energy: -29.941 bonds (distance) P-C4' energy: -25.291 flat angles C4'-P-C4' energy: -23.551 flat angles P-C4'-P energy: -22.415 tors. eta vs tors. theta energy: -38.693 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: 2 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -519.652683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.652683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.467458 (E_RNA) where: Base-Base interactions energy: -387.634 where: short stacking energy: -137.432 Base-Backbone interact. energy: 0.341 local terms energy: -133.174926 where: bonds (distance) C4'-P energy: -20.041 bonds (distance) P-C4' energy: -23.471 flat angles C4'-P-C4' energy: -30.200 flat angles P-C4'-P energy: -17.696 tors. eta vs tors. theta energy: -41.767 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -502.518119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.518119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.048477 (E_RNA) where: Base-Base interactions energy: -376.644 where: short stacking energy: -133.909 Base-Backbone interact. energy: 1.821 local terms energy: -130.225698 where: bonds (distance) C4'-P energy: -22.244 bonds (distance) P-C4' energy: -20.625 flat angles C4'-P-C4' energy: -31.763 flat angles P-C4'-P energy: -16.447 tors. eta vs tors. theta energy: -39.148 Dist. restrs. and SS energy: 2.530 (S_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: 102 Temperature: 1.300000 Total energy: -482.807731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.807731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.812703 (E_RNA) where: Base-Base interactions energy: -364.503 where: short stacking energy: -138.649 Base-Backbone interact. energy: -0.054 local terms energy: -121.658521 where: bonds (distance) C4'-P energy: -16.994 bonds (distance) P-C4' energy: -25.978 flat angles C4'-P-C4' energy: -25.295 flat angles P-C4'-P energy: -18.441 tors. eta vs tors. theta energy: -34.950 Dist. restrs. and SS energy: 3.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.403 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -405.599186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.599186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.318387 (E_RNA) where: Base-Base interactions energy: -289.760 where: short stacking energy: -101.611 Base-Backbone interact. energy: -1.370 local terms energy: -120.188786 where: bonds (distance) C4'-P energy: -26.248 bonds (distance) P-C4' energy: -25.522 flat angles C4'-P-C4' energy: -25.110 flat angles P-C4'-P energy: -16.123 tors. eta vs tors. theta energy: -27.185 Dist. restrs. and SS energy: 5.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -603.061280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.061280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.449838 (E_RNA) where: Base-Base interactions energy: -447.675 where: short stacking energy: -171.585 Base-Backbone interact. energy: -0.241 local terms energy: -155.534062 where: bonds (distance) C4'-P energy: -25.341 bonds (distance) P-C4' energy: -25.781 flat angles C4'-P-C4' energy: -32.605 flat angles P-C4'-P energy: -23.909 tors. eta vs tors. theta energy: -47.898 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: 5 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -578.977057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.977057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.294298 (E_RNA) where: Base-Base interactions energy: -422.202 where: short stacking energy: -162.965 Base-Backbone interact. energy: -0.248 local terms energy: -157.141074 where: bonds (distance) C4'-P energy: -21.717 bonds (distance) P-C4' energy: -30.689 flat angles C4'-P-C4' energy: -32.646 flat angles P-C4'-P energy: -25.247 tors. eta vs tors. theta energy: -46.841 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.297 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -585.093870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.093870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.346787 (E_RNA) where: Base-Base interactions energy: -433.976 where: short stacking energy: -169.208 Base-Backbone interact. energy: -0.002 local terms energy: -151.369266 where: bonds (distance) C4'-P energy: -16.464 bonds (distance) P-C4' energy: -30.527 flat angles C4'-P-C4' energy: -28.795 flat angles P-C4'-P energy: -26.144 tors. eta vs tors. theta energy: -49.439 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: 9 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -583.415327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.415327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.784819 (E_RNA) where: Base-Base interactions energy: -427.566 where: short stacking energy: -162.929 Base-Backbone interact. energy: -0.001 local terms energy: -156.217914 where: bonds (distance) C4'-P energy: -22.745 bonds (distance) P-C4' energy: -31.903 flat angles C4'-P-C4' energy: -31.612 flat angles P-C4'-P energy: -20.302 tors. eta vs tors. theta energy: -49.656 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: 3 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -541.484204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.484204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.752770 (E_RNA) where: Base-Base interactions energy: -399.106 where: short stacking energy: -142.838 Base-Backbone interact. energy: -0.261 local terms energy: -142.385128 where: bonds (distance) C4'-P energy: -25.598 bonds (distance) P-C4' energy: -26.650 flat angles C4'-P-C4' energy: -30.705 flat angles P-C4'-P energy: -20.670 tors. eta vs tors. theta energy: -38.762 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -542.072220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.072220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.808519 (E_RNA) where: Base-Base interactions energy: -411.570 where: short stacking energy: -151.383 Base-Backbone interact. energy: -0.004 local terms energy: -131.429119 where: bonds (distance) C4'-P energy: -19.479 bonds (distance) P-C4' energy: -25.057 flat angles C4'-P-C4' energy: -27.589 flat angles P-C4'-P energy: -19.344 tors. eta vs tors. theta energy: -39.960 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -524.400676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.400676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.791350 (E_RNA) where: Base-Base interactions energy: -392.083 where: short stacking energy: -142.952 Base-Backbone interact. energy: -0.258 local terms energy: -132.450119 where: bonds (distance) C4'-P energy: -20.828 bonds (distance) P-C4' energy: -21.034 flat angles C4'-P-C4' energy: -32.122 flat angles P-C4'-P energy: -20.847 tors. eta vs tors. theta energy: -37.618 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: 8 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -500.619839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.619839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.880643 (E_RNA) where: Base-Base interactions energy: -374.687 where: short stacking energy: -141.136 Base-Backbone interact. energy: 3.761 local terms energy: -131.954137 where: bonds (distance) C4'-P energy: -25.074 bonds (distance) P-C4' energy: -21.030 flat angles C4'-P-C4' energy: -30.483 flat angles P-C4'-P energy: -14.729 tors. eta vs tors. theta energy: -40.637 Dist. restrs. and SS energy: 2.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -488.364771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.364771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.346566 (E_RNA) where: Base-Base interactions energy: -368.677 where: short stacking energy: -144.999 Base-Backbone interact. energy: 8.597 local terms energy: -129.448755 where: bonds (distance) C4'-P energy: -28.493 bonds (distance) P-C4' energy: -27.897 flat angles C4'-P-C4' energy: -23.094 flat angles P-C4'-P energy: -13.633 tors. eta vs tors. theta energy: -36.332 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.182 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -408.483220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.483220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.728815 (E_RNA) where: Base-Base interactions energy: -299.989 where: short stacking energy: -116.952 Base-Backbone interact. energy: -0.604 local terms energy: -110.135518 where: bonds (distance) C4'-P energy: -23.222 bonds (distance) P-C4' energy: -23.723 flat angles C4'-P-C4' energy: -24.514 flat angles P-C4'-P energy: -10.895 tors. eta vs tors. theta energy: -27.782 Dist. restrs. and SS energy: 2.246 (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: 104 Temperature: 0.900000 Total energy: -599.943657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.943657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.380897 (E_RNA) where: Base-Base interactions energy: -435.716 where: short stacking energy: -167.325 Base-Backbone interact. energy: -0.123 local terms energy: -164.541954 where: bonds (distance) C4'-P energy: -26.630 bonds (distance) P-C4' energy: -32.017 flat angles C4'-P-C4' energy: -33.163 flat angles P-C4'-P energy: -21.871 tors. eta vs tors. theta energy: -50.861 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: 5 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -577.277334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.277334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.109301 (E_RNA) where: Base-Base interactions energy: -428.724 where: short stacking energy: -164.804 Base-Backbone interact. energy: -0.165 local terms energy: -149.466325 where: bonds (distance) C4'-P energy: -23.308 bonds (distance) P-C4' energy: -29.701 flat angles C4'-P-C4' energy: -30.716 flat angles P-C4'-P energy: -18.478 tors. eta vs tors. theta energy: -47.263 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.245 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -602.770219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.770219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.901194 (E_RNA) where: Base-Base interactions energy: -437.707 where: short stacking energy: -166.506 Base-Backbone interact. energy: -0.000 local terms energy: -165.193476 where: bonds (distance) C4'-P energy: -20.147 bonds (distance) P-C4' energy: -32.052 flat angles C4'-P-C4' energy: -35.657 flat angles P-C4'-P energy: -25.106 tors. eta vs tors. theta energy: -52.231 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: 9 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -584.021978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.021978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.179465 (E_RNA) where: Base-Base interactions energy: -434.671 where: short stacking energy: -171.741 Base-Backbone interact. energy: -0.000 local terms energy: -149.508218 where: bonds (distance) C4'-P energy: -21.461 bonds (distance) P-C4' energy: -19.092 flat angles C4'-P-C4' energy: -33.638 flat angles P-C4'-P energy: -25.979 tors. eta vs tors. theta energy: -49.338 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: 4 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -546.686423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.686423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.951134 (E_RNA) where: Base-Base interactions energy: -412.172 where: short stacking energy: -152.066 Base-Backbone interact. energy: 1.064 local terms energy: -135.843563 where: bonds (distance) C4'-P energy: -22.817 bonds (distance) P-C4' energy: -27.279 flat angles C4'-P-C4' energy: -28.170 flat angles P-C4'-P energy: -17.635 tors. eta vs tors. theta energy: -39.943 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -521.309239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.309239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.455810 (E_RNA) where: Base-Base interactions energy: -390.361 where: short stacking energy: -137.523 Base-Backbone interact. energy: 3.485 local terms energy: -134.579727 where: bonds (distance) C4'-P energy: -25.438 bonds (distance) P-C4' energy: -23.637 flat angles C4'-P-C4' energy: -27.884 flat angles P-C4'-P energy: -18.169 tors. eta vs tors. theta energy: -39.451 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: 104 Temperature: 1.200000 Total energy: -506.946375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.946375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.208440 (E_RNA) where: Base-Base interactions energy: -378.602 where: short stacking energy: -133.480 Base-Backbone interact. energy: -0.801 local terms energy: -128.806095 where: bonds (distance) C4'-P energy: -21.184 bonds (distance) P-C4' energy: -28.642 flat angles C4'-P-C4' energy: -25.965 flat angles P-C4'-P energy: -13.122 tors. eta vs tors. theta energy: -39.893 Dist. restrs. and SS energy: 1.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -499.765189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.765189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.338254 (E_RNA) where: Base-Base interactions energy: -372.148 where: short stacking energy: -132.807 Base-Backbone interact. energy: 2.792 local terms energy: -130.981605 where: bonds (distance) C4'-P energy: -15.184 bonds (distance) P-C4' energy: -28.157 flat angles C4'-P-C4' energy: -30.572 flat angles P-C4'-P energy: -17.666 tors. eta vs tors. theta energy: -39.403 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: 9, replica: 6 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -489.700422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.700422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.502225 (E_RNA) where: Base-Base interactions energy: -370.204 where: short stacking energy: -128.741 Base-Backbone interact. energy: -0.126 local terms energy: -124.459936 where: bonds (distance) C4'-P energy: -18.220 bonds (distance) P-C4' energy: -30.361 flat angles C4'-P-C4' energy: -26.737 flat angles P-C4'-P energy: -13.870 tors. eta vs tors. theta energy: -35.272 Dist. restrs. and SS energy: 2.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.288 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -426.534004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.534004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.364342 (E_RNA) where: Base-Base interactions energy: -311.028 where: short stacking energy: -119.376 Base-Backbone interact. energy: -0.960 local terms energy: -120.376513 where: bonds (distance) C4'-P energy: -22.832 bonds (distance) P-C4' energy: -22.931 flat angles C4'-P-C4' energy: -25.296 flat angles P-C4'-P energy: -20.612 tors. eta vs tors. theta energy: -28.706 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: 7 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -600.356918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.356918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.656400 (E_RNA) where: Base-Base interactions energy: -452.372 where: short stacking energy: -172.612 Base-Backbone interact. energy: -0.128 local terms energy: -148.156465 where: bonds (distance) C4'-P energy: -29.743 bonds (distance) P-C4' energy: -24.931 flat angles C4'-P-C4' energy: -25.948 flat angles P-C4'-P energy: -18.281 tors. eta vs tors. theta energy: -49.252 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -596.631023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.631023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.716411 (E_RNA) where: Base-Base interactions energy: -444.158 where: short stacking energy: -165.682 Base-Backbone interact. energy: -0.003 local terms energy: -152.555773 where: bonds (distance) C4'-P energy: -21.957 bonds (distance) P-C4' energy: -25.606 flat angles C4'-P-C4' energy: -32.169 flat angles P-C4'-P energy: -23.439 tors. eta vs tors. theta energy: -49.385 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: 5 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -576.175069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.175069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.344297 (E_RNA) where: Base-Base interactions energy: -425.681 where: short stacking energy: -158.964 Base-Backbone interact. energy: -0.243 local terms energy: -150.419484 where: bonds (distance) C4'-P energy: -20.742 bonds (distance) P-C4' energy: -31.611 flat angles C4'-P-C4' energy: -27.420 flat angles P-C4'-P energy: -25.859 tors. eta vs tors. theta energy: -44.786 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: 9 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -585.590011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.590011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.372520 (E_RNA) where: Base-Base interactions energy: -431.539 where: short stacking energy: -169.734 Base-Backbone interact. energy: -0.001 local terms energy: -155.175262 where: bonds (distance) C4'-P energy: -23.080 bonds (distance) P-C4' energy: -25.290 flat angles C4'-P-C4' energy: -31.329 flat angles P-C4'-P energy: -25.759 tors. eta vs tors. theta energy: -49.716 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.343 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -558.281917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.281917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.737510 (E_RNA) where: Base-Base interactions energy: -415.053 where: short stacking energy: -156.490 Base-Backbone interact. energy: 0.105 local terms energy: -143.789566 where: bonds (distance) C4'-P energy: -24.226 bonds (distance) P-C4' energy: -31.423 flat angles C4'-P-C4' energy: -29.307 flat angles P-C4'-P energy: -18.903 tors. eta vs tors. theta energy: -39.930 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: 8 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -505.580220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.580220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.574005 (E_RNA) where: Base-Base interactions energy: -378.844 where: short stacking energy: -138.755 Base-Backbone interact. energy: 0.195 local terms energy: -127.925085 where: bonds (distance) C4'-P energy: -22.356 bonds (distance) P-C4' energy: -24.289 flat angles C4'-P-C4' energy: -25.459 flat angles P-C4'-P energy: -18.003 tors. eta vs tors. theta energy: -37.818 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -523.209513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.209513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.534093 (E_RNA) where: Base-Base interactions energy: -388.406 where: short stacking energy: -146.035 Base-Backbone interact. energy: 2.293 local terms energy: -138.421050 where: bonds (distance) C4'-P energy: -25.605 bonds (distance) P-C4' energy: -21.070 flat angles C4'-P-C4' energy: -26.304 flat angles P-C4'-P energy: -25.444 tors. eta vs tors. theta energy: -39.998 Dist. restrs. and SS energy: 1.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -490.305674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.305674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.310857 (E_RNA) where: Base-Base interactions energy: -362.912 where: short stacking energy: -129.127 Base-Backbone interact. energy: -0.375 local terms energy: -132.024105 where: bonds (distance) C4'-P energy: -23.481 bonds (distance) P-C4' energy: -27.606 flat angles C4'-P-C4' energy: -22.326 flat angles P-C4'-P energy: -22.600 tors. eta vs tors. theta energy: -36.011 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: 9, replica: 6 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -507.570448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.570448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.409207 (E_RNA) where: Base-Base interactions energy: -380.458 where: short stacking energy: -142.372 Base-Backbone interact. energy: 1.186 local terms energy: -132.816391 where: bonds (distance) C4'-P energy: -27.038 bonds (distance) P-C4' energy: -20.119 flat angles C4'-P-C4' energy: -30.293 flat angles P-C4'-P energy: -19.864 tors. eta vs tors. theta energy: -35.502 Dist. restrs. and SS energy: 3.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.679 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -455.624576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.624576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.032697 (E_RNA) where: Base-Base interactions energy: -343.729 where: short stacking energy: -125.834 Base-Backbone interact. energy: 5.310 local terms energy: -123.613672 where: bonds (distance) C4'-P energy: -24.082 bonds (distance) P-C4' energy: -24.351 flat angles C4'-P-C4' energy: -27.739 flat angles P-C4'-P energy: -15.617 tors. eta vs tors. theta energy: -31.824 Dist. restrs. and SS energy: 6.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -602.208207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.208207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.455977 (E_RNA) where: Base-Base interactions energy: -452.107 where: short stacking energy: -175.014 Base-Backbone interact. energy: -0.003 local terms energy: -150.756602 where: bonds (distance) C4'-P energy: -23.527 bonds (distance) P-C4' energy: -29.253 flat angles C4'-P-C4' energy: -27.376 flat angles P-C4'-P energy: -22.602 tors. eta vs tors. theta energy: -47.999 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.410 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -601.278120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.278120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.519561 (E_RNA) where: Base-Base interactions energy: -437.407 where: short stacking energy: -171.988 Base-Backbone interact. energy: -0.003 local terms energy: -164.110099 where: bonds (distance) C4'-P energy: -28.285 bonds (distance) P-C4' energy: -33.502 flat angles C4'-P-C4' energy: -27.304 flat angles P-C4'-P energy: -24.423 tors. eta vs tors. theta energy: -50.597 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -593.567237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.567237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.964484 (E_RNA) where: Base-Base interactions energy: -430.350 where: short stacking energy: -169.254 Base-Backbone interact. energy: -0.002 local terms energy: -163.613379 where: bonds (distance) C4'-P energy: -29.637 bonds (distance) P-C4' energy: -26.693 flat angles C4'-P-C4' energy: -32.863 flat angles P-C4'-P energy: -24.877 tors. eta vs tors. theta energy: -49.544 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: 5 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -565.271158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.271158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.769428 (E_RNA) where: Base-Base interactions energy: -413.491 where: short stacking energy: -155.681 Base-Backbone interact. energy: -0.239 local terms energy: -152.039821 where: bonds (distance) C4'-P energy: -25.417 bonds (distance) P-C4' energy: -27.474 flat angles C4'-P-C4' energy: -31.381 flat angles P-C4'-P energy: -22.825 tors. eta vs tors. theta energy: -44.943 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: 5, replica: 4 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -548.256250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.256250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.598029 (E_RNA) where: Base-Base interactions energy: -403.251 where: short stacking energy: -148.112 Base-Backbone interact. energy: 0.424 local terms energy: -145.771473 where: bonds (distance) C4'-P energy: -29.289 bonds (distance) P-C4' energy: -29.230 flat angles C4'-P-C4' energy: -31.671 flat angles P-C4'-P energy: -18.015 tors. eta vs tors. theta energy: -37.565 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -510.506410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.506410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.450765 (E_RNA) where: Base-Base interactions energy: -387.797 where: short stacking energy: -132.477 Base-Backbone interact. energy: 1.716 local terms energy: -125.369037 where: bonds (distance) C4'-P energy: -22.570 bonds (distance) P-C4' energy: -25.008 flat angles C4'-P-C4' energy: -25.373 flat angles P-C4'-P energy: -16.453 tors. eta vs tors. theta energy: -35.963 Dist. restrs. and SS energy: 0.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -485.886423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.886423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.593154 (E_RNA) where: Base-Base interactions energy: -358.960 where: short stacking energy: -128.248 Base-Backbone interact. energy: -0.616 local terms energy: -127.017303 where: bonds (distance) C4'-P energy: -21.131 bonds (distance) P-C4' energy: -21.353 flat angles C4'-P-C4' energy: -30.586 flat angles P-C4'-P energy: -19.266 tors. eta vs tors. theta energy: -34.681 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: 8, replica: 3 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -503.588438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.588438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.663042 (E_RNA) where: Base-Base interactions energy: -363.300 where: short stacking energy: -135.114 Base-Backbone interact. energy: 5.025 local terms energy: -146.388154 where: bonds (distance) C4'-P energy: -27.809 bonds (distance) P-C4' energy: -26.718 flat angles C4'-P-C4' energy: -31.613 flat angles P-C4'-P energy: -17.317 tors. eta vs tors. theta energy: -42.932 Dist. restrs. and SS energy: 1.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -470.898370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.898370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.628367 (E_RNA) where: Base-Base interactions energy: -334.068 where: short stacking energy: -120.572 Base-Backbone interact. energy: 0.092 local terms energy: -140.652621 where: bonds (distance) C4'-P energy: -26.532 bonds (distance) P-C4' energy: -31.327 flat angles C4'-P-C4' energy: -24.507 flat angles P-C4'-P energy: -24.351 tors. eta vs tors. theta energy: -33.936 Dist. restrs. and SS energy: 3.730 (S_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: 106 Temperature: 1.350000 Total energy: -485.833879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.833879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.595986 (E_RNA) where: Base-Base interactions energy: -355.524 where: short stacking energy: -136.032 Base-Backbone interact. energy: -0.798 local terms energy: -133.032166 where: bonds (distance) C4'-P energy: -21.879 bonds (distance) P-C4' energy: -30.708 flat angles C4'-P-C4' energy: -25.620 flat angles P-C4'-P energy: -21.155 tors. eta vs tors. theta energy: -33.670 Dist. restrs. and SS energy: 2.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.759 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -611.115126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.115126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.409270 (E_RNA) where: Base-Base interactions energy: -446.273 where: short stacking energy: -174.577 Base-Backbone interact. energy: -0.001 local terms energy: -165.312912 where: bonds (distance) C4'-P energy: -29.501 bonds (distance) P-C4' energy: -28.696 flat angles C4'-P-C4' energy: -34.908 flat angles P-C4'-P energy: -22.699 tors. eta vs tors. theta energy: -49.509 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -601.940488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.940488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.200558 (E_RNA) where: Base-Base interactions energy: -436.642 where: short stacking energy: -170.272 Base-Backbone interact. energy: -0.159 local terms energy: -165.399926 where: bonds (distance) C4'-P energy: -29.609 bonds (distance) P-C4' energy: -25.329 flat angles C4'-P-C4' energy: -34.789 flat angles P-C4'-P energy: -22.601 tors. eta vs tors. theta energy: -53.073 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -588.337668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.337668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.721018 (E_RNA) where: Base-Base interactions energy: -431.618 where: short stacking energy: -169.277 Base-Backbone interact. energy: -0.001 local terms energy: -157.102213 where: bonds (distance) C4'-P energy: -26.889 bonds (distance) P-C4' energy: -28.012 flat angles C4'-P-C4' energy: -31.952 flat angles P-C4'-P energy: -21.283 tors. eta vs tors. theta energy: -48.967 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: 4, replica: 5 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -570.181160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.181160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.558553 (E_RNA) where: Base-Base interactions energy: -411.554 where: short stacking energy: -159.275 Base-Backbone interact. energy: -0.560 local terms energy: -158.444509 where: bonds (distance) C4'-P energy: -28.043 bonds (distance) P-C4' energy: -23.973 flat angles C4'-P-C4' energy: -31.919 flat angles P-C4'-P energy: -28.199 tors. eta vs tors. theta energy: -46.311 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -558.211850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.211850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.731281 (E_RNA) where: Base-Base interactions energy: -418.801 where: short stacking energy: -158.625 Base-Backbone interact. energy: 0.512 local terms energy: -140.442301 where: bonds (distance) C4'-P energy: -23.632 bonds (distance) P-C4' energy: -23.315 flat angles C4'-P-C4' energy: -28.192 flat angles P-C4'-P energy: -23.881 tors. eta vs tors. theta energy: -41.421 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: 8 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -513.479182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.479182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.027316 (E_RNA) where: Base-Base interactions energy: -381.766 where: short stacking energy: -137.246 Base-Backbone interact. energy: 0.761 local terms energy: -133.021826 where: bonds (distance) C4'-P energy: -16.483 bonds (distance) P-C4' energy: -25.504 flat angles C4'-P-C4' energy: -31.687 flat angles P-C4'-P energy: -20.401 tors. eta vs tors. theta energy: -38.947 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -491.850406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.850406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.878985 (E_RNA) where: Base-Base interactions energy: -372.538 where: short stacking energy: -137.508 Base-Backbone interact. energy: -0.454 local terms energy: -120.886680 where: bonds (distance) C4'-P energy: -20.721 bonds (distance) P-C4' energy: -23.530 flat angles C4'-P-C4' energy: -28.666 flat angles P-C4'-P energy: -12.401 tors. eta vs tors. theta energy: -35.570 Dist. restrs. and SS energy: 2.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -485.799343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.799343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.253865 (E_RNA) where: Base-Base interactions energy: -363.401 where: short stacking energy: -129.717 Base-Backbone interact. energy: 0.072 local terms energy: -122.925361 where: bonds (distance) C4'-P energy: -23.763 bonds (distance) P-C4' energy: -22.662 flat angles C4'-P-C4' energy: -25.075 flat angles P-C4'-P energy: -15.732 tors. eta vs tors. theta energy: -35.694 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -471.676386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.676386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.212126 (E_RNA) where: Base-Base interactions energy: -351.130 where: short stacking energy: -129.662 Base-Backbone interact. energy: 0.468 local terms energy: -123.629205 where: bonds (distance) C4'-P energy: -18.974 bonds (distance) P-C4' energy: -27.235 flat angles C4'-P-C4' energy: -23.866 flat angles P-C4'-P energy: -13.906 tors. eta vs tors. theta energy: -39.648 Dist. restrs. and SS energy: 2.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -481.661345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.661345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.602743 (E_RNA) where: Base-Base interactions energy: -359.583 where: short stacking energy: -132.465 Base-Backbone interact. energy: 0.253 local terms energy: -125.329689 where: bonds (distance) C4'-P energy: -27.838 bonds (distance) P-C4' energy: -16.258 flat angles C4'-P-C4' energy: -21.236 flat angles P-C4'-P energy: -23.523 tors. eta vs tors. theta energy: -36.474 Dist. restrs. and SS energy: 1.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.056 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -604.325240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.325240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.438071 (E_RNA) where: Base-Base interactions energy: -446.821 where: short stacking energy: -170.745 Base-Backbone interact. energy: -0.004 local terms energy: -157.612974 where: bonds (distance) C4'-P energy: -19.268 bonds (distance) P-C4' energy: -28.415 flat angles C4'-P-C4' energy: -34.068 flat angles P-C4'-P energy: -24.714 tors. eta vs tors. theta energy: -51.148 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: 108 Temperature: 0.950000 Total energy: -608.524320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.524320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.661295 (E_RNA) where: Base-Base interactions energy: -447.768 where: short stacking energy: -172.053 Base-Backbone interact. energy: -0.005 local terms energy: -160.888416 where: bonds (distance) C4'-P energy: -25.728 bonds (distance) P-C4' energy: -24.374 flat angles C4'-P-C4' energy: -33.452 flat angles P-C4'-P energy: -25.679 tors. eta vs tors. theta energy: -51.656 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: 9 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -595.695278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.695278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.358898 (E_RNA) where: Base-Base interactions energy: -428.258 where: short stacking energy: -165.775 Base-Backbone interact. energy: -0.000 local terms energy: -168.100735 where: bonds (distance) C4'-P energy: -26.672 bonds (distance) P-C4' energy: -31.629 flat angles C4'-P-C4' energy: -31.282 flat angles P-C4'-P energy: -27.154 tors. eta vs tors. theta energy: -51.364 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: 4, replica: 5 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -554.425515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.425515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.609946 (E_RNA) where: Base-Base interactions energy: -413.703 where: short stacking energy: -149.309 Base-Backbone interact. energy: -0.279 local terms energy: -141.393856 where: bonds (distance) C4'-P energy: -24.902 bonds (distance) P-C4' energy: -28.741 flat angles C4'-P-C4' energy: -24.612 flat angles P-C4'-P energy: -19.295 tors. eta vs tors. theta energy: -43.843 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.766 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -523.709802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.709802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.368634 (E_RNA) where: Base-Base interactions energy: -383.536 where: short stacking energy: -139.406 Base-Backbone interact. energy: 2.543 local terms energy: -143.375444 where: bonds (distance) C4'-P energy: -23.659 bonds (distance) P-C4' energy: -32.232 flat angles C4'-P-C4' energy: -25.932 flat angles P-C4'-P energy: -20.402 tors. eta vs tors. theta energy: -41.150 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -541.822583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.822583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.841493 (E_RNA) where: Base-Base interactions energy: -402.895 where: short stacking energy: -150.568 Base-Backbone interact. energy: -2.009 local terms energy: -137.937541 where: bonds (distance) C4'-P energy: -20.258 bonds (distance) P-C4' energy: -24.070 flat angles C4'-P-C4' energy: -28.709 flat angles P-C4'-P energy: -23.943 tors. eta vs tors. theta energy: -40.958 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: 7, replica: 10 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -478.024511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.024511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.326584 (E_RNA) where: Base-Base interactions energy: -367.332 where: short stacking energy: -129.904 Base-Backbone interact. energy: -0.713 local terms energy: -110.281660 where: bonds (distance) C4'-P energy: -13.640 bonds (distance) P-C4' energy: -22.825 flat angles C4'-P-C4' energy: -21.278 flat angles P-C4'-P energy: -18.872 tors. eta vs tors. theta energy: -33.667 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -492.437068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.437068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.057662 (E_RNA) where: Base-Base interactions energy: -362.268 where: short stacking energy: -137.211 Base-Backbone interact. energy: -0.143 local terms energy: -132.646184 where: bonds (distance) C4'-P energy: -24.604 bonds (distance) P-C4' energy: -24.275 flat angles C4'-P-C4' energy: -25.273 flat angles P-C4'-P energy: -20.834 tors. eta vs tors. theta energy: -37.660 Dist. restrs. and SS energy: 2.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -488.309794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.309794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.258977 (E_RNA) where: Base-Base interactions energy: -371.488 where: short stacking energy: -138.656 Base-Backbone interact. energy: 0.542 local terms energy: -118.312629 where: bonds (distance) C4'-P energy: -21.942 bonds (distance) P-C4' energy: -13.369 flat angles C4'-P-C4' energy: -27.833 flat angles P-C4'-P energy: -18.045 tors. eta vs tors. theta energy: -37.123 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: 10, replica: 6 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -476.561095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.561095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.693006 (E_RNA) where: Base-Base interactions energy: -356.326 where: short stacking energy: -135.744 Base-Backbone interact. energy: -1.169 local terms energy: -121.197483 where: bonds (distance) C4'-P energy: -23.301 bonds (distance) P-C4' energy: -17.416 flat angles C4'-P-C4' energy: -26.618 flat angles P-C4'-P energy: -18.795 tors. eta vs tors. theta energy: -35.067 Dist. restrs. and SS energy: 2.132 (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: 1 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -600.812498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.812498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.083486 (E_RNA) where: Base-Base interactions energy: -442.379 where: short stacking energy: -168.293 Base-Backbone interact. energy: -0.245 local terms energy: -158.459099 where: bonds (distance) C4'-P energy: -32.342 bonds (distance) P-C4' energy: -30.866 flat angles C4'-P-C4' energy: -27.238 flat angles P-C4'-P energy: -18.961 tors. eta vs tors. theta energy: -49.052 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: 9 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -595.484980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.484980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.911894 (E_RNA) where: Base-Base interactions energy: -440.388 where: short stacking energy: -167.890 Base-Backbone interact. energy: -0.004 local terms energy: -155.519561 where: bonds (distance) C4'-P energy: -27.945 bonds (distance) P-C4' energy: -21.643 flat angles C4'-P-C4' energy: -31.883 flat angles P-C4'-P energy: -25.398 tors. eta vs tors. theta energy: -48.651 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -585.437745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.437745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.735427 (E_RNA) where: Base-Base interactions energy: -429.656 where: short stacking energy: -169.704 Base-Backbone interact. energy: -0.001 local terms energy: -156.078724 where: bonds (distance) C4'-P energy: -28.143 bonds (distance) P-C4' energy: -26.737 flat angles C4'-P-C4' energy: -30.133 flat angles P-C4'-P energy: -23.219 tors. eta vs tors. theta energy: -47.847 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: 8 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -541.246679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.246679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.683112 (E_RNA) where: Base-Base interactions energy: -397.840 where: short stacking energy: -145.878 Base-Backbone interact. energy: -0.901 local terms energy: -142.942114 where: bonds (distance) C4'-P energy: -29.496 bonds (distance) P-C4' energy: -25.402 flat angles C4'-P-C4' energy: -29.054 flat angles P-C4'-P energy: -19.900 tors. eta vs tors. theta energy: -39.090 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -546.037702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.037702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.454576 (E_RNA) where: Base-Base interactions energy: -410.143 where: short stacking energy: -156.166 Base-Backbone interact. energy: -0.151 local terms energy: -138.159843 where: bonds (distance) C4'-P energy: -21.010 bonds (distance) P-C4' energy: -19.572 flat angles C4'-P-C4' energy: -29.726 flat angles P-C4'-P energy: -22.124 tors. eta vs tors. theta energy: -45.727 Dist. restrs. and SS energy: 2.417 (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: 10 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -495.579085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.579085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.408252 (E_RNA) where: Base-Base interactions energy: -359.286 where: short stacking energy: -127.896 Base-Backbone interact. energy: 1.135 local terms energy: -141.256537 where: bonds (distance) C4'-P energy: -19.532 bonds (distance) P-C4' energy: -33.832 flat angles C4'-P-C4' energy: -29.818 flat angles P-C4'-P energy: -23.793 tors. eta vs tors. theta energy: -34.282 Dist. restrs. and SS energy: 3.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -535.334396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.334396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.284356 (E_RNA) where: Base-Base interactions energy: -399.431 where: short stacking energy: -153.288 Base-Backbone interact. energy: 1.343 local terms energy: -138.197051 where: bonds (distance) C4'-P energy: -21.593 bonds (distance) P-C4' energy: -25.384 flat angles C4'-P-C4' energy: -29.033 flat angles P-C4'-P energy: -21.991 tors. eta vs tors. theta energy: -40.197 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: 8, replica: 3 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -501.172639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.172639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.316349 (E_RNA) where: Base-Base interactions energy: -371.795 where: short stacking energy: -135.941 Base-Backbone interact. energy: -0.058 local terms energy: -133.463479 where: bonds (distance) C4'-P energy: -22.648 bonds (distance) P-C4' energy: -27.352 flat angles C4'-P-C4' energy: -22.272 flat angles P-C4'-P energy: -21.152 tors. eta vs tors. theta energy: -40.039 Dist. restrs. and SS energy: 4.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -486.504012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.504012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.971235 (E_RNA) where: Base-Base interactions energy: -360.916 where: short stacking energy: -130.004 Base-Backbone interact. energy: 1.163 local terms energy: -129.218010 where: bonds (distance) C4'-P energy: -22.944 bonds (distance) P-C4' energy: -23.376 flat angles C4'-P-C4' energy: -28.630 flat angles P-C4'-P energy: -18.894 tors. eta vs tors. theta energy: -35.374 Dist. restrs. and SS energy: 2.467 (S_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: 109 Temperature: 1.350000 Total energy: -454.280285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.280285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.634492 (E_RNA) where: Base-Base interactions energy: -341.740 where: short stacking energy: -127.602 Base-Backbone interact. energy: -1.258 local terms energy: -112.636479 where: bonds (distance) C4'-P energy: -16.670 bonds (distance) P-C4' energy: -20.393 flat angles C4'-P-C4' energy: -30.202 flat angles P-C4'-P energy: -11.616 tors. eta vs tors. theta energy: -33.755 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: 1, replica: 9 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -602.421873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.421873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.499257 (E_RNA) where: Base-Base interactions energy: -448.202 where: short stacking energy: -169.906 Base-Backbone interact. energy: -0.123 local terms energy: -154.174697 where: bonds (distance) C4'-P energy: -23.385 bonds (distance) P-C4' energy: -31.449 flat angles C4'-P-C4' energy: -29.242 flat angles P-C4'-P energy: -20.675 tors. eta vs tors. theta energy: -49.424 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -600.287585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.287585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.549200 (E_RNA) where: Base-Base interactions energy: -434.359 where: short stacking energy: -163.434 Base-Backbone interact. energy: -0.001 local terms energy: -166.189122 where: bonds (distance) C4'-P energy: -28.595 bonds (distance) P-C4' energy: -31.408 flat angles C4'-P-C4' energy: -34.540 flat angles P-C4'-P energy: -23.751 tors. eta vs tors. theta energy: -47.896 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -595.890411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.890411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.176473 (E_RNA) where: Base-Base interactions energy: -432.683 where: short stacking energy: -162.638 Base-Backbone interact. energy: -0.046 local terms energy: -163.447381 where: bonds (distance) C4'-P energy: -31.873 bonds (distance) P-C4' energy: -25.677 flat angles C4'-P-C4' energy: -32.028 flat angles P-C4'-P energy: -22.970 tors. eta vs tors. theta energy: -50.899 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: 8 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -535.980571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.980571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.212185 (E_RNA) where: Base-Base interactions energy: -397.818 where: short stacking energy: -142.001 Base-Backbone interact. energy: 1.816 local terms energy: -140.209641 where: bonds (distance) C4'-P energy: -20.946 bonds (distance) P-C4' energy: -22.603 flat angles C4'-P-C4' energy: -33.585 flat angles P-C4'-P energy: -23.407 tors. eta vs tors. theta energy: -39.668 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -548.730462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.730462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.888942 (E_RNA) where: Base-Base interactions energy: -405.159 where: short stacking energy: -155.576 Base-Backbone interact. energy: -0.334 local terms energy: -144.037576 where: bonds (distance) C4'-P energy: -25.444 bonds (distance) P-C4' energy: -21.442 flat angles C4'-P-C4' energy: -23.329 flat angles P-C4'-P energy: -24.611 tors. eta vs tors. theta energy: -49.213 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.642 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -499.365907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.365907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.276443 (E_RNA) where: Base-Base interactions energy: -377.158 where: short stacking energy: -140.346 Base-Backbone interact. energy: 0.440 local terms energy: -124.558716 where: bonds (distance) C4'-P energy: -22.127 bonds (distance) P-C4' energy: -28.253 flat angles C4'-P-C4' energy: -25.377 flat angles P-C4'-P energy: -16.071 tors. eta vs tors. theta energy: -32.730 Dist. restrs. and SS energy: 1.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -533.097456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.097456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.523157 (E_RNA) where: Base-Base interactions energy: -406.000 where: short stacking energy: -151.031 Base-Backbone interact. energy: 1.297 local terms energy: -129.820244 where: bonds (distance) C4'-P energy: -14.714 bonds (distance) P-C4' energy: -21.879 flat angles C4'-P-C4' energy: -30.108 flat angles P-C4'-P energy: -20.412 tors. eta vs tors. theta energy: -42.707 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: 8, replica: 3 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -491.500751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.500751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.853611 (E_RNA) where: Base-Base interactions energy: -364.551 where: short stacking energy: -137.892 Base-Backbone interact. energy: -0.585 local terms energy: -128.717166 where: bonds (distance) C4'-P energy: -24.265 bonds (distance) P-C4' energy: -19.388 flat angles C4'-P-C4' energy: -29.707 flat angles P-C4'-P energy: -16.023 tors. eta vs tors. theta energy: -39.334 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: 9, replica: 6 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -481.957492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.957492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.969843 (E_RNA) where: Base-Base interactions energy: -368.610 where: short stacking energy: -135.788 Base-Backbone interact. energy: -0.047 local terms energy: -118.677349 where: bonds (distance) C4'-P energy: -17.607 bonds (distance) P-C4' energy: -20.222 flat angles C4'-P-C4' energy: -24.216 flat angles P-C4'-P energy: -22.705 tors. eta vs tors. theta energy: -33.928 Dist. restrs. and SS energy: 2.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.364 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -480.865279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.865279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.105360 (E_RNA) where: Base-Base interactions energy: -359.346 where: short stacking energy: -136.818 Base-Backbone interact. energy: -0.800 local terms energy: -126.958564 where: bonds (distance) C4'-P energy: -26.446 bonds (distance) P-C4' energy: -26.670 flat angles C4'-P-C4' energy: -22.375 flat angles P-C4'-P energy: -14.447 tors. eta vs tors. theta energy: -37.020 Dist. restrs. and SS energy: 6.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -606.425206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.425206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.598015 (E_RNA) where: Base-Base interactions energy: -439.078 where: short stacking energy: -172.709 Base-Backbone interact. energy: -0.285 local terms energy: -167.235761 where: bonds (distance) C4'-P energy: -26.569 bonds (distance) P-C4' energy: -31.596 flat angles C4'-P-C4' energy: -33.748 flat angles P-C4'-P energy: -25.494 tors. eta vs tors. theta energy: -49.829 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: 7 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -601.908912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.908912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.046678 (E_RNA) where: Base-Base interactions energy: -450.400 where: short stacking energy: -177.561 Base-Backbone interact. energy: -0.000 local terms energy: -151.645929 where: bonds (distance) C4'-P energy: -23.967 bonds (distance) P-C4' energy: -27.722 flat angles C4'-P-C4' energy: -32.372 flat angles P-C4'-P energy: -16.610 tors. eta vs tors. theta energy: -50.976 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -593.481893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.481893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.716802 (E_RNA) where: Base-Base interactions energy: -436.139 where: short stacking energy: -168.874 Base-Backbone interact. energy: -0.239 local terms energy: -157.339155 where: bonds (distance) C4'-P energy: -30.255 bonds (distance) P-C4' energy: -30.070 flat angles C4'-P-C4' energy: -29.355 flat angles P-C4'-P energy: -19.937 tors. eta vs tors. theta energy: -47.723 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -554.215034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.215034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.703752 (E_RNA) where: Base-Base interactions energy: -411.363 where: short stacking energy: -154.329 Base-Backbone interact. energy: 0.374 local terms energy: -147.010793 where: bonds (distance) C4'-P energy: -22.966 bonds (distance) P-C4' energy: -27.524 flat angles C4'-P-C4' energy: -28.892 flat angles P-C4'-P energy: -17.375 tors. eta vs tors. theta energy: -50.254 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.295 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -524.812461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.812461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.603348 (E_RNA) where: Base-Base interactions energy: -393.872 where: short stacking energy: -151.197 Base-Backbone interact. energy: 1.258 local terms energy: -132.988745 where: bonds (distance) C4'-P energy: -27.220 bonds (distance) P-C4' energy: -21.628 flat angles C4'-P-C4' energy: -28.809 flat angles P-C4'-P energy: -19.684 tors. eta vs tors. theta energy: -35.648 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: 6, replica: 4 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -549.251123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.251123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.470733 (E_RNA) where: Base-Base interactions energy: -404.109 where: short stacking energy: -153.298 Base-Backbone interact. energy: 0.400 local terms energy: -145.761481 where: bonds (distance) C4'-P energy: -26.562 bonds (distance) P-C4' energy: -26.739 flat angles C4'-P-C4' energy: -27.720 flat angles P-C4'-P energy: -25.140 tors. eta vs tors. theta energy: -39.601 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: 10 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -495.337600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.337600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.971280 (E_RNA) where: Base-Base interactions energy: -371.441 where: short stacking energy: -136.568 Base-Backbone interact. energy: 2.231 local terms energy: -127.761426 where: bonds (distance) C4'-P energy: -14.423 bonds (distance) P-C4' energy: -26.749 flat angles C4'-P-C4' energy: -31.740 flat angles P-C4'-P energy: -20.064 tors. eta vs tors. theta energy: -34.785 Dist. restrs. and SS energy: 1.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -507.931312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.931312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.617601 (E_RNA) where: Base-Base interactions energy: -377.475 where: short stacking energy: -133.941 Base-Backbone interact. energy: 0.406 local terms energy: -132.594446 where: bonds (distance) C4'-P energy: -23.371 bonds (distance) P-C4' energy: -27.962 flat angles C4'-P-C4' energy: -22.142 flat angles P-C4'-P energy: -24.766 tors. eta vs tors. theta energy: -34.353 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.046 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -484.875936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.875936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.387033 (E_RNA) where: Base-Base interactions energy: -364.078 where: short stacking energy: -136.680 Base-Backbone interact. energy: 4.811 local terms energy: -129.119527 where: bonds (distance) C4'-P energy: -25.970 bonds (distance) P-C4' energy: -25.640 flat angles C4'-P-C4' energy: -25.491 flat angles P-C4'-P energy: -17.037 tors. eta vs tors. theta energy: -34.982 Dist. restrs. and SS energy: 3.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -490.176555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.176555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.822795 (E_RNA) where: Base-Base interactions energy: -367.774 where: short stacking energy: -140.816 Base-Backbone interact. energy: 0.974 local terms energy: -125.022984 where: bonds (distance) C4'-P energy: -19.122 bonds (distance) P-C4' energy: -24.920 flat angles C4'-P-C4' energy: -23.102 flat angles P-C4'-P energy: -19.960 tors. eta vs tors. theta energy: -37.919 Dist. restrs. and SS energy: 1.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -608.207741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.207741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.832577 (E_RNA) where: Base-Base interactions energy: -437.580 where: short stacking energy: -172.922 Base-Backbone interact. energy: -0.297 local terms energy: -170.955590 where: bonds (distance) C4'-P energy: -27.878 bonds (distance) P-C4' energy: -31.893 flat angles C4'-P-C4' energy: -35.970 flat angles P-C4'-P energy: -25.826 tors. eta vs tors. theta energy: -49.388 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: 2, replica: 7 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -594.776864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.776864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.469623 (E_RNA) where: Base-Base interactions energy: -432.980 where: short stacking energy: -165.581 Base-Backbone interact. energy: -0.575 local terms energy: -161.915033 where: bonds (distance) C4'-P energy: -20.727 bonds (distance) P-C4' energy: -29.596 flat angles C4'-P-C4' energy: -33.062 flat angles P-C4'-P energy: -26.421 tors. eta vs tors. theta energy: -52.108 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: 3, replica: 1 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -592.412843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.412843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.789093 (E_RNA) where: Base-Base interactions energy: -438.483 where: short stacking energy: -173.565 Base-Backbone interact. energy: -0.000 local terms energy: -154.305579 where: bonds (distance) C4'-P energy: -26.232 bonds (distance) P-C4' energy: -18.370 flat angles C4'-P-C4' energy: -34.009 flat angles P-C4'-P energy: -24.939 tors. eta vs tors. theta energy: -50.756 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: 5 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -557.961630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.961630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.185763 (E_RNA) where: Base-Base interactions energy: -417.167 where: short stacking energy: -152.999 Base-Backbone interact. energy: -0.281 local terms energy: -146.272930 where: bonds (distance) C4'-P energy: -26.454 bonds (distance) P-C4' energy: -24.166 flat angles C4'-P-C4' energy: -21.928 flat angles P-C4'-P energy: -24.590 tors. eta vs tors. theta energy: -49.134 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.535 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -546.841772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.841772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.640343 (E_RNA) where: Base-Base interactions energy: -401.552 where: short stacking energy: -157.212 Base-Backbone interact. energy: -0.561 local terms energy: -145.527496 where: bonds (distance) C4'-P energy: -26.998 bonds (distance) P-C4' energy: -21.867 flat angles C4'-P-C4' energy: -32.787 flat angles P-C4'-P energy: -21.684 tors. eta vs tors. theta energy: -42.191 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: 6, replica: 8 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -527.603429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.603429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.139318 (E_RNA) where: Base-Base interactions energy: -395.186 where: short stacking energy: -144.419 Base-Backbone interact. energy: -0.026 local terms energy: -132.927217 where: bonds (distance) C4'-P energy: -26.345 bonds (distance) P-C4' energy: -25.770 flat angles C4'-P-C4' energy: -25.635 flat angles P-C4'-P energy: -18.649 tors. eta vs tors. theta energy: -36.529 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -502.986198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.986198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.168469 (E_RNA) where: Base-Base interactions energy: -374.492 where: short stacking energy: -139.006 Base-Backbone interact. energy: 3.064 local terms energy: -133.740830 where: bonds (distance) C4'-P energy: -28.510 bonds (distance) P-C4' energy: -22.766 flat angles C4'-P-C4' energy: -27.318 flat angles P-C4'-P energy: -19.200 tors. eta vs tors. theta energy: -35.946 Dist. restrs. and SS energy: 2.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -508.647228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.647228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.057960 (E_RNA) where: Base-Base interactions energy: -382.254 where: short stacking energy: -142.117 Base-Backbone interact. energy: 0.557 local terms energy: -128.361178 where: bonds (distance) C4'-P energy: -23.781 bonds (distance) P-C4' energy: -19.255 flat angles C4'-P-C4' energy: -26.366 flat angles P-C4'-P energy: -22.344 tors. eta vs tors. theta energy: -36.615 Dist. restrs. and SS energy: 1.411 (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: 2 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -495.387219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.387219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.538930 (E_RNA) where: Base-Base interactions energy: -367.021 where: short stacking energy: -135.189 Base-Backbone interact. energy: 3.488 local terms energy: -133.005885 where: bonds (distance) C4'-P energy: -18.243 bonds (distance) P-C4' energy: -24.124 flat angles C4'-P-C4' energy: -31.680 flat angles P-C4'-P energy: -18.282 tors. eta vs tors. theta energy: -40.676 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: 10, replica: 3 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -486.373967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.373967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.256862 (E_RNA) where: Base-Base interactions energy: -360.536 where: short stacking energy: -134.851 Base-Backbone interact. energy: -0.936 local terms energy: -128.784684 where: bonds (distance) C4'-P energy: -20.151 bonds (distance) P-C4' energy: -25.175 flat angles C4'-P-C4' energy: -31.989 flat angles P-C4'-P energy: -10.791 tors. eta vs tors. theta energy: -40.678 Dist. restrs. and SS energy: 3.883 (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: 9 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -607.579281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.579281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.763465 (E_RNA) where: Base-Base interactions energy: -444.330 where: short stacking energy: -172.029 Base-Backbone interact. energy: -0.157 local terms energy: -163.275914 where: bonds (distance) C4'-P energy: -23.692 bonds (distance) P-C4' energy: -30.247 flat angles C4'-P-C4' energy: -32.828 flat angles P-C4'-P energy: -28.109 tors. eta vs tors. theta energy: -48.399 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -588.400323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.400323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.777215 (E_RNA) where: Base-Base interactions energy: -434.032 where: short stacking energy: -165.938 Base-Backbone interact. energy: -0.587 local terms energy: -154.157802 where: bonds (distance) C4'-P energy: -31.260 bonds (distance) P-C4' energy: -27.623 flat angles C4'-P-C4' energy: -26.743 flat angles P-C4'-P energy: -21.765 tors. eta vs tors. theta energy: -46.766 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: 3, replica: 7 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -587.684318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.684318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.969789 (E_RNA) where: Base-Base interactions energy: -428.451 where: short stacking energy: -165.652 Base-Backbone interact. energy: -0.165 local terms energy: -159.353868 where: bonds (distance) C4'-P energy: -28.814 bonds (distance) P-C4' energy: -22.826 flat angles C4'-P-C4' energy: -33.214 flat angles P-C4'-P energy: -26.574 tors. eta vs tors. theta energy: -47.926 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -562.667113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.667113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.217833 (E_RNA) where: Base-Base interactions energy: -410.415 where: short stacking energy: -161.275 Base-Backbone interact. energy: 0.328 local terms energy: -153.794494 where: bonds (distance) C4'-P energy: -20.993 bonds (distance) P-C4' energy: -30.731 flat angles C4'-P-C4' energy: -30.564 flat angles P-C4'-P energy: -21.969 tors. eta vs tors. theta energy: -49.538 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.664 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -541.569046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.569046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.036403 (E_RNA) where: Base-Base interactions energy: -397.767 where: short stacking energy: -145.443 Base-Backbone interact. energy: -0.722 local terms energy: -144.547167 where: bonds (distance) C4'-P energy: -22.675 bonds (distance) P-C4' energy: -28.761 flat angles C4'-P-C4' energy: -31.055 flat angles P-C4'-P energy: -23.585 tors. eta vs tors. theta energy: -38.473 Dist. restrs. and SS energy: 1.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -525.586551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.586551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.237921 (E_RNA) where: Base-Base interactions energy: -394.330 where: short stacking energy: -147.854 Base-Backbone interact. energy: 2.294 local terms energy: -134.201110 where: bonds (distance) C4'-P energy: -28.883 bonds (distance) P-C4' energy: -27.459 flat angles C4'-P-C4' energy: -24.393 flat angles P-C4'-P energy: -17.081 tors. eta vs tors. theta energy: -36.385 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: 6 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -501.055042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.055042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.286954 (E_RNA) where: Base-Base interactions energy: -375.841 where: short stacking energy: -141.022 Base-Backbone interact. energy: -0.054 local terms energy: -127.391912 where: bonds (distance) C4'-P energy: -18.637 bonds (distance) P-C4' energy: -23.129 flat angles C4'-P-C4' energy: -30.917 flat angles P-C4'-P energy: -17.798 tors. eta vs tors. theta energy: -36.911 Dist. restrs. and SS energy: 2.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -501.506897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.506897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.811420 (E_RNA) where: Base-Base interactions energy: -389.499 where: short stacking energy: -142.896 Base-Backbone interact. energy: 1.721 local terms energy: -116.033583 where: bonds (distance) C4'-P energy: -19.876 bonds (distance) P-C4' energy: -14.800 flat angles C4'-P-C4' energy: -24.141 flat angles P-C4'-P energy: -19.125 tors. eta vs tors. theta energy: -38.092 Dist. restrs. and SS energy: 2.305 (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: 2 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -483.690465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.690465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.571757 (E_RNA) where: Base-Base interactions energy: -354.911 where: short stacking energy: -125.771 Base-Backbone interact. energy: 0.201 local terms energy: -131.861772 where: bonds (distance) C4'-P energy: -25.548 bonds (distance) P-C4' energy: -26.456 flat angles C4'-P-C4' energy: -24.981 flat angles P-C4'-P energy: -21.324 tors. eta vs tors. theta energy: -33.554 Dist. restrs. and SS energy: 2.881 (S_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: 113 Temperature: 1.350000 Total energy: -479.574667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.574667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.329612 (E_RNA) where: Base-Base interactions energy: -349.854 where: short stacking energy: -131.337 Base-Backbone interact. energy: -1.367 local terms energy: -135.109382 where: bonds (distance) C4'-P energy: -27.405 bonds (distance) P-C4' energy: -24.255 flat angles C4'-P-C4' energy: -27.311 flat angles P-C4'-P energy: -19.010 tors. eta vs tors. theta energy: -37.129 Dist. restrs. and SS energy: 6.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -609.916407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.916407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.119609 (E_RNA) where: Base-Base interactions energy: -447.030 where: short stacking energy: -174.094 Base-Backbone interact. energy: 0.380 local terms energy: -163.469850 where: bonds (distance) C4'-P energy: -29.535 bonds (distance) P-C4' energy: -30.873 flat angles C4'-P-C4' energy: -30.548 flat angles P-C4'-P energy: -22.898 tors. eta vs tors. theta energy: -49.617 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: 1 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -599.247317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.247317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.312734 (E_RNA) where: Base-Base interactions energy: -437.670 where: short stacking energy: -167.960 Base-Backbone interact. energy: -0.002 local terms energy: -161.640213 where: bonds (distance) C4'-P energy: -23.313 bonds (distance) P-C4' energy: -29.606 flat angles C4'-P-C4' energy: -35.802 flat angles P-C4'-P energy: -23.387 tors. eta vs tors. theta energy: -49.533 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -595.000818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.000818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.201434 (E_RNA) where: Base-Base interactions energy: -440.130 where: short stacking energy: -172.466 Base-Backbone interact. energy: -0.002 local terms energy: -155.069455 where: bonds (distance) C4'-P energy: -27.459 bonds (distance) P-C4' energy: -25.978 flat angles C4'-P-C4' energy: -29.663 flat angles P-C4'-P energy: -23.069 tors. eta vs tors. theta energy: -48.900 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: 4, replica: 5 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -568.001835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.001835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.449567 (E_RNA) where: Base-Base interactions energy: -419.030 where: short stacking energy: -156.141 Base-Backbone interact. energy: -0.282 local terms energy: -149.217419 where: bonds (distance) C4'-P energy: -23.966 bonds (distance) P-C4' energy: -20.313 flat angles C4'-P-C4' energy: -33.127 flat angles P-C4'-P energy: -21.082 tors. eta vs tors. theta energy: -50.730 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -554.688681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.688681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.071606 (E_RNA) where: Base-Base interactions energy: -407.096 where: short stacking energy: -153.619 Base-Backbone interact. energy: 1.355 local terms energy: -149.330248 where: bonds (distance) C4'-P energy: -29.188 bonds (distance) P-C4' energy: -26.246 flat angles C4'-P-C4' energy: -28.120 flat angles P-C4'-P energy: -24.257 tors. eta vs tors. theta energy: -41.519 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: 8 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -523.800830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.800830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.229798 (E_RNA) where: Base-Base interactions energy: -399.574 where: short stacking energy: -144.793 Base-Backbone interact. energy: 0.266 local terms energy: -124.921464 where: bonds (distance) C4'-P energy: -23.112 bonds (distance) P-C4' energy: -20.713 flat angles C4'-P-C4' energy: -25.617 flat angles P-C4'-P energy: -17.949 tors. eta vs tors. theta energy: -37.530 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: 7, replica: 10 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -503.358607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.358607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.260168 (E_RNA) where: Base-Base interactions energy: -378.819 where: short stacking energy: -142.269 Base-Backbone interact. energy: -0.329 local terms energy: -127.112210 where: bonds (distance) C4'-P energy: -19.372 bonds (distance) P-C4' energy: -22.437 flat angles C4'-P-C4' energy: -27.492 flat angles P-C4'-P energy: -19.965 tors. eta vs tors. theta energy: -37.846 Dist. restrs. and SS energy: 2.902 (S_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: 114 Temperature: 1.250000 Total energy: -507.068444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.068444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.109754 (E_RNA) where: Base-Base interactions energy: -384.332 where: short stacking energy: -145.160 Base-Backbone interact. energy: 3.976 local terms energy: -127.753401 where: bonds (distance) C4'-P energy: -26.268 bonds (distance) P-C4' energy: -23.004 flat angles C4'-P-C4' energy: -22.381 flat angles P-C4'-P energy: -20.956 tors. eta vs tors. theta energy: -35.145 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -485.575986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.575986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.250336 (E_RNA) where: Base-Base interactions energy: -364.304 where: short stacking energy: -138.646 Base-Backbone interact. energy: -0.278 local terms energy: -124.668843 where: bonds (distance) C4'-P energy: -22.299 bonds (distance) P-C4' energy: -16.911 flat angles C4'-P-C4' energy: -26.538 flat angles P-C4'-P energy: -20.009 tors. eta vs tors. theta energy: -38.911 Dist. restrs. and SS energy: 3.674 (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: 2 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -472.496617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.496617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.990876 (E_RNA) where: Base-Base interactions energy: -362.144 where: short stacking energy: -127.946 Base-Backbone interact. energy: 2.751 local terms energy: -114.598458 where: bonds (distance) C4'-P energy: -20.297 bonds (distance) P-C4' energy: -17.871 flat angles C4'-P-C4' energy: -20.102 flat angles P-C4'-P energy: -21.460 tors. eta vs tors. theta energy: -34.869 Dist. restrs. and SS energy: 1.494 (S_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: 115 Temperature: 0.900000 Total energy: -611.883429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.883429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.132715 (E_RNA) where: Base-Base interactions energy: -449.339 where: short stacking energy: -172.750 Base-Backbone interact. energy: -0.002 local terms energy: -162.791462 where: bonds (distance) C4'-P energy: -32.112 bonds (distance) P-C4' energy: -23.317 flat angles C4'-P-C4' energy: -34.098 flat angles P-C4'-P energy: -23.244 tors. eta vs tors. theta energy: -50.020 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -592.762529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.762529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.851338 (E_RNA) where: Base-Base interactions energy: -436.248 where: short stacking energy: -166.277 Base-Backbone interact. energy: -0.001 local terms energy: -156.602967 where: bonds (distance) C4'-P energy: -22.341 bonds (distance) P-C4' energy: -29.841 flat angles C4'-P-C4' energy: -31.418 flat angles P-C4'-P energy: -23.659 tors. eta vs tors. theta energy: -49.344 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: 115 Temperature: 1.000000 Total energy: -587.635930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.635930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.884607 (E_RNA) where: Base-Base interactions energy: -425.118 where: short stacking energy: -158.723 Base-Backbone interact. energy: -0.046 local terms energy: -162.720284 where: bonds (distance) C4'-P energy: -31.385 bonds (distance) P-C4' energy: -23.774 flat angles C4'-P-C4' energy: -31.491 flat angles P-C4'-P energy: -25.080 tors. eta vs tors. theta energy: -50.989 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: 4 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -552.579030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.579030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.874253 (E_RNA) where: Base-Base interactions energy: -412.350 where: short stacking energy: -149.905 Base-Backbone interact. energy: 1.347 local terms energy: -141.872099 where: bonds (distance) C4'-P energy: -21.162 bonds (distance) P-C4' energy: -24.945 flat angles C4'-P-C4' energy: -33.971 flat angles P-C4'-P energy: -19.030 tors. eta vs tors. theta energy: -42.764 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: 115 Temperature: 1.100000 Total energy: -558.045052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.045052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.566876 (E_RNA) where: Base-Base interactions energy: -411.285 where: short stacking energy: -156.804 Base-Backbone interact. energy: -0.196 local terms energy: -147.086277 where: bonds (distance) C4'-P energy: -23.108 bonds (distance) P-C4' energy: -26.164 flat angles C4'-P-C4' energy: -29.358 flat angles P-C4'-P energy: -18.863 tors. eta vs tors. theta energy: -49.594 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -516.250414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.250414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.992989 (E_RNA) where: Base-Base interactions energy: -376.936 where: short stacking energy: -147.115 Base-Backbone interact. energy: -0.278 local terms energy: -142.778549 where: bonds (distance) C4'-P energy: -21.376 bonds (distance) P-C4' energy: -26.319 flat angles C4'-P-C4' energy: -29.426 flat angles P-C4'-P energy: -23.891 tors. eta vs tors. theta energy: -41.767 Dist. restrs. and SS energy: 3.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -518.100141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.100141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.192955 (E_RNA) where: Base-Base interactions energy: -387.811 where: short stacking energy: -137.815 Base-Backbone interact. energy: 1.382 local terms energy: -133.763782 where: bonds (distance) C4'-P energy: -21.584 bonds (distance) P-C4' energy: -23.835 flat angles C4'-P-C4' energy: -28.946 flat angles P-C4'-P energy: -18.823 tors. eta vs tors. theta energy: -40.576 Dist. restrs. and SS energy: 2.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -508.076653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.076653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.456085 (E_RNA) where: Base-Base interactions energy: -380.476 where: short stacking energy: -147.388 Base-Backbone interact. energy: 0.650 local terms energy: -134.630008 where: bonds (distance) C4'-P energy: -22.980 bonds (distance) P-C4' energy: -20.011 flat angles C4'-P-C4' energy: -32.009 flat angles P-C4'-P energy: -20.822 tors. eta vs tors. theta energy: -38.808 Dist. restrs. and SS energy: 6.379 (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: 3 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -493.105302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.105302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.725598 (E_RNA) where: Base-Base interactions energy: -359.960 where: short stacking energy: -124.216 Base-Backbone interact. energy: 2.265 local terms energy: -137.030369 where: bonds (distance) C4'-P energy: -22.519 bonds (distance) P-C4' energy: -28.329 flat angles C4'-P-C4' energy: -30.439 flat angles P-C4'-P energy: -19.665 tors. eta vs tors. theta energy: -36.078 Dist. restrs. and SS energy: 1.620 (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: 2 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -474.101204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.101204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.671646 (E_RNA) where: Base-Base interactions energy: -357.372 where: short stacking energy: -132.444 Base-Backbone interact. energy: -1.007 local terms energy: -116.292548 where: bonds (distance) C4'-P energy: -24.210 bonds (distance) P-C4' energy: -23.072 flat angles C4'-P-C4' energy: -17.771 flat angles P-C4'-P energy: -22.396 tors. eta vs tors. theta energy: -28.843 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: 9 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -604.799558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.799558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.154293 (E_RNA) where: Base-Base interactions energy: -436.000 where: short stacking energy: -170.766 Base-Backbone interact. energy: -0.240 local terms energy: -168.915057 where: bonds (distance) C4'-P energy: -29.115 bonds (distance) P-C4' energy: -29.645 flat angles C4'-P-C4' energy: -35.075 flat angles P-C4'-P energy: -25.568 tors. eta vs tors. theta energy: -49.512 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: 7 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -594.166657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.166657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.356400 (E_RNA) where: Base-Base interactions energy: -442.715 where: short stacking energy: -172.353 Base-Backbone interact. energy: -0.003 local terms energy: -151.638272 where: bonds (distance) C4'-P energy: -26.234 bonds (distance) P-C4' energy: -23.396 flat angles C4'-P-C4' energy: -32.304 flat angles P-C4'-P energy: -20.264 tors. eta vs tors. theta energy: -49.440 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -555.422657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.422657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.158598 (E_RNA) where: Base-Base interactions energy: -401.063 where: short stacking energy: -151.046 Base-Backbone interact. energy: -0.139 local terms energy: -154.956203 where: bonds (distance) C4'-P energy: -24.886 bonds (distance) P-C4' energy: -30.499 flat angles C4'-P-C4' energy: -32.787 flat angles P-C4'-P energy: -24.158 tors. eta vs tors. theta energy: -42.626 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -583.676229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.676229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.183042 (E_RNA) where: Base-Base interactions energy: -434.194 where: short stacking energy: -172.840 Base-Backbone interact. energy: -0.003 local terms energy: -149.985905 where: bonds (distance) C4'-P energy: -21.109 bonds (distance) P-C4' energy: -22.839 flat angles C4'-P-C4' energy: -34.416 flat angles P-C4'-P energy: -21.539 tors. eta vs tors. theta energy: -50.083 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: 116 Temperature: 1.100000 Total energy: -553.415666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.415666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.028090 (E_RNA) where: Base-Base interactions energy: -417.738 where: short stacking energy: -164.309 Base-Backbone interact. energy: 2.671 local terms energy: -143.036889 where: bonds (distance) C4'-P energy: -20.604 bonds (distance) P-C4' energy: -23.238 flat angles C4'-P-C4' energy: -31.064 flat angles P-C4'-P energy: -20.851 tors. eta vs tors. theta energy: -47.280 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.076 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -520.277906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.277906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.002194 (E_RNA) where: Base-Base interactions energy: -395.360 where: short stacking energy: -143.293 Base-Backbone interact. energy: 5.153 local terms energy: -130.794694 where: bonds (distance) C4'-P energy: -12.837 bonds (distance) P-C4' energy: -31.746 flat angles C4'-P-C4' energy: -26.545 flat angles P-C4'-P energy: -20.241 tors. eta vs tors. theta energy: -39.425 Dist. restrs. and SS energy: 0.724 (S_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: 116 Temperature: 1.200000 Total energy: -528.153190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.153190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.584653 (E_RNA) where: Base-Base interactions energy: -399.438 where: short stacking energy: -150.292 Base-Backbone interact. energy: 1.018 local terms energy: -131.164657 where: bonds (distance) C4'-P energy: -22.293 bonds (distance) P-C4' energy: -23.673 flat angles C4'-P-C4' energy: -30.114 flat angles P-C4'-P energy: -16.106 tors. eta vs tors. theta energy: -38.977 Dist. restrs. and SS energy: 1.431 (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: 8 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -510.219763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.219763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.196205 (E_RNA) where: Base-Base interactions energy: -376.307 where: short stacking energy: -139.556 Base-Backbone interact. energy: 1.677 local terms energy: -137.566245 where: bonds (distance) C4'-P energy: -24.915 bonds (distance) P-C4' energy: -26.907 flat angles C4'-P-C4' energy: -30.063 flat angles P-C4'-P energy: -16.720 tors. eta vs tors. theta energy: -38.961 Dist. restrs. and SS energy: 1.976 (S_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: 116 Temperature: 1.300000 Total energy: -478.495001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.495001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.087736 (E_RNA) where: Base-Base interactions energy: -361.994 where: short stacking energy: -123.958 Base-Backbone interact. energy: 1.815 local terms energy: -121.908446 where: bonds (distance) C4'-P energy: -16.095 bonds (distance) P-C4' energy: -25.046 flat angles C4'-P-C4' energy: -23.831 flat angles P-C4'-P energy: -18.258 tors. eta vs tors. theta energy: -38.678 Dist. restrs. and SS energy: 3.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -493.303848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.303848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.641017 (E_RNA) where: Base-Base interactions energy: -371.835 where: short stacking energy: -134.303 Base-Backbone interact. energy: -0.259 local terms energy: -121.547314 where: bonds (distance) C4'-P energy: -15.427 bonds (distance) P-C4' energy: -28.896 flat angles C4'-P-C4' energy: -25.717 flat angles P-C4'-P energy: -12.157 tors. eta vs tors. theta energy: -39.350 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -609.784451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.784451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.912528 (E_RNA) where: Base-Base interactions energy: -445.754 where: short stacking energy: -172.494 Base-Backbone interact. energy: -0.002 local terms energy: -164.270269 where: bonds (distance) C4'-P energy: -24.758 bonds (distance) P-C4' energy: -25.221 flat angles C4'-P-C4' energy: -35.908 flat angles P-C4'-P energy: -26.591 tors. eta vs tors. theta energy: -51.792 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -591.098751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.098751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.326374 (E_RNA) where: Base-Base interactions energy: -437.477 where: short stacking energy: -168.361 Base-Backbone interact. energy: -0.001 local terms energy: -153.848480 where: bonds (distance) C4'-P energy: -24.405 bonds (distance) P-C4' energy: -27.435 flat angles C4'-P-C4' energy: -29.565 flat angles P-C4'-P energy: -24.255 tors. eta vs tors. theta energy: -48.188 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -559.987346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.987346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.853321 (E_RNA) where: Base-Base interactions energy: -411.213 where: short stacking energy: -151.870 Base-Backbone interact. energy: -0.299 local terms energy: -149.341408 where: bonds (distance) C4'-P energy: -24.676 bonds (distance) P-C4' energy: -32.410 flat angles C4'-P-C4' energy: -29.790 flat angles P-C4'-P energy: -23.020 tors. eta vs tors. theta energy: -39.446 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: 4, replica: 1 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -589.190729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.190729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.358834 (E_RNA) where: Base-Base interactions energy: -434.653 where: short stacking energy: -163.043 Base-Backbone interact. energy: -0.001 local terms energy: -154.704650 where: bonds (distance) C4'-P energy: -18.864 bonds (distance) P-C4' energy: -31.471 flat angles C4'-P-C4' energy: -33.086 flat angles P-C4'-P energy: -23.174 tors. eta vs tors. theta energy: -48.109 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -554.989281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.989281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.700216 (E_RNA) where: Base-Base interactions energy: -415.182 where: short stacking energy: -161.501 Base-Backbone interact. energy: -0.196 local terms energy: -141.602142 where: bonds (distance) C4'-P energy: -27.953 bonds (distance) P-C4' energy: -30.159 flat angles C4'-P-C4' energy: -20.738 flat angles P-C4'-P energy: -15.621 tors. eta vs tors. theta energy: -47.131 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.280 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -520.240946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.240946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.703313 (E_RNA) where: Base-Base interactions energy: -383.450 where: short stacking energy: -140.614 Base-Backbone interact. energy: 0.788 local terms energy: -138.041713 where: bonds (distance) C4'-P energy: -19.914 bonds (distance) P-C4' energy: -31.049 flat angles C4'-P-C4' energy: -29.278 flat angles P-C4'-P energy: -19.049 tors. eta vs tors. theta energy: -38.753 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: 10 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -514.308618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.308618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.622740 (E_RNA) where: Base-Base interactions energy: -393.384 where: short stacking energy: -149.994 Base-Backbone interact. energy: 0.175 local terms energy: -121.413881 where: bonds (distance) C4'-P energy: -19.250 bonds (distance) P-C4' energy: -18.937 flat angles C4'-P-C4' energy: -26.965 flat angles P-C4'-P energy: -19.325 tors. eta vs tors. theta energy: -36.937 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: 2 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -478.408967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.408967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.644890 (E_RNA) where: Base-Base interactions energy: -365.343 where: short stacking energy: -134.882 Base-Backbone interact. energy: 2.832 local terms energy: -125.134531 where: bonds (distance) C4'-P energy: -18.664 bonds (distance) P-C4' energy: -25.366 flat angles C4'-P-C4' energy: -26.307 flat angles P-C4'-P energy: -15.740 tors. eta vs tors. theta energy: -39.056 Dist. restrs. and SS energy: 9.236 (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: 8 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -496.328474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.328474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.804979 (E_RNA) where: Base-Base interactions energy: -372.985 where: short stacking energy: -137.036 Base-Backbone interact. energy: 0.571 local terms energy: -124.390968 where: bonds (distance) C4'-P energy: -8.822 bonds (distance) P-C4' energy: -27.382 flat angles C4'-P-C4' energy: -30.920 flat angles P-C4'-P energy: -20.485 tors. eta vs tors. theta energy: -36.782 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -473.017792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.017792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.604429 (E_RNA) where: Base-Base interactions energy: -349.249 where: short stacking energy: -129.182 Base-Backbone interact. energy: -0.240 local terms energy: -128.114808 where: bonds (distance) C4'-P energy: -24.835 bonds (distance) P-C4' energy: -18.914 flat angles C4'-P-C4' energy: -32.707 flat angles P-C4'-P energy: -15.966 tors. eta vs tors. theta energy: -35.693 Dist. restrs. and SS energy: 4.587 (S_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: 118 Temperature: 0.900000 Total energy: -601.162701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.162701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.602047 (E_RNA) where: Base-Base interactions energy: -435.281 where: short stacking energy: -171.027 Base-Backbone interact. energy: -0.004 local terms energy: -166.317065 where: bonds (distance) C4'-P energy: -31.245 bonds (distance) P-C4' energy: -26.397 flat angles C4'-P-C4' energy: -29.881 flat angles P-C4'-P energy: -27.404 tors. eta vs tors. theta energy: -51.391 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -594.339260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.339260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.653045 (E_RNA) where: Base-Base interactions energy: -435.377 where: short stacking energy: -166.775 Base-Backbone interact. energy: -0.000 local terms energy: -159.275183 where: bonds (distance) C4'-P energy: -27.852 bonds (distance) P-C4' energy: -27.941 flat angles C4'-P-C4' energy: -31.570 flat angles P-C4'-P energy: -23.942 tors. eta vs tors. theta energy: -47.970 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -596.636805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.636805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.182317 (E_RNA) where: Base-Base interactions energy: -436.984 where: short stacking energy: -175.524 Base-Backbone interact. energy: -0.577 local terms energy: -159.620961 where: bonds (distance) C4'-P energy: -29.451 bonds (distance) P-C4' energy: -25.382 flat angles C4'-P-C4' energy: -33.573 flat angles P-C4'-P energy: -22.318 tors. eta vs tors. theta energy: -48.897 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -556.573900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.573900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.161607 (E_RNA) where: Base-Base interactions energy: -407.923 where: short stacking energy: -153.869 Base-Backbone interact. energy: 0.175 local terms energy: -149.413063 where: bonds (distance) C4'-P energy: -30.453 bonds (distance) P-C4' energy: -26.571 flat angles C4'-P-C4' energy: -29.803 flat angles P-C4'-P energy: -21.859 tors. eta vs tors. theta energy: -40.727 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: 5 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -559.353176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.353176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.702962 (E_RNA) where: Base-Base interactions energy: -417.831 where: short stacking energy: -158.860 Base-Backbone interact. energy: -0.436 local terms energy: -141.435718 where: bonds (distance) C4'-P energy: -22.451 bonds (distance) P-C4' energy: -26.890 flat angles C4'-P-C4' energy: -25.590 flat angles P-C4'-P energy: -16.921 tors. eta vs tors. theta energy: -49.585 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: 6 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -524.107399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.107399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.547529 (E_RNA) where: Base-Base interactions energy: -398.568 where: short stacking energy: -144.406 Base-Backbone interact. energy: -0.884 local terms energy: -125.095264 where: bonds (distance) C4'-P energy: -18.396 bonds (distance) P-C4' energy: -19.175 flat angles C4'-P-C4' energy: -27.769 flat angles P-C4'-P energy: -21.568 tors. eta vs tors. theta energy: -38.187 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: 7, replica: 2 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -521.372166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.372166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.741899 (E_RNA) where: Base-Base interactions energy: -396.426 where: short stacking energy: -138.202 Base-Backbone interact. energy: 2.634 local terms energy: -127.950608 where: bonds (distance) C4'-P energy: -23.066 bonds (distance) P-C4' energy: -16.263 flat angles C4'-P-C4' energy: -31.038 flat angles P-C4'-P energy: -19.106 tors. eta vs tors. theta energy: -38.477 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -499.204677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.204677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.923869 (E_RNA) where: Base-Base interactions energy: -364.380 where: short stacking energy: -143.487 Base-Backbone interact. energy: 0.753 local terms energy: -137.297294 where: bonds (distance) C4'-P energy: -27.775 bonds (distance) P-C4' energy: -23.361 flat angles C4'-P-C4' energy: -30.107 flat angles P-C4'-P energy: -20.292 tors. eta vs tors. theta energy: -35.762 Dist. restrs. and SS energy: 1.719 (S_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: 118 Temperature: 1.300000 Total energy: -479.462320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.462320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.879815 (E_RNA) where: Base-Base interactions energy: -353.063 where: short stacking energy: -127.628 Base-Backbone interact. energy: 1.231 local terms energy: -133.048580 where: bonds (distance) C4'-P energy: -26.819 bonds (distance) P-C4' energy: -28.060 flat angles C4'-P-C4' energy: -23.879 flat angles P-C4'-P energy: -19.656 tors. eta vs tors. theta energy: -34.635 Dist. restrs. and SS energy: 5.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -482.733689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.733689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.065155 (E_RNA) where: Base-Base interactions energy: -348.052 where: short stacking energy: -125.651 Base-Backbone interact. energy: -0.850 local terms energy: -135.163043 where: bonds (distance) C4'-P energy: -22.898 bonds (distance) P-C4' energy: -23.654 flat angles C4'-P-C4' energy: -30.042 flat angles P-C4'-P energy: -20.931 tors. eta vs tors. theta energy: -37.639 Dist. restrs. and SS energy: 1.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -600.855399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.855399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.045545 (E_RNA) where: Base-Base interactions energy: -439.286 where: short stacking energy: -170.078 Base-Backbone interact. energy: -0.003 local terms energy: -161.756664 where: bonds (distance) C4'-P energy: -28.177 bonds (distance) P-C4' energy: -25.845 flat angles C4'-P-C4' energy: -33.031 flat angles P-C4'-P energy: -25.820 tors. eta vs tors. theta energy: -48.884 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -606.735523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.735523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.099081 (E_RNA) where: Base-Base interactions energy: -441.734 where: short stacking energy: -170.912 Base-Backbone interact. energy: -0.239 local terms energy: -165.125924 where: bonds (distance) C4'-P energy: -30.031 bonds (distance) P-C4' energy: -27.283 flat angles C4'-P-C4' energy: -32.405 flat angles P-C4'-P energy: -23.780 tors. eta vs tors. theta energy: -51.627 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -592.594815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.594815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.233475 (E_RNA) where: Base-Base interactions energy: -431.205 where: short stacking energy: -166.904 Base-Backbone interact. energy: -0.001 local terms energy: -162.027514 where: bonds (distance) C4'-P energy: -24.583 bonds (distance) P-C4' energy: -27.789 flat angles C4'-P-C4' energy: -32.332 flat angles P-C4'-P energy: -26.858 tors. eta vs tors. theta energy: -50.465 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -564.362030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.362030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.404873 (E_RNA) where: Base-Base interactions energy: -413.068 where: short stacking energy: -156.314 Base-Backbone interact. energy: -0.511 local terms energy: -150.825884 where: bonds (distance) C4'-P energy: -27.937 bonds (distance) P-C4' energy: -25.964 flat angles C4'-P-C4' energy: -31.191 flat angles P-C4'-P energy: -18.891 tors. eta vs tors. theta energy: -46.843 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: 5, replica: 4 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -558.504874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.504874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.263793 (E_RNA) where: Base-Base interactions energy: -411.108 where: short stacking energy: -154.792 Base-Backbone interact. energy: 1.022 local terms energy: -149.178154 where: bonds (distance) C4'-P energy: -29.247 bonds (distance) P-C4' energy: -21.669 flat angles C4'-P-C4' energy: -31.391 flat angles P-C4'-P energy: -21.938 tors. eta vs tors. theta energy: -44.933 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: 6, replica: 6 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -520.545224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.545224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.301369 (E_RNA) where: Base-Base interactions energy: -384.164 where: short stacking energy: -137.379 Base-Backbone interact. energy: 0.123 local terms energy: -137.259739 where: bonds (distance) C4'-P energy: -23.953 bonds (distance) P-C4' energy: -22.412 flat angles C4'-P-C4' energy: -28.515 flat angles P-C4'-P energy: -20.836 tors. eta vs tors. theta energy: -41.544 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: 7, replica: 2 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -500.410178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.410178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.633872 (E_RNA) where: Base-Base interactions energy: -372.558 where: short stacking energy: -138.610 Base-Backbone interact. energy: 0.022 local terms energy: -132.455304 where: bonds (distance) C4'-P energy: -26.687 bonds (distance) P-C4' energy: -25.718 flat angles C4'-P-C4' energy: -23.104 flat angles P-C4'-P energy: -16.493 tors. eta vs tors. theta energy: -40.454 Dist. restrs. and SS energy: 4.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.358 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -524.659831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.659831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.041026 (E_RNA) where: Base-Base interactions energy: -392.637 where: short stacking energy: -146.642 Base-Backbone interact. energy: -0.220 local terms energy: -132.184169 where: bonds (distance) C4'-P energy: -20.363 bonds (distance) P-C4' energy: -23.219 flat angles C4'-P-C4' energy: -30.433 flat angles P-C4'-P energy: -19.822 tors. eta vs tors. theta energy: -38.348 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: 9, replica: 10 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -481.700905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.700905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.374342 (E_RNA) where: Base-Base interactions energy: -353.974 where: short stacking energy: -135.609 Base-Backbone interact. energy: -0.355 local terms energy: -130.045539 where: bonds (distance) C4'-P energy: -26.153 bonds (distance) P-C4' energy: -28.177 flat angles C4'-P-C4' energy: -26.815 flat angles P-C4'-P energy: -13.899 tors. eta vs tors. theta energy: -35.001 Dist. restrs. and SS energy: 2.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -491.970845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.970845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.123463 (E_RNA) where: Base-Base interactions energy: -363.425 where: short stacking energy: -139.503 Base-Backbone interact. energy: -0.502 local terms energy: -132.197931 where: bonds (distance) C4'-P energy: -17.397 bonds (distance) P-C4' energy: -27.343 flat angles C4'-P-C4' energy: -26.201 flat angles P-C4'-P energy: -24.893 tors. eta vs tors. theta energy: -36.363 Dist. restrs. and SS energy: 4.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -601.404874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.404874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.466320 (E_RNA) where: Base-Base interactions energy: -440.035 where: short stacking energy: -169.851 Base-Backbone interact. energy: -0.001 local terms energy: -161.430148 where: bonds (distance) C4'-P energy: -29.597 bonds (distance) P-C4' energy: -27.719 flat angles C4'-P-C4' energy: -30.609 flat angles P-C4'-P energy: -23.469 tors. eta vs tors. theta energy: -50.035 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -593.877651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.877651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.291962 (E_RNA) where: Base-Base interactions energy: -432.706 where: short stacking energy: -167.402 Base-Backbone interact. energy: -0.158 local terms energy: -161.428102 where: bonds (distance) C4'-P energy: -23.169 bonds (distance) P-C4' energy: -30.604 flat angles C4'-P-C4' energy: -34.573 flat angles P-C4'-P energy: -23.092 tors. eta vs tors. theta energy: -49.990 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -590.688725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.688725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.787757 (E_RNA) where: Base-Base interactions energy: -433.542 where: short stacking energy: -170.273 Base-Backbone interact. energy: -0.002 local terms energy: -157.244429 where: bonds (distance) C4'-P energy: -19.838 bonds (distance) P-C4' energy: -30.352 flat angles C4'-P-C4' energy: -32.444 flat angles P-C4'-P energy: -24.446 tors. eta vs tors. theta energy: -50.164 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: 5 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -564.431569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.431569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.749918 (E_RNA) where: Base-Base interactions energy: -422.049 where: short stacking energy: -156.169 Base-Backbone interact. energy: -0.479 local terms energy: -142.221595 where: bonds (distance) C4'-P energy: -24.061 bonds (distance) P-C4' energy: -28.012 flat angles C4'-P-C4' energy: -24.538 flat angles P-C4'-P energy: -16.357 tors. eta vs tors. theta energy: -49.254 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: 4 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -545.842783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.842783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.324450 (E_RNA) where: Base-Base interactions energy: -406.972 where: short stacking energy: -146.251 Base-Backbone interact. energy: -0.085 local terms energy: -139.267927 where: bonds (distance) C4'-P energy: -28.188 bonds (distance) P-C4' energy: -25.357 flat angles C4'-P-C4' energy: -27.543 flat angles P-C4'-P energy: -18.988 tors. eta vs tors. theta energy: -39.192 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: 6, replica: 6 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -529.711537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.711537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.353363 (E_RNA) where: Base-Base interactions energy: -384.763 where: short stacking energy: -144.336 Base-Backbone interact. energy: -0.712 local terms energy: -144.877870 where: bonds (distance) C4'-P energy: -24.570 bonds (distance) P-C4' energy: -28.944 flat angles C4'-P-C4' energy: -30.953 flat angles P-C4'-P energy: -20.417 tors. eta vs tors. theta energy: -39.994 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: 7, replica: 2 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -506.375753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.375753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.807803 (E_RNA) where: Base-Base interactions energy: -372.223 where: short stacking energy: -145.693 Base-Backbone interact. energy: -0.966 local terms energy: -135.618934 where: bonds (distance) C4'-P energy: -18.548 bonds (distance) P-C4' energy: -24.158 flat angles C4'-P-C4' energy: -32.409 flat angles P-C4'-P energy: -19.791 tors. eta vs tors. theta energy: -40.713 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: 8, replica: 3 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -504.449148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.449148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.687162 (E_RNA) where: Base-Base interactions energy: -357.577 where: short stacking energy: -133.198 Base-Backbone interact. energy: 1.534 local terms energy: -150.644640 where: bonds (distance) C4'-P energy: -27.352 bonds (distance) P-C4' energy: -30.385 flat angles C4'-P-C4' energy: -30.815 flat angles P-C4'-P energy: -23.290 tors. eta vs tors. theta energy: -38.803 Dist. restrs. and SS energy: 2.238 (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: 8 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -479.492699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.492699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.082009 (E_RNA) where: Base-Base interactions energy: -359.991 where: short stacking energy: -133.923 Base-Backbone interact. energy: -0.520 local terms energy: -123.369893 where: bonds (distance) C4'-P energy: -23.731 bonds (distance) P-C4' energy: -13.589 flat angles C4'-P-C4' energy: -28.119 flat angles P-C4'-P energy: -20.533 tors. eta vs tors. theta energy: -37.397 Dist. restrs. and SS energy: 3.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.799 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -479.955203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.955203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.441310 (E_RNA) where: Base-Base interactions energy: -357.922 where: short stacking energy: -131.368 Base-Backbone interact. energy: 2.143 local terms energy: -126.662247 where: bonds (distance) C4'-P energy: -20.446 bonds (distance) P-C4' energy: -15.416 flat angles C4'-P-C4' energy: -29.097 flat angles P-C4'-P energy: -22.163 tors. eta vs tors. theta energy: -39.541 Dist. restrs. and SS energy: 2.486 (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: 1 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -611.893792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.893792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.154403 (E_RNA) where: Base-Base interactions energy: -441.442 where: short stacking energy: -169.165 Base-Backbone interact. energy: -0.001 local terms energy: -170.711438 where: bonds (distance) C4'-P energy: -30.504 bonds (distance) P-C4' energy: -28.421 flat angles C4'-P-C4' energy: -33.471 flat angles P-C4'-P energy: -26.786 tors. eta vs tors. theta energy: -51.530 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: 9 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -599.314940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.314940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.347037 (E_RNA) where: Base-Base interactions energy: -443.313 where: short stacking energy: -170.238 Base-Backbone interact. energy: -0.001 local terms energy: -156.033044 where: bonds (distance) C4'-P energy: -22.370 bonds (distance) P-C4' energy: -26.412 flat angles C4'-P-C4' energy: -30.995 flat angles P-C4'-P energy: -27.535 tors. eta vs tors. theta energy: -48.721 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -594.240792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.240792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.806428 (E_RNA) where: Base-Base interactions energy: -431.920 where: short stacking energy: -170.346 Base-Backbone interact. energy: -0.042 local terms energy: -162.844029 where: bonds (distance) C4'-P energy: -28.010 bonds (distance) P-C4' energy: -27.897 flat angles C4'-P-C4' energy: -31.897 flat angles P-C4'-P energy: -24.462 tors. eta vs tors. theta energy: -50.579 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -560.671195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.671195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.882893 (E_RNA) where: Base-Base interactions energy: -415.859 where: short stacking energy: -157.923 Base-Backbone interact. energy: 2.400 local terms energy: -148.424236 where: bonds (distance) C4'-P energy: -22.867 bonds (distance) P-C4' energy: -26.084 flat angles C4'-P-C4' energy: -34.403 flat angles P-C4'-P energy: -24.417 tors. eta vs tors. theta energy: -40.654 Dist. restrs. and SS energy: 1.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -556.506882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.506882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.961066 (E_RNA) where: Base-Base interactions energy: -412.044 where: short stacking energy: -154.659 Base-Backbone interact. energy: 0.281 local terms energy: -146.669864 where: bonds (distance) C4'-P energy: -21.771 bonds (distance) P-C4' energy: -30.822 flat angles C4'-P-C4' energy: -27.462 flat angles P-C4'-P energy: -18.557 tors. eta vs tors. theta energy: -48.057 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.472 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -524.909506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.909506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.631306 (E_RNA) where: Base-Base interactions energy: -382.696 where: short stacking energy: -145.717 Base-Backbone interact. energy: -0.585 local terms energy: -142.350251 where: bonds (distance) C4'-P energy: -25.577 bonds (distance) P-C4' energy: -24.004 flat angles C4'-P-C4' energy: -33.508 flat angles P-C4'-P energy: -20.806 tors. eta vs tors. theta energy: -38.454 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -509.679949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.679949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.214325 (E_RNA) where: Base-Base interactions energy: -389.833 where: short stacking energy: -143.921 Base-Backbone interact. energy: 1.171 local terms energy: -121.552103 where: bonds (distance) C4'-P energy: -14.274 bonds (distance) P-C4' energy: -23.671 flat angles C4'-P-C4' energy: -28.983 flat angles P-C4'-P energy: -16.984 tors. eta vs tors. theta energy: -37.640 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: 8 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -488.477474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.477474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.829533 (E_RNA) where: Base-Base interactions energy: -354.004 where: short stacking energy: -127.821 Base-Backbone interact. energy: 0.177 local terms energy: -137.002916 where: bonds (distance) C4'-P energy: -25.867 bonds (distance) P-C4' energy: -28.322 flat angles C4'-P-C4' energy: -26.818 flat angles P-C4'-P energy: -19.358 tors. eta vs tors. theta energy: -36.638 Dist. restrs. and SS energy: 2.352 (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: 3 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -490.048419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.048419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.345076 (E_RNA) where: Base-Base interactions energy: -373.035 where: short stacking energy: -141.438 Base-Backbone interact. energy: 5.933 local terms energy: -125.242665 where: bonds (distance) C4'-P energy: -19.756 bonds (distance) P-C4' energy: -22.556 flat angles C4'-P-C4' energy: -26.680 flat angles P-C4'-P energy: -18.811 tors. eta vs tors. theta energy: -37.439 Dist. restrs. and SS energy: 2.297 (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: 10 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -482.362769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.362769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.141231 (E_RNA) where: Base-Base interactions energy: -365.257 where: short stacking energy: -129.026 Base-Backbone interact. energy: 0.047 local terms energy: -118.930659 where: bonds (distance) C4'-P energy: -16.433 bonds (distance) P-C4' energy: -20.797 flat angles C4'-P-C4' energy: -28.479 flat angles P-C4'-P energy: -16.748 tors. eta vs tors. theta energy: -36.474 Dist. restrs. and SS energy: 1.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -608.592929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.592929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.909894 (E_RNA) where: Base-Base interactions energy: -443.027 where: short stacking energy: -171.925 Base-Backbone interact. energy: -0.240 local terms energy: -165.643565 where: bonds (distance) C4'-P energy: -28.177 bonds (distance) P-C4' energy: -32.667 flat angles C4'-P-C4' energy: -30.791 flat angles P-C4'-P energy: -24.931 tors. eta vs tors. theta energy: -49.078 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: 1 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -600.201587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.201587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.643305 (E_RNA) where: Base-Base interactions energy: -439.010 where: short stacking energy: -173.644 Base-Backbone interact. energy: -0.000 local terms energy: -161.633052 where: bonds (distance) C4'-P energy: -27.464 bonds (distance) P-C4' energy: -21.854 flat angles C4'-P-C4' energy: -34.458 flat angles P-C4'-P energy: -26.740 tors. eta vs tors. theta energy: -51.118 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: 7 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -595.140766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.140766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.367420 (E_RNA) where: Base-Base interactions energy: -438.524 where: short stacking energy: -166.674 Base-Backbone interact. energy: -0.009 local terms energy: -156.833772 where: bonds (distance) C4'-P energy: -26.435 bonds (distance) P-C4' energy: -26.540 flat angles C4'-P-C4' energy: -29.418 flat angles P-C4'-P energy: -24.259 tors. eta vs tors. theta energy: -50.183 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: 4 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -557.226494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.226494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.705508 (E_RNA) where: Base-Base interactions energy: -418.467 where: short stacking energy: -155.991 Base-Backbone interact. energy: 1.854 local terms energy: -141.092465 where: bonds (distance) C4'-P energy: -20.113 bonds (distance) P-C4' energy: -24.901 flat angles C4'-P-C4' energy: -30.197 flat angles P-C4'-P energy: -23.767 tors. eta vs tors. theta energy: -42.114 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -524.750582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.750582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.414183 (E_RNA) where: Base-Base interactions energy: -378.554 where: short stacking energy: -138.203 Base-Backbone interact. energy: -0.196 local terms energy: -147.322448 where: bonds (distance) C4'-P energy: -29.688 bonds (distance) P-C4' energy: -27.474 flat angles C4'-P-C4' energy: -31.244 flat angles P-C4'-P energy: -18.599 tors. eta vs tors. theta energy: -40.317 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.659 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -546.619643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.619643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.799994 (E_RNA) where: Base-Base interactions energy: -411.217 where: short stacking energy: -153.425 Base-Backbone interact. energy: 0.453 local terms energy: -136.061007 where: bonds (distance) C4'-P energy: -28.044 bonds (distance) P-C4' energy: -19.511 flat angles C4'-P-C4' energy: -28.334 flat angles P-C4'-P energy: -15.016 tors. eta vs tors. theta energy: -45.156 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -526.246806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.246806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.973158 (E_RNA) where: Base-Base interactions energy: -388.757 where: short stacking energy: -141.346 Base-Backbone interact. energy: -0.847 local terms energy: -137.368584 where: bonds (distance) C4'-P energy: -26.550 bonds (distance) P-C4' energy: -24.138 flat angles C4'-P-C4' energy: -25.384 flat angles P-C4'-P energy: -21.277 tors. eta vs tors. theta energy: -40.020 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -490.390790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.390790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.398334 (E_RNA) where: Base-Base interactions energy: -356.422 where: short stacking energy: -123.261 Base-Backbone interact. energy: -0.336 local terms energy: -137.641044 where: bonds (distance) C4'-P energy: -26.802 bonds (distance) P-C4' energy: -28.233 flat angles C4'-P-C4' energy: -29.312 flat angles P-C4'-P energy: -18.443 tors. eta vs tors. theta energy: -34.851 Dist. restrs. and SS energy: 4.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -480.475341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.475341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.039670 (E_RNA) where: Base-Base interactions energy: -354.291 where: short stacking energy: -133.734 Base-Backbone interact. energy: 0.840 local terms energy: -129.588939 where: bonds (distance) C4'-P energy: -23.407 bonds (distance) P-C4' energy: -19.255 flat angles C4'-P-C4' energy: -29.447 flat angles P-C4'-P energy: -18.970 tors. eta vs tors. theta energy: -38.510 Dist. restrs. and SS energy: 2.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -482.520733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.520733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.071944 (E_RNA) where: Base-Base interactions energy: -341.207 where: short stacking energy: -135.423 Base-Backbone interact. energy: 1.205 local terms energy: -145.070006 where: bonds (distance) C4'-P energy: -28.365 bonds (distance) P-C4' energy: -25.569 flat angles C4'-P-C4' energy: -27.007 flat angles P-C4'-P energy: -25.695 tors. eta vs tors. theta energy: -38.434 Dist. restrs. and SS energy: 2.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -605.340337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.340337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.576388 (E_RNA) where: Base-Base interactions energy: -438.666 where: short stacking energy: -168.133 Base-Backbone interact. energy: -0.004 local terms energy: -166.906742 where: bonds (distance) C4'-P energy: -29.724 bonds (distance) P-C4' energy: -28.954 flat angles C4'-P-C4' energy: -32.627 flat angles P-C4'-P energy: -26.332 tors. eta vs tors. theta energy: -49.270 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: 7 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -599.007011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.007011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.411065 (E_RNA) where: Base-Base interactions energy: -439.969 where: short stacking energy: -165.982 Base-Backbone interact. energy: -0.002 local terms energy: -159.440341 where: bonds (distance) C4'-P energy: -31.160 bonds (distance) P-C4' energy: -23.282 flat angles C4'-P-C4' energy: -29.330 flat angles P-C4'-P energy: -24.108 tors. eta vs tors. theta energy: -51.559 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -600.032672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.032672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.429642 (E_RNA) where: Base-Base interactions energy: -434.921 where: short stacking energy: -159.363 Base-Backbone interact. energy: -0.005 local terms energy: -165.503976 where: bonds (distance) C4'-P energy: -30.703 bonds (distance) P-C4' energy: -28.967 flat angles C4'-P-C4' energy: -29.176 flat angles P-C4'-P energy: -25.279 tors. eta vs tors. theta energy: -51.378 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: 4 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -558.083451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.083451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.464100 (E_RNA) where: Base-Base interactions energy: -410.589 where: short stacking energy: -147.785 Base-Backbone interact. energy: -0.516 local terms energy: -147.358974 where: bonds (distance) C4'-P energy: -26.513 bonds (distance) P-C4' energy: -24.896 flat angles C4'-P-C4' energy: -31.128 flat angles P-C4'-P energy: -22.933 tors. eta vs tors. theta energy: -41.889 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -534.017312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.017312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.500360 (E_RNA) where: Base-Base interactions energy: -389.199 where: short stacking energy: -146.705 Base-Backbone interact. energy: 4.179 local terms energy: -150.480171 where: bonds (distance) C4'-P energy: -25.955 bonds (distance) P-C4' energy: -26.294 flat angles C4'-P-C4' energy: -32.245 flat angles P-C4'-P energy: -23.856 tors. eta vs tors. theta energy: -42.130 Dist. restrs. and SS energy: 1.483 (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: 5 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -555.090689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.090689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.687752 (E_RNA) where: Base-Base interactions energy: -404.166 where: short stacking energy: -150.703 Base-Backbone interact. energy: -0.232 local terms energy: -151.290112 where: bonds (distance) C4'-P energy: -28.188 bonds (distance) P-C4' energy: -31.713 flat angles C4'-P-C4' energy: -25.632 flat angles P-C4'-P energy: -20.849 tors. eta vs tors. theta energy: -44.908 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -519.196698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.196698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.072593 (E_RNA) where: Base-Base interactions energy: -392.283 where: short stacking energy: -141.579 Base-Backbone interact. energy: -0.166 local terms energy: -127.622768 where: bonds (distance) C4'-P energy: -20.788 bonds (distance) P-C4' energy: -26.496 flat angles C4'-P-C4' energy: -27.161 flat angles P-C4'-P energy: -14.859 tors. eta vs tors. theta energy: -38.319 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: 8, replica: 10 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -482.275087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.275087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.980602 (E_RNA) where: Base-Base interactions energy: -357.397 where: short stacking energy: -132.428 Base-Backbone interact. energy: 0.653 local terms energy: -130.236813 where: bonds (distance) C4'-P energy: -20.711 bonds (distance) P-C4' energy: -26.913 flat angles C4'-P-C4' energy: -29.116 flat angles P-C4'-P energy: -20.073 tors. eta vs tors. theta energy: -33.425 Dist. restrs. and SS energy: 4.706 (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: 8 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -497.094487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.094487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.732073 (E_RNA) where: Base-Base interactions energy: -378.528 where: short stacking energy: -136.563 Base-Backbone interact. energy: -0.253 local terms energy: -119.951096 where: bonds (distance) C4'-P energy: -23.348 bonds (distance) P-C4' energy: -15.685 flat angles C4'-P-C4' energy: -26.720 flat angles P-C4'-P energy: -17.722 tors. eta vs tors. theta energy: -36.477 Dist. restrs. and SS energy: 1.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -478.254371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.254371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.001445 (E_RNA) where: Base-Base interactions energy: -355.809 where: short stacking energy: -120.552 Base-Backbone interact. energy: 0.808 local terms energy: -127.999952 where: bonds (distance) C4'-P energy: -25.455 bonds (distance) P-C4' energy: -24.775 flat angles C4'-P-C4' energy: -30.060 flat angles P-C4'-P energy: -13.579 tors. eta vs tors. theta energy: -34.131 Dist. restrs. and SS energy: 4.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -605.639256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.639256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.949503 (E_RNA) where: Base-Base interactions energy: -438.941 where: short stacking energy: -173.221 Base-Backbone interact. energy: -0.001 local terms energy: -167.008266 where: bonds (distance) C4'-P energy: -29.672 bonds (distance) P-C4' energy: -23.254 flat angles C4'-P-C4' energy: -35.746 flat angles P-C4'-P energy: -28.548 tors. eta vs tors. theta energy: -49.788 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -596.321551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.321551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.528051 (E_RNA) where: Base-Base interactions energy: -429.506 where: short stacking energy: -164.599 Base-Backbone interact. energy: -0.000 local terms energy: -167.022311 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -28.522 flat angles C4'-P-C4' energy: -37.064 flat angles P-C4'-P energy: -22.743 tors. eta vs tors. theta energy: -51.779 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: 1 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -594.981676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.981676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.746989 (E_RNA) where: Base-Base interactions energy: -433.251 where: short stacking energy: -170.419 Base-Backbone interact. energy: -0.126 local terms energy: -162.370239 where: bonds (distance) C4'-P energy: -29.050 bonds (distance) P-C4' energy: -29.136 flat angles C4'-P-C4' energy: -30.675 flat angles P-C4'-P energy: -22.403 tors. eta vs tors. theta energy: -51.106 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: 4, replica: 4 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -555.844196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.844196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.232389 (E_RNA) where: Base-Base interactions energy: -410.892 where: short stacking energy: -152.247 Base-Backbone interact. energy: -0.061 local terms energy: -145.279067 where: bonds (distance) C4'-P energy: -29.788 bonds (distance) P-C4' energy: -22.763 flat angles C4'-P-C4' energy: -30.320 flat angles P-C4'-P energy: -22.512 tors. eta vs tors. theta energy: -39.896 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: 2 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -529.735710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.735710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.351130 (E_RNA) where: Base-Base interactions energy: -387.951 where: short stacking energy: -138.795 Base-Backbone interact. energy: 1.388 local terms energy: -143.787761 where: bonds (distance) C4'-P energy: -29.178 bonds (distance) P-C4' energy: -23.620 flat angles C4'-P-C4' energy: -30.069 flat angles P-C4'-P energy: -22.420 tors. eta vs tors. theta energy: -38.502 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: 5 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -538.587002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.587002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.924173 (E_RNA) where: Base-Base interactions energy: -411.043 where: short stacking energy: -156.155 Base-Backbone interact. energy: -0.943 local terms energy: -132.957251 where: bonds (distance) C4'-P energy: -21.421 bonds (distance) P-C4' energy: -12.140 flat angles C4'-P-C4' energy: -28.158 flat angles P-C4'-P energy: -23.084 tors. eta vs tors. theta energy: -48.153 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.019 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -526.963676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.963676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.318233 (E_RNA) where: Base-Base interactions energy: -391.446 where: short stacking energy: -145.660 Base-Backbone interact. energy: -0.731 local terms energy: -136.140534 where: bonds (distance) C4'-P energy: -21.341 bonds (distance) P-C4' energy: -23.680 flat angles C4'-P-C4' energy: -28.832 flat angles P-C4'-P energy: -20.723 tors. eta vs tors. theta energy: -41.564 Dist. restrs. and SS energy: 1.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -492.993647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.993647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.172196 (E_RNA) where: Base-Base interactions energy: -363.210 where: short stacking energy: -136.970 Base-Backbone interact. energy: 1.136 local terms energy: -134.097662 where: bonds (distance) C4'-P energy: -28.574 bonds (distance) P-C4' energy: -24.599 flat angles C4'-P-C4' energy: -26.911 flat angles P-C4'-P energy: -15.596 tors. eta vs tors. theta energy: -38.417 Dist. restrs. and SS energy: 3.179 (S_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: 124 Temperature: 1.300000 Total energy: -487.467865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.467865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.787665 (E_RNA) where: Base-Base interactions energy: -364.944 where: short stacking energy: -133.860 Base-Backbone interact. energy: 0.156 local terms energy: -129.999839 where: bonds (distance) C4'-P energy: -26.210 bonds (distance) P-C4' energy: -24.614 flat angles C4'-P-C4' energy: -24.121 flat angles P-C4'-P energy: -16.551 tors. eta vs tors. theta energy: -38.504 Dist. restrs. and SS energy: 7.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -488.276889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.276889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.698271 (E_RNA) where: Base-Base interactions energy: -366.966 where: short stacking energy: -135.551 Base-Backbone interact. energy: 1.399 local terms energy: -127.131701 where: bonds (distance) C4'-P energy: -14.258 bonds (distance) P-C4' energy: -24.553 flat angles C4'-P-C4' energy: -31.539 flat angles P-C4'-P energy: -19.570 tors. eta vs tors. theta energy: -37.212 Dist. restrs. and SS energy: 4.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -606.779515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.779515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.063405 (E_RNA) where: Base-Base interactions energy: -439.946 where: short stacking energy: -168.912 Base-Backbone interact. energy: -0.001 local terms energy: -167.116918 where: bonds (distance) C4'-P energy: -32.027 bonds (distance) P-C4' energy: -29.068 flat angles C4'-P-C4' energy: -31.235 flat angles P-C4'-P energy: -26.333 tors. eta vs tors. theta energy: -48.454 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -600.872829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.872829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.966058 (E_RNA) where: Base-Base interactions energy: -438.975 where: short stacking energy: -166.847 Base-Backbone interact. energy: -0.001 local terms energy: -161.990753 where: bonds (distance) C4'-P energy: -29.183 bonds (distance) P-C4' energy: -25.371 flat angles C4'-P-C4' energy: -30.402 flat angles P-C4'-P energy: -27.024 tors. eta vs tors. theta energy: -50.011 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -591.179434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.179434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.924315 (E_RNA) where: Base-Base interactions energy: -429.406 where: short stacking energy: -163.508 Base-Backbone interact. energy: -0.206 local terms energy: -162.312592 where: bonds (distance) C4'-P energy: -28.139 bonds (distance) P-C4' energy: -32.844 flat angles C4'-P-C4' energy: -29.757 flat angles P-C4'-P energy: -20.828 tors. eta vs tors. theta energy: -50.744 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -534.067318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.067318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.840850 (E_RNA) where: Base-Base interactions energy: -399.387 where: short stacking energy: -139.900 Base-Backbone interact. energy: -0.109 local terms energy: -135.344922 where: bonds (distance) C4'-P energy: -21.407 bonds (distance) P-C4' energy: -24.697 flat angles C4'-P-C4' energy: -31.888 flat angles P-C4'-P energy: -20.206 tors. eta vs tors. theta energy: -37.147 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: 5, replica: 4 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -547.103714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.103714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.175745 (E_RNA) where: Base-Base interactions energy: -406.780 where: short stacking energy: -158.244 Base-Backbone interact. energy: -1.649 local terms energy: -139.746466 where: bonds (distance) C4'-P energy: -17.901 bonds (distance) P-C4' energy: -21.437 flat angles C4'-P-C4' energy: -33.071 flat angles P-C4'-P energy: -24.406 tors. eta vs tors. theta energy: -42.932 Dist. restrs. and SS energy: 1.072 (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: 6 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -526.120069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.120069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.437965 (E_RNA) where: Base-Base interactions energy: -405.125 where: short stacking energy: -154.464 Base-Backbone interact. energy: 4.804 local terms energy: -126.116506 where: bonds (distance) C4'-P energy: -19.242 bonds (distance) P-C4' energy: -14.047 flat angles C4'-P-C4' energy: -32.100 flat angles P-C4'-P energy: -20.781 tors. eta vs tors. theta energy: -39.946 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -542.520513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.520513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.059397 (E_RNA) where: Base-Base interactions energy: -404.685 where: short stacking energy: -146.671 Base-Backbone interact. energy: -0.326 local terms energy: -138.298271 where: bonds (distance) C4'-P energy: -22.897 bonds (distance) P-C4' energy: -29.763 flat angles C4'-P-C4' energy: -27.174 flat angles P-C4'-P energy: -13.104 tors. eta vs tors. theta energy: -45.361 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -478.010213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.010213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.441903 (E_RNA) where: Base-Base interactions energy: -361.107 where: short stacking energy: -141.367 Base-Backbone interact. energy: 4.357 local terms energy: -124.691621 where: bonds (distance) C4'-P energy: -20.563 bonds (distance) P-C4' energy: -20.024 flat angles C4'-P-C4' energy: -27.704 flat angles P-C4'-P energy: -18.679 tors. eta vs tors. theta energy: -37.722 Dist. restrs. and SS energy: 3.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -470.368407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.368407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.637875 (E_RNA) where: Base-Base interactions energy: -345.911 where: short stacking energy: -137.131 Base-Backbone interact. energy: 0.306 local terms energy: -128.032300 where: bonds (distance) C4'-P energy: -22.125 bonds (distance) P-C4' energy: -29.874 flat angles C4'-P-C4' energy: -24.238 flat angles P-C4'-P energy: -18.911 tors. eta vs tors. theta energy: -32.885 Dist. restrs. and SS energy: 3.269 (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: 8 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -482.655180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.655180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.515121 (E_RNA) where: Base-Base interactions energy: -360.508 where: short stacking energy: -129.982 Base-Backbone interact. energy: -1.131 local terms energy: -123.876441 where: bonds (distance) C4'-P energy: -26.843 bonds (distance) P-C4' energy: -22.800 flat angles C4'-P-C4' energy: -25.506 flat angles P-C4'-P energy: -13.982 tors. eta vs tors. theta energy: -34.746 Dist. restrs. and SS energy: 2.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -622.989226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.989226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.023272 (E_RNA) where: Base-Base interactions energy: -456.253 where: short stacking energy: -170.767 Base-Backbone interact. energy: -0.043 local terms energy: -166.726646 where: bonds (distance) C4'-P energy: -28.331 bonds (distance) P-C4' energy: -27.059 flat angles C4'-P-C4' energy: -34.406 flat angles P-C4'-P energy: -25.167 tors. eta vs tors. theta energy: -51.763 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: 126 Temperature: 0.950000 Total energy: -596.511444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.511444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.804679 (E_RNA) where: Base-Base interactions energy: -433.529 where: short stacking energy: -166.934 Base-Backbone interact. energy: -0.015 local terms energy: -163.260586 where: bonds (distance) C4'-P energy: -30.134 bonds (distance) P-C4' energy: -26.682 flat angles C4'-P-C4' energy: -30.382 flat angles P-C4'-P energy: -25.797 tors. eta vs tors. theta energy: -50.266 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: 9 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -592.735079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.735079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.883701 (E_RNA) where: Base-Base interactions energy: -440.722 where: short stacking energy: -168.419 Base-Backbone interact. energy: -0.001 local terms energy: -152.524880 where: bonds (distance) C4'-P energy: -24.401 bonds (distance) P-C4' energy: -24.427 flat angles C4'-P-C4' energy: -30.715 flat angles P-C4'-P energy: -23.675 tors. eta vs tors. theta energy: -49.306 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.364 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -542.179439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.179439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.939067 (E_RNA) where: Base-Base interactions energy: -392.031 where: short stacking energy: -147.356 Base-Backbone interact. energy: 1.133 local terms energy: -152.041473 where: bonds (distance) C4'-P energy: -28.159 bonds (distance) P-C4' energy: -32.884 flat angles C4'-P-C4' energy: -28.524 flat angles P-C4'-P energy: -21.107 tors. eta vs tors. theta energy: -41.367 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -552.609207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.609207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.024165 (E_RNA) where: Base-Base interactions energy: -402.516 where: short stacking energy: -149.443 Base-Backbone interact. energy: -0.838 local terms energy: -149.670168 where: bonds (distance) C4'-P energy: -29.467 bonds (distance) P-C4' energy: -28.389 flat angles C4'-P-C4' energy: -27.119 flat angles P-C4'-P energy: -21.655 tors. eta vs tors. theta energy: -43.041 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: 6 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -535.424721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.424721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.679308 (E_RNA) where: Base-Base interactions energy: -405.325 where: short stacking energy: -146.269 Base-Backbone interact. energy: -1.253 local terms energy: -129.101913 where: bonds (distance) C4'-P energy: -20.739 bonds (distance) P-C4' energy: -18.602 flat angles C4'-P-C4' energy: -25.339 flat angles P-C4'-P energy: -26.229 tors. eta vs tors. theta energy: -38.192 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: 5 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -549.429418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.429418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.795257 (E_RNA) where: Base-Base interactions energy: -404.049 where: short stacking energy: -154.077 Base-Backbone interact. energy: -1.274 local terms energy: -144.718951 where: bonds (distance) C4'-P energy: -25.604 bonds (distance) P-C4' energy: -27.436 flat angles C4'-P-C4' energy: -28.801 flat angles P-C4'-P energy: -16.226 tors. eta vs tors. theta energy: -46.652 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -492.142216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.142216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.734573 (E_RNA) where: Base-Base interactions energy: -365.133 where: short stacking energy: -137.833 Base-Backbone interact. energy: 0.809 local terms energy: -131.410920 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -21.480 flat angles C4'-P-C4' energy: -27.709 flat angles P-C4'-P energy: -16.540 tors. eta vs tors. theta energy: -40.015 Dist. restrs. and SS energy: 3.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -488.698285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.698285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.707413 (E_RNA) where: Base-Base interactions energy: -360.146 where: short stacking energy: -136.345 Base-Backbone interact. energy: 1.168 local terms energy: -130.729687 where: bonds (distance) C4'-P energy: -26.394 bonds (distance) P-C4' energy: -26.512 flat angles C4'-P-C4' energy: -26.858 flat angles P-C4'-P energy: -10.093 tors. eta vs tors. theta energy: -40.873 Dist. restrs. and SS energy: 1.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -466.722889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.722889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.509159 (E_RNA) where: Base-Base interactions energy: -350.328 where: short stacking energy: -119.062 Base-Backbone interact. energy: 0.100 local terms energy: -123.280725 where: bonds (distance) C4'-P energy: -22.416 bonds (distance) P-C4' energy: -22.793 flat angles C4'-P-C4' energy: -18.426 flat angles P-C4'-P energy: -18.583 tors. eta vs tors. theta energy: -41.063 Dist. restrs. and SS energy: 6.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -613.195963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.195963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.398997 (E_RNA) where: Base-Base interactions energy: -441.132 where: short stacking energy: -174.030 Base-Backbone interact. energy: -0.008 local terms energy: -172.259317 where: bonds (distance) C4'-P energy: -29.246 bonds (distance) P-C4' energy: -29.295 flat angles C4'-P-C4' energy: -35.314 flat angles P-C4'-P energy: -27.783 tors. eta vs tors. theta energy: -50.621 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: 9 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -598.922385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.922385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.262249 (E_RNA) where: Base-Base interactions energy: -437.049 where: short stacking energy: -168.725 Base-Backbone interact. energy: -0.001 local terms energy: -162.212885 where: bonds (distance) C4'-P energy: -28.032 bonds (distance) P-C4' energy: -29.368 flat angles C4'-P-C4' energy: -31.662 flat angles P-C4'-P energy: -21.813 tors. eta vs tors. theta energy: -51.338 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -589.602133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.602133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.952858 (E_RNA) where: Base-Base interactions energy: -427.864 where: short stacking energy: -165.760 Base-Backbone interact. energy: -0.239 local terms energy: -161.849246 where: bonds (distance) C4'-P energy: -29.790 bonds (distance) P-C4' energy: -28.317 flat angles C4'-P-C4' energy: -28.368 flat angles P-C4'-P energy: -25.899 tors. eta vs tors. theta energy: -49.476 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -559.716609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.716609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.045742 (E_RNA) where: Base-Base interactions energy: -413.724 where: short stacking energy: -152.603 Base-Backbone interact. energy: -0.667 local terms energy: -145.654014 where: bonds (distance) C4'-P energy: -20.165 bonds (distance) P-C4' energy: -30.903 flat angles C4'-P-C4' energy: -31.470 flat angles P-C4'-P energy: -21.711 tors. eta vs tors. theta energy: -41.405 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: 2 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -530.805805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.805805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.537001 (E_RNA) where: Base-Base interactions energy: -394.941 where: short stacking energy: -148.355 Base-Backbone interact. energy: 0.667 local terms energy: -138.876431 where: bonds (distance) C4'-P energy: -22.899 bonds (distance) P-C4' energy: -27.450 flat angles C4'-P-C4' energy: -25.568 flat angles P-C4'-P energy: -21.298 tors. eta vs tors. theta energy: -41.661 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.613 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -547.329468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.329468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.609151 (E_RNA) where: Base-Base interactions energy: -404.657 where: short stacking energy: -148.605 Base-Backbone interact. energy: -0.363 local terms energy: -144.401119 where: bonds (distance) C4'-P energy: -28.612 bonds (distance) P-C4' energy: -29.283 flat angles C4'-P-C4' energy: -26.894 flat angles P-C4'-P energy: -15.865 tors. eta vs tors. theta energy: -43.747 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.811 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -531.408884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.408884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.751403 (E_RNA) where: Base-Base interactions energy: -391.642 where: short stacking energy: -143.051 Base-Backbone interact. energy: 0.827 local terms energy: -140.935720 where: bonds (distance) C4'-P energy: -26.913 bonds (distance) P-C4' energy: -24.409 flat angles C4'-P-C4' energy: -23.792 flat angles P-C4'-P energy: -23.826 tors. eta vs tors. theta energy: -41.995 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -489.226136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.226136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.185282 (E_RNA) where: Base-Base interactions energy: -355.293 where: short stacking energy: -134.803 Base-Backbone interact. energy: 0.131 local terms energy: -136.023374 where: bonds (distance) C4'-P energy: -26.962 bonds (distance) P-C4' energy: -27.479 flat angles C4'-P-C4' energy: -28.125 flat angles P-C4'-P energy: -15.975 tors. eta vs tors. theta energy: -37.482 Dist. restrs. and SS energy: 1.959 (S_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: 127 Temperature: 1.300000 Total energy: -475.613817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.613817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.032371 (E_RNA) where: Base-Base interactions energy: -356.843 where: short stacking energy: -130.417 Base-Backbone interact. energy: 0.055 local terms energy: -123.243660 where: bonds (distance) C4'-P energy: -18.622 bonds (distance) P-C4' energy: -16.791 flat angles C4'-P-C4' energy: -30.097 flat angles P-C4'-P energy: -17.776 tors. eta vs tors. theta energy: -39.957 Dist. restrs. and SS energy: 4.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -469.179396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.179396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.887256 (E_RNA) where: Base-Base interactions energy: -365.793 where: short stacking energy: -132.603 Base-Backbone interact. energy: -0.727 local terms energy: -104.367264 where: bonds (distance) C4'-P energy: -15.015 bonds (distance) P-C4' energy: -16.151 flat angles C4'-P-C4' energy: -21.806 flat angles P-C4'-P energy: -16.987 tors. eta vs tors. theta energy: -34.408 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: 9 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -609.572977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.572977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.723841 (E_RNA) where: Base-Base interactions energy: -443.336 where: short stacking energy: -177.540 Base-Backbone interact. energy: -0.041 local terms energy: -166.346475 where: bonds (distance) C4'-P energy: -26.305 bonds (distance) P-C4' energy: -30.403 flat angles C4'-P-C4' energy: -33.218 flat angles P-C4'-P energy: -25.533 tors. eta vs tors. theta energy: -50.887 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: 1 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -595.423200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.423200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.516707 (E_RNA) where: Base-Base interactions energy: -440.360 where: short stacking energy: -169.803 Base-Backbone interact. energy: -0.293 local terms energy: -154.863013 where: bonds (distance) C4'-P energy: -25.581 bonds (distance) P-C4' energy: -25.760 flat angles C4'-P-C4' energy: -31.424 flat angles P-C4'-P energy: -23.203 tors. eta vs tors. theta energy: -48.895 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -584.224612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.224612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.702338 (E_RNA) where: Base-Base interactions energy: -427.948 where: short stacking energy: -170.104 Base-Backbone interact. energy: -0.043 local terms energy: -156.710560 where: bonds (distance) C4'-P energy: -23.099 bonds (distance) P-C4' energy: -32.303 flat angles C4'-P-C4' energy: -28.612 flat angles P-C4'-P energy: -23.369 tors. eta vs tors. theta energy: -49.327 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: 4, replica: 4 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -555.805575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.805575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.173589 (E_RNA) where: Base-Base interactions energy: -410.928 where: short stacking energy: -158.286 Base-Backbone interact. energy: 2.067 local terms energy: -147.312403 where: bonds (distance) C4'-P energy: -23.781 bonds (distance) P-C4' energy: -29.601 flat angles C4'-P-C4' energy: -30.075 flat angles P-C4'-P energy: -23.054 tors. eta vs tors. theta energy: -40.801 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: 5 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -556.935465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.935465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.457439 (E_RNA) where: Base-Base interactions energy: -413.226 where: short stacking energy: -152.144 Base-Backbone interact. energy: -0.679 local terms energy: -144.172004 where: bonds (distance) C4'-P energy: -22.823 bonds (distance) P-C4' energy: -22.332 flat angles C4'-P-C4' energy: -30.690 flat angles P-C4'-P energy: -25.952 tors. eta vs tors. theta energy: -42.375 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.620 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -530.816993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.816993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.986901 (E_RNA) where: Base-Base interactions energy: -388.306 where: short stacking energy: -139.944 Base-Backbone interact. energy: 0.717 local terms energy: -143.398150 where: bonds (distance) C4'-P energy: -23.878 bonds (distance) P-C4' energy: -25.983 flat angles C4'-P-C4' energy: -29.388 flat angles P-C4'-P energy: -24.817 tors. eta vs tors. theta energy: -39.332 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -512.119605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.119605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.720804 (E_RNA) where: Base-Base interactions energy: -373.749 where: short stacking energy: -140.790 Base-Backbone interact. energy: 2.926 local terms energy: -143.897638 where: bonds (distance) C4'-P energy: -20.130 bonds (distance) P-C4' energy: -30.301 flat angles C4'-P-C4' energy: -34.190 flat angles P-C4'-P energy: -18.707 tors. eta vs tors. theta energy: -40.570 Dist. restrs. and SS energy: 2.601 (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: 10 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -496.293616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.293616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.029595 (E_RNA) where: Base-Base interactions energy: -371.251 where: short stacking energy: -146.597 Base-Backbone interact. energy: -0.078 local terms energy: -127.700897 where: bonds (distance) C4'-P energy: -20.736 bonds (distance) P-C4' energy: -26.974 flat angles C4'-P-C4' energy: -23.316 flat angles P-C4'-P energy: -18.690 tors. eta vs tors. theta energy: -37.985 Dist. restrs. and SS energy: 2.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -482.443761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.443761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.531904 (E_RNA) where: Base-Base interactions energy: -353.990 where: short stacking energy: -132.257 Base-Backbone interact. energy: -0.449 local terms energy: -131.092147 where: bonds (distance) C4'-P energy: -22.502 bonds (distance) P-C4' energy: -29.976 flat angles C4'-P-C4' energy: -24.927 flat angles P-C4'-P energy: -15.113 tors. eta vs tors. theta energy: -38.575 Dist. restrs. and SS energy: 3.088 (S_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: 128 Temperature: 1.350000 Total energy: -475.838707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.838707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.591281 (E_RNA) where: Base-Base interactions energy: -361.119 where: short stacking energy: -132.754 Base-Backbone interact. energy: 0.687 local terms energy: -119.159255 where: bonds (distance) C4'-P energy: -19.096 bonds (distance) P-C4' energy: -23.738 flat angles C4'-P-C4' energy: -26.889 flat angles P-C4'-P energy: -13.385 tors. eta vs tors. theta energy: -36.051 Dist. restrs. and SS energy: 3.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -607.064837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.064837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.432796 (E_RNA) where: Base-Base interactions energy: -441.841 where: short stacking energy: -172.630 Base-Backbone interact. energy: -0.001 local terms energy: -165.590662 where: bonds (distance) C4'-P energy: -32.292 bonds (distance) P-C4' energy: -26.772 flat angles C4'-P-C4' energy: -31.969 flat angles P-C4'-P energy: -23.400 tors. eta vs tors. theta energy: -51.158 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -599.889479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.889479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.195656 (E_RNA) where: Base-Base interactions energy: -443.263 where: short stacking energy: -172.864 Base-Backbone interact. energy: -0.123 local terms energy: -156.809985 where: bonds (distance) C4'-P energy: -29.176 bonds (distance) P-C4' energy: -23.420 flat angles C4'-P-C4' energy: -35.324 flat angles P-C4'-P energy: -20.850 tors. eta vs tors. theta energy: -48.040 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: 3, replica: 1 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -593.900275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.900275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.105811 (E_RNA) where: Base-Base interactions energy: -430.476 where: short stacking energy: -170.920 Base-Backbone interact. energy: -0.001 local terms energy: -163.629030 where: bonds (distance) C4'-P energy: -32.861 bonds (distance) P-C4' energy: -28.401 flat angles C4'-P-C4' energy: -30.352 flat angles P-C4'-P energy: -23.045 tors. eta vs tors. theta energy: -48.970 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: 5 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -571.915240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.915240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.045187 (E_RNA) where: Base-Base interactions energy: -418.814 where: short stacking energy: -155.157 Base-Backbone interact. energy: -0.230 local terms energy: -153.736280 where: bonds (distance) C4'-P energy: -30.631 bonds (distance) P-C4' energy: -25.840 flat angles C4'-P-C4' energy: -29.520 flat angles P-C4'-P energy: -21.406 tors. eta vs tors. theta energy: -46.340 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.735 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -552.654559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.654559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.517764 (E_RNA) where: Base-Base interactions energy: -404.589 where: short stacking energy: -147.390 Base-Backbone interact. energy: -0.315 local terms energy: -148.613019 where: bonds (distance) C4'-P energy: -27.599 bonds (distance) P-C4' energy: -28.478 flat angles C4'-P-C4' energy: -30.035 flat angles P-C4'-P energy: -21.938 tors. eta vs tors. theta energy: -40.563 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -531.493032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.493032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.221557 (E_RNA) where: Base-Base interactions energy: -390.763 where: short stacking energy: -137.524 Base-Backbone interact. energy: -0.514 local terms energy: -140.944995 where: bonds (distance) C4'-P energy: -21.014 bonds (distance) P-C4' energy: -27.537 flat angles C4'-P-C4' energy: -29.419 flat angles P-C4'-P energy: -21.336 tors. eta vs tors. theta energy: -41.638 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -520.371236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.371236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.799057 (E_RNA) where: Base-Base interactions energy: -383.182 where: short stacking energy: -142.096 Base-Backbone interact. energy: -1.498 local terms energy: -136.118477 where: bonds (distance) C4'-P energy: -23.358 bonds (distance) P-C4' energy: -20.510 flat angles C4'-P-C4' energy: -31.619 flat angles P-C4'-P energy: -23.262 tors. eta vs tors. theta energy: -37.369 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: 10 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -495.550037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.550037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.483989 (E_RNA) where: Base-Base interactions energy: -358.283 where: short stacking energy: -138.445 Base-Backbone interact. energy: -0.306 local terms energy: -139.894350 where: bonds (distance) C4'-P energy: -20.446 bonds (distance) P-C4' energy: -28.538 flat angles C4'-P-C4' energy: -28.757 flat angles P-C4'-P energy: -20.062 tors. eta vs tors. theta energy: -42.091 Dist. restrs. and SS energy: 2.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -492.956735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.956735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.247449 (E_RNA) where: Base-Base interactions energy: -374.441 where: short stacking energy: -138.766 Base-Backbone interact. energy: 0.906 local terms energy: -122.712432 where: bonds (distance) C4'-P energy: -22.885 bonds (distance) P-C4' energy: -17.795 flat angles C4'-P-C4' energy: -26.308 flat angles P-C4'-P energy: -18.521 tors. eta vs tors. theta energy: -37.203 Dist. restrs. and SS energy: 3.291 (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: 3 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -484.600692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.600692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.133158 (E_RNA) where: Base-Base interactions energy: -370.943 where: short stacking energy: -132.525 Base-Backbone interact. energy: -0.783 local terms energy: -117.406877 where: bonds (distance) C4'-P energy: -20.897 bonds (distance) P-C4' energy: -25.662 flat angles C4'-P-C4' energy: -21.585 flat angles P-C4'-P energy: -14.047 tors. eta vs tors. theta energy: -35.216 Dist. restrs. and SS energy: 4.532 (S_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: 130 Temperature: 0.900000 Total energy: -604.876572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.876572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.357150 (E_RNA) where: Base-Base interactions energy: -436.947 where: short stacking energy: -171.906 Base-Backbone interact. energy: -0.002 local terms energy: -168.408767 where: bonds (distance) C4'-P energy: -31.369 bonds (distance) P-C4' energy: -30.364 flat angles C4'-P-C4' energy: -33.564 flat angles P-C4'-P energy: -21.598 tors. eta vs tors. theta energy: -51.514 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -600.180757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.180757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.550470 (E_RNA) where: Base-Base interactions energy: -435.099 where: short stacking energy: -173.351 Base-Backbone interact. energy: -0.240 local terms energy: -165.210740 where: bonds (distance) C4'-P energy: -31.786 bonds (distance) P-C4' energy: -22.734 flat angles C4'-P-C4' energy: -34.654 flat angles P-C4'-P energy: -24.390 tors. eta vs tors. theta energy: -51.647 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -601.366371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.366371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.774983 (E_RNA) where: Base-Base interactions energy: -431.217 where: short stacking energy: -165.907 Base-Backbone interact. energy: -0.001 local terms energy: -170.557078 where: bonds (distance) C4'-P energy: -29.396 bonds (distance) P-C4' energy: -30.005 flat angles C4'-P-C4' energy: -35.825 flat angles P-C4'-P energy: -26.030 tors. eta vs tors. theta energy: -49.302 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -556.703307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.703307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.020247 (E_RNA) where: Base-Base interactions energy: -410.037 where: short stacking energy: -148.054 Base-Backbone interact. energy: -0.453 local terms energy: -148.821798 where: bonds (distance) C4'-P energy: -23.938 bonds (distance) P-C4' energy: -32.538 flat angles C4'-P-C4' energy: -26.692 flat angles P-C4'-P energy: -20.468 tors. eta vs tors. theta energy: -45.185 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.291 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -554.683693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.683693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.819786 (E_RNA) where: Base-Base interactions energy: -395.385 where: short stacking energy: -144.695 Base-Backbone interact. energy: -1.012 local terms energy: -158.422840 where: bonds (distance) C4'-P energy: -24.174 bonds (distance) P-C4' energy: -31.042 flat angles C4'-P-C4' energy: -34.589 flat angles P-C4'-P energy: -24.720 tors. eta vs tors. theta energy: -43.897 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -522.646943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.646943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.664103 (E_RNA) where: Base-Base interactions energy: -385.179 where: short stacking energy: -144.208 Base-Backbone interact. energy: -0.570 local terms energy: -137.914770 where: bonds (distance) C4'-P energy: -23.441 bonds (distance) P-C4' energy: -20.467 flat angles C4'-P-C4' energy: -30.279 flat angles P-C4'-P energy: -24.083 tors. eta vs tors. theta energy: -39.644 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -547.219717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.219717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.735903 (E_RNA) where: Base-Base interactions energy: -404.140 where: short stacking energy: -144.725 Base-Backbone interact. energy: -1.334 local terms energy: -142.261610 where: bonds (distance) C4'-P energy: -24.939 bonds (distance) P-C4' energy: -24.508 flat angles C4'-P-C4' energy: -28.871 flat angles P-C4'-P energy: -21.771 tors. eta vs tors. theta energy: -42.173 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -501.660439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.660439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.592649 (E_RNA) where: Base-Base interactions energy: -378.657 where: short stacking energy: -136.751 Base-Backbone interact. energy: 3.686 local terms energy: -128.621629 where: bonds (distance) C4'-P energy: -14.994 bonds (distance) P-C4' energy: -27.500 flat angles C4'-P-C4' energy: -32.094 flat angles P-C4'-P energy: -14.841 tors. eta vs tors. theta energy: -39.193 Dist. restrs. and SS energy: 1.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -470.215132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.215132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.657700 (E_RNA) where: Base-Base interactions energy: -370.402 where: short stacking energy: -133.174 Base-Backbone interact. energy: 0.291 local terms energy: -108.545867 where: bonds (distance) C4'-P energy: -18.690 bonds (distance) P-C4' energy: -18.576 flat angles C4'-P-C4' energy: -18.765 flat angles P-C4'-P energy: -14.992 tors. eta vs tors. theta energy: -37.523 Dist. restrs. and SS energy: 8.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -500.960414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.960414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.930388 (E_RNA) where: Base-Base interactions energy: -373.213 where: short stacking energy: -133.505 Base-Backbone interact. energy: 0.219 local terms energy: -129.936098 where: bonds (distance) C4'-P energy: -22.828 bonds (distance) P-C4' energy: -24.890 flat angles C4'-P-C4' energy: -26.087 flat angles P-C4'-P energy: -19.230 tors. eta vs tors. theta energy: -36.902 Dist. restrs. and SS energy: 1.970 (S_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: 131 Temperature: 0.900000 Total energy: -603.368233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.368233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.766351 (E_RNA) where: Base-Base interactions energy: -438.357 where: short stacking energy: -168.861 Base-Backbone interact. energy: -0.576 local terms energy: -164.833404 where: bonds (distance) C4'-P energy: -27.827 bonds (distance) P-C4' energy: -24.130 flat angles C4'-P-C4' energy: -34.703 flat angles P-C4'-P energy: -28.343 tors. eta vs tors. theta energy: -49.831 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: 1 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -591.279764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.279764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.469492 (E_RNA) where: Base-Base interactions energy: -432.698 where: short stacking energy: -167.730 Base-Backbone interact. energy: -0.082 local terms energy: -158.689270 where: bonds (distance) C4'-P energy: -32.141 bonds (distance) P-C4' energy: -22.092 flat angles C4'-P-C4' energy: -31.001 flat angles P-C4'-P energy: -22.754 tors. eta vs tors. theta energy: -50.701 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -595.073682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.073682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.479977 (E_RNA) where: Base-Base interactions energy: -444.467 where: short stacking energy: -171.817 Base-Backbone interact. energy: 0.906 local terms energy: -151.918590 where: bonds (distance) C4'-P energy: -22.374 bonds (distance) P-C4' energy: -23.055 flat angles C4'-P-C4' energy: -32.618 flat angles P-C4'-P energy: -24.080 tors. eta vs tors. theta energy: -49.791 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -563.567604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.567604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.807118 (E_RNA) where: Base-Base interactions energy: -430.822 where: short stacking energy: -160.441 Base-Backbone interact. energy: 0.575 local terms energy: -133.780126 where: bonds (distance) C4'-P energy: -29.445 bonds (distance) P-C4' energy: -21.372 flat angles C4'-P-C4' energy: -26.708 flat angles P-C4'-P energy: -14.522 tors. eta vs tors. theta energy: -41.734 Dist. restrs. and SS energy: 0.240 (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: 4 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -549.491799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.491799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.012551 (E_RNA) where: Base-Base interactions energy: -418.425 where: short stacking energy: -159.312 Base-Backbone interact. energy: 2.227 local terms energy: -133.814374 where: bonds (distance) C4'-P energy: -17.007 bonds (distance) P-C4' energy: -30.336 flat angles C4'-P-C4' energy: -31.037 flat angles P-C4'-P energy: -15.298 tors. eta vs tors. theta energy: -40.136 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: 6 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -524.861316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.861316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.824940 (E_RNA) where: Base-Base interactions energy: -378.969 where: short stacking energy: -144.283 Base-Backbone interact. energy: 0.706 local terms energy: -147.561590 where: bonds (distance) C4'-P energy: -20.067 bonds (distance) P-C4' energy: -33.839 flat angles C4'-P-C4' energy: -30.147 flat angles P-C4'-P energy: -23.506 tors. eta vs tors. theta energy: -40.004 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -508.769519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.769519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.518939 (E_RNA) where: Base-Base interactions energy: -388.901 where: short stacking energy: -149.468 Base-Backbone interact. energy: 2.706 local terms energy: -123.323946 where: bonds (distance) C4'-P energy: -24.981 bonds (distance) P-C4' energy: -21.001 flat angles C4'-P-C4' energy: -25.519 flat angles P-C4'-P energy: -14.525 tors. eta vs tors. theta energy: -37.297 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: 8, replica: 3 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -481.901832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.901832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.537091 (E_RNA) where: Base-Base interactions energy: -351.789 where: short stacking energy: -126.201 Base-Backbone interact. energy: -0.929 local terms energy: -136.549463 where: bonds (distance) C4'-P energy: -21.593 bonds (distance) P-C4' energy: -28.420 flat angles C4'-P-C4' energy: -25.420 flat angles P-C4'-P energy: -24.061 tors. eta vs tors. theta energy: -37.056 Dist. restrs. and SS energy: 6.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.730 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -503.400409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.400409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.800909 (E_RNA) where: Base-Base interactions energy: -382.910 where: short stacking energy: -138.358 Base-Backbone interact. energy: -0.060 local terms energy: -120.830804 where: bonds (distance) C4'-P energy: -15.658 bonds (distance) P-C4' energy: -21.458 flat angles C4'-P-C4' energy: -25.757 flat angles P-C4'-P energy: -17.814 tors. eta vs tors. theta energy: -40.143 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: 10, replica: 8 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -476.209185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.209185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.107853 (E_RNA) where: Base-Base interactions energy: -361.480 where: short stacking energy: -126.990 Base-Backbone interact. energy: 0.573 local terms energy: -120.201125 where: bonds (distance) C4'-P energy: -26.215 bonds (distance) P-C4' energy: -20.812 flat angles C4'-P-C4' energy: -21.015 flat angles P-C4'-P energy: -16.694 tors. eta vs tors. theta energy: -35.465 Dist. restrs. and SS energy: 4.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -605.118411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.118411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.183025 (E_RNA) where: Base-Base interactions energy: -446.096 where: short stacking energy: -175.859 Base-Backbone interact. energy: -0.007 local terms energy: -159.080966 where: bonds (distance) C4'-P energy: -28.122 bonds (distance) P-C4' energy: -26.504 flat angles C4'-P-C4' energy: -30.037 flat angles P-C4'-P energy: -21.580 tors. eta vs tors. theta energy: -52.838 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -590.291344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.291344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.735430 (E_RNA) where: Base-Base interactions energy: -419.357 where: short stacking energy: -162.388 Base-Backbone interact. energy: -0.003 local terms energy: -171.375692 where: bonds (distance) C4'-P energy: -30.859 bonds (distance) P-C4' energy: -28.134 flat angles C4'-P-C4' energy: -33.258 flat angles P-C4'-P energy: -28.938 tors. eta vs tors. theta energy: -50.186 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: 9 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -597.494459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.494459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.000658 (E_RNA) where: Base-Base interactions energy: -435.473 where: short stacking energy: -172.967 Base-Backbone interact. energy: -0.140 local terms energy: -162.388015 where: bonds (distance) C4'-P energy: -26.097 bonds (distance) P-C4' energy: -30.881 flat angles C4'-P-C4' energy: -31.612 flat angles P-C4'-P energy: -23.657 tors. eta vs tors. theta energy: -50.141 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -575.328374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.328374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.668449 (E_RNA) where: Base-Base interactions energy: -425.654 where: short stacking energy: -162.060 Base-Backbone interact. energy: -0.381 local terms energy: -149.633637 where: bonds (distance) C4'-P energy: -28.786 bonds (distance) P-C4' energy: -24.646 flat angles C4'-P-C4' energy: -28.297 flat angles P-C4'-P energy: -20.867 tors. eta vs tors. theta energy: -47.038 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: 5, replica: 6 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -536.374996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.374996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.604190 (E_RNA) where: Base-Base interactions energy: -401.279 where: short stacking energy: -147.019 Base-Backbone interact. energy: -0.823 local terms energy: -134.503031 where: bonds (distance) C4'-P energy: -21.376 bonds (distance) P-C4' energy: -28.468 flat angles C4'-P-C4' energy: -26.020 flat angles P-C4'-P energy: -22.119 tors. eta vs tors. theta energy: -36.521 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: 132 Temperature: 1.150000 Total energy: -542.210876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.210876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.297279 (E_RNA) where: Base-Base interactions energy: -396.048 where: short stacking energy: -149.707 Base-Backbone interact. energy: -1.170 local terms energy: -146.079796 where: bonds (distance) C4'-P energy: -23.238 bonds (distance) P-C4' energy: -27.863 flat angles C4'-P-C4' energy: -30.952 flat angles P-C4'-P energy: -23.868 tors. eta vs tors. theta energy: -40.159 Dist. restrs. and SS energy: 1.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -487.770443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.770443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.543381 (E_RNA) where: Base-Base interactions energy: -376.195 where: short stacking energy: -139.527 Base-Backbone interact. energy: 2.120 local terms energy: -115.858261 where: bonds (distance) C4'-P energy: -14.676 bonds (distance) P-C4' energy: -18.946 flat angles C4'-P-C4' energy: -28.580 flat angles P-C4'-P energy: -17.601 tors. eta vs tors. theta energy: -36.055 Dist. restrs. and SS energy: 1.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.390 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -515.845565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.845565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.443978 (E_RNA) where: Base-Base interactions energy: -381.365 where: short stacking energy: -143.210 Base-Backbone interact. energy: 1.461 local terms energy: -136.540572 where: bonds (distance) C4'-P energy: -20.408 bonds (distance) P-C4' energy: -22.894 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -18.689 tors. eta vs tors. theta energy: -41.509 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -497.080393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.080393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.401055 (E_RNA) where: Base-Base interactions energy: -375.957 where: short stacking energy: -135.068 Base-Backbone interact. energy: -0.562 local terms energy: -120.882902 where: bonds (distance) C4'-P energy: -18.140 bonds (distance) P-C4' energy: -19.633 flat angles C4'-P-C4' energy: -26.554 flat angles P-C4'-P energy: -22.012 tors. eta vs tors. theta energy: -34.544 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -492.542137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.542137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.642428 (E_RNA) where: Base-Base interactions energy: -359.667 where: short stacking energy: -128.619 Base-Backbone interact. energy: -1.869 local terms energy: -134.106567 where: bonds (distance) C4'-P energy: -25.093 bonds (distance) P-C4' energy: -26.502 flat angles C4'-P-C4' energy: -28.442 flat angles P-C4'-P energy: -18.658 tors. eta vs tors. theta energy: -35.411 Dist. restrs. and SS energy: 3.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -607.445130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.445130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.835706 (E_RNA) where: Base-Base interactions energy: -435.504 where: short stacking energy: -170.392 Base-Backbone interact. energy: -0.001 local terms energy: -172.331553 where: bonds (distance) C4'-P energy: -31.471 bonds (distance) P-C4' energy: -30.787 flat angles C4'-P-C4' energy: -36.668 flat angles P-C4'-P energy: -24.164 tors. eta vs tors. theta energy: -49.241 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -600.302009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.302009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.600834 (E_RNA) where: Base-Base interactions energy: -437.626 where: short stacking energy: -168.706 Base-Backbone interact. energy: -0.004 local terms energy: -162.971118 where: bonds (distance) C4'-P energy: -20.174 bonds (distance) P-C4' energy: -32.115 flat angles C4'-P-C4' energy: -32.460 flat angles P-C4'-P energy: -26.189 tors. eta vs tors. theta energy: -52.033 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: 7 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -588.264920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.264920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.455272 (E_RNA) where: Base-Base interactions energy: -432.259 where: short stacking energy: -164.798 Base-Backbone interact. energy: -0.150 local terms energy: -156.046490 where: bonds (distance) C4'-P energy: -25.427 bonds (distance) P-C4' energy: -30.262 flat angles C4'-P-C4' energy: -30.848 flat angles P-C4'-P energy: -19.713 tors. eta vs tors. theta energy: -49.796 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: 6 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -548.813781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.813781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.654302 (E_RNA) where: Base-Base interactions energy: -403.018 where: short stacking energy: -149.402 Base-Backbone interact. energy: 3.006 local terms energy: -149.641574 where: bonds (distance) C4'-P energy: -23.402 bonds (distance) P-C4' energy: -29.669 flat angles C4'-P-C4' energy: -32.279 flat angles P-C4'-P energy: -23.431 tors. eta vs tors. theta energy: -40.860 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: 5, replica: 5 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -565.549275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.549275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.616006 (E_RNA) where: Base-Base interactions energy: -414.038 where: short stacking energy: -148.056 Base-Backbone interact. energy: -0.172 local terms energy: -151.405335 where: bonds (distance) C4'-P energy: -23.647 bonds (distance) P-C4' energy: -28.670 flat angles C4'-P-C4' energy: -34.974 flat angles P-C4'-P energy: -18.270 tors. eta vs tors. theta energy: -45.845 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: 4 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -535.563197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.563197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.253979 (E_RNA) where: Base-Base interactions energy: -406.661 where: short stacking energy: -148.743 Base-Backbone interact. energy: 0.257 local terms energy: -129.850042 where: bonds (distance) C4'-P energy: -28.046 bonds (distance) P-C4' energy: -19.839 flat angles C4'-P-C4' energy: -23.573 flat angles P-C4'-P energy: -18.738 tors. eta vs tors. theta energy: -39.654 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: 7, replica: 3 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -500.029587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.029587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.800623 (E_RNA) where: Base-Base interactions energy: -374.574 where: short stacking energy: -128.293 Base-Backbone interact. energy: 1.661 local terms energy: -127.887446 where: bonds (distance) C4'-P energy: -28.861 bonds (distance) P-C4' energy: -21.858 flat angles C4'-P-C4' energy: -23.915 flat angles P-C4'-P energy: -21.151 tors. eta vs tors. theta energy: -32.102 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -502.229190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.229190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.134106 (E_RNA) where: Base-Base interactions energy: -362.300 where: short stacking energy: -139.527 Base-Backbone interact. energy: -0.113 local terms energy: -141.720791 where: bonds (distance) C4'-P energy: -28.385 bonds (distance) P-C4' energy: -34.639 flat angles C4'-P-C4' energy: -21.423 flat angles P-C4'-P energy: -20.414 tors. eta vs tors. theta energy: -36.860 Dist. restrs. and SS energy: 1.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -513.853239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.853239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.033274 (E_RNA) where: Base-Base interactions energy: -386.875 where: short stacking energy: -144.194 Base-Backbone interact. energy: 1.174 local terms energy: -129.332371 where: bonds (distance) C4'-P energy: -16.183 bonds (distance) P-C4' energy: -27.771 flat angles C4'-P-C4' energy: -26.706 flat angles P-C4'-P energy: -19.023 tors. eta vs tors. theta energy: -39.651 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: 10, replica: 8 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -502.084422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.084422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.922520 (E_RNA) where: Base-Base interactions energy: -376.130 where: short stacking energy: -147.159 Base-Backbone interact. energy: 5.579 local terms energy: -135.371681 where: bonds (distance) C4'-P energy: -19.535 bonds (distance) P-C4' energy: -26.920 flat angles C4'-P-C4' energy: -29.989 flat angles P-C4'-P energy: -19.975 tors. eta vs tors. theta energy: -38.952 Dist. restrs. and SS energy: 3.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -607.346980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.346980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.944827 (E_RNA) where: Base-Base interactions energy: -432.590 where: short stacking energy: -166.375 Base-Backbone interact. energy: -0.004 local terms energy: -175.351159 where: bonds (distance) C4'-P energy: -33.501 bonds (distance) P-C4' energy: -27.822 flat angles C4'-P-C4' energy: -35.187 flat angles P-C4'-P energy: -26.384 tors. eta vs tors. theta energy: -52.457 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -601.367034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.367034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.687846 (E_RNA) where: Base-Base interactions energy: -437.731 where: short stacking energy: -170.193 Base-Backbone interact. energy: -0.000 local terms energy: -163.955992 where: bonds (distance) C4'-P energy: -30.373 bonds (distance) P-C4' energy: -24.183 flat angles C4'-P-C4' energy: -33.086 flat angles P-C4'-P energy: -23.823 tors. eta vs tors. theta energy: -52.490 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: 134 Temperature: 1.000000 Total energy: -596.244551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.244551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.292339 (E_RNA) where: Base-Base interactions energy: -432.037 where: short stacking energy: -161.290 Base-Backbone interact. energy: -0.001 local terms energy: -164.255157 where: bonds (distance) C4'-P energy: -28.247 bonds (distance) P-C4' energy: -29.519 flat angles C4'-P-C4' energy: -30.384 flat angles P-C4'-P energy: -27.079 tors. eta vs tors. theta energy: -49.026 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -547.495208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.495208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.677266 (E_RNA) where: Base-Base interactions energy: -407.959 where: short stacking energy: -149.522 Base-Backbone interact. energy: -0.462 local terms energy: -140.256920 where: bonds (distance) C4'-P energy: -19.512 bonds (distance) P-C4' energy: -28.993 flat angles C4'-P-C4' energy: -31.637 flat angles P-C4'-P energy: -20.502 tors. eta vs tors. theta energy: -39.614 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: 5, replica: 4 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -528.356877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.356877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.769802 (E_RNA) where: Base-Base interactions energy: -393.569 where: short stacking energy: -139.423 Base-Backbone interact. energy: -0.228 local terms energy: -134.973260 where: bonds (distance) C4'-P energy: -24.243 bonds (distance) P-C4' energy: -30.738 flat angles C4'-P-C4' energy: -22.977 flat angles P-C4'-P energy: -18.339 tors. eta vs tors. theta energy: -38.677 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: 134 Temperature: 1.150000 Total energy: -560.352301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.352301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.650521 (E_RNA) where: Base-Base interactions energy: -415.978 where: short stacking energy: -153.726 Base-Backbone interact. energy: -0.355 local terms energy: -144.844412 where: bonds (distance) C4'-P energy: -25.613 bonds (distance) P-C4' energy: -23.440 flat angles C4'-P-C4' energy: -30.884 flat angles P-C4'-P energy: -21.719 tors. eta vs tors. theta energy: -43.189 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.527 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -503.073083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.073083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.846505 (E_RNA) where: Base-Base interactions energy: -359.996 where: short stacking energy: -128.960 Base-Backbone interact. energy: -0.169 local terms energy: -143.682086 where: bonds (distance) C4'-P energy: -25.476 bonds (distance) P-C4' energy: -27.792 flat angles C4'-P-C4' energy: -29.839 flat angles P-C4'-P energy: -21.521 tors. eta vs tors. theta energy: -39.053 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -494.613339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.613339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.025002 (E_RNA) where: Base-Base interactions energy: -381.365 where: short stacking energy: -142.579 Base-Backbone interact. energy: 0.676 local terms energy: -118.167110 where: bonds (distance) C4'-P energy: -20.654 bonds (distance) P-C4' energy: -23.800 flat angles C4'-P-C4' energy: -24.720 flat angles P-C4'-P energy: -14.133 tors. eta vs tors. theta energy: -34.860 Dist. restrs. and SS energy: 1.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.831 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -488.323138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.323138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.253665 (E_RNA) where: Base-Base interactions energy: -378.152 where: short stacking energy: -137.443 Base-Backbone interact. energy: 0.145 local terms energy: -115.247253 where: bonds (distance) C4'-P energy: -16.292 bonds (distance) P-C4' energy: -20.688 flat angles C4'-P-C4' energy: -22.674 flat angles P-C4'-P energy: -19.095 tors. eta vs tors. theta energy: -36.498 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: 10, replica: 2 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -491.659308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.659308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.159388 (E_RNA) where: Base-Base interactions energy: -363.344 where: short stacking energy: -134.838 Base-Backbone interact. energy: -1.309 local terms energy: -130.505563 where: bonds (distance) C4'-P energy: -17.997 bonds (distance) P-C4' energy: -31.452 flat angles C4'-P-C4' energy: -23.329 flat angles P-C4'-P energy: -18.895 tors. eta vs tors. theta energy: -38.832 Dist. restrs. and SS energy: 3.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -606.646751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.646751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.808116 (E_RNA) where: Base-Base interactions energy: -438.048 where: short stacking energy: -168.085 Base-Backbone interact. energy: -0.760 local terms energy: -168.000117 where: bonds (distance) C4'-P energy: -26.206 bonds (distance) P-C4' energy: -31.466 flat angles C4'-P-C4' energy: -30.960 flat angles P-C4'-P energy: -28.598 tors. eta vs tors. theta energy: -50.770 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -595.051678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.051678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.276149 (E_RNA) where: Base-Base interactions energy: -438.773 where: short stacking energy: -167.106 Base-Backbone interact. energy: -0.001 local terms energy: -156.502592 where: bonds (distance) C4'-P energy: -25.946 bonds (distance) P-C4' energy: -28.307 flat angles C4'-P-C4' energy: -30.799 flat angles P-C4'-P energy: -22.286 tors. eta vs tors. theta energy: -49.165 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -585.713836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.713836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.157301 (E_RNA) where: Base-Base interactions energy: -424.910 where: short stacking energy: -164.499 Base-Backbone interact. energy: -0.041 local terms energy: -161.206676 where: bonds (distance) C4'-P energy: -22.660 bonds (distance) P-C4' energy: -33.763 flat angles C4'-P-C4' energy: -31.851 flat angles P-C4'-P energy: -24.685 tors. eta vs tors. theta energy: -48.247 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: 4, replica: 4 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -556.747895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.747895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.080061 (E_RNA) where: Base-Base interactions energy: -424.005 where: short stacking energy: -153.394 Base-Backbone interact. energy: 2.180 local terms energy: -135.255405 where: bonds (distance) C4'-P energy: -20.297 bonds (distance) P-C4' energy: -29.138 flat angles C4'-P-C4' energy: -29.422 flat angles P-C4'-P energy: -20.980 tors. eta vs tors. theta energy: -35.418 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -539.854931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.854931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.264801 (E_RNA) where: Base-Base interactions energy: -406.568 where: short stacking energy: -155.264 Base-Backbone interact. energy: 0.115 local terms energy: -133.812073 where: bonds (distance) C4'-P energy: -21.881 bonds (distance) P-C4' energy: -21.844 flat angles C4'-P-C4' energy: -30.612 flat angles P-C4'-P energy: -20.125 tors. eta vs tors. theta energy: -39.351 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: 5 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -543.362687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.362687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.551295 (E_RNA) where: Base-Base interactions energy: -395.896 where: short stacking energy: -148.541 Base-Backbone interact. energy: -0.685 local terms energy: -148.358251 where: bonds (distance) C4'-P energy: -21.249 bonds (distance) P-C4' energy: -27.211 flat angles C4'-P-C4' energy: -32.683 flat angles P-C4'-P energy: -24.701 tors. eta vs tors. theta energy: -42.514 Dist. restrs. and SS energy: 1.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.388 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -507.049571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.049571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.776063 (E_RNA) where: Base-Base interactions energy: -380.682 where: short stacking energy: -146.868 Base-Backbone interact. energy: -0.470 local terms energy: -129.623802 where: bonds (distance) C4'-P energy: -25.021 bonds (distance) P-C4' energy: -16.795 flat angles C4'-P-C4' energy: -25.994 flat angles P-C4'-P energy: -21.772 tors. eta vs tors. theta energy: -40.041 Dist. restrs. and SS energy: 3.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -511.514584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.514584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.602688 (E_RNA) where: Base-Base interactions energy: -378.591 where: short stacking energy: -134.290 Base-Backbone interact. energy: -0.517 local terms energy: -135.494895 where: bonds (distance) C4'-P energy: -15.454 bonds (distance) P-C4' energy: -22.081 flat angles C4'-P-C4' energy: -33.601 flat angles P-C4'-P energy: -23.738 tors. eta vs tors. theta energy: -40.620 Dist. restrs. and SS energy: 3.088 (S_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: 135 Temperature: 1.300000 Total energy: -483.543354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.543354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.057113 (E_RNA) where: Base-Base interactions energy: -366.320 where: short stacking energy: -134.370 Base-Backbone interact. energy: -0.048 local terms energy: -122.689078 where: bonds (distance) C4'-P energy: -23.068 bonds (distance) P-C4' energy: -17.937 flat angles C4'-P-C4' energy: -28.311 flat angles P-C4'-P energy: -18.145 tors. eta vs tors. theta energy: -35.228 Dist. restrs. and SS energy: 5.514 (S_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: 135 Temperature: 1.350000 Total energy: -500.621321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.621321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.354293 (E_RNA) where: Base-Base interactions energy: -389.887 where: short stacking energy: -146.103 Base-Backbone interact. energy: 6.790 local terms energy: -121.666868 where: bonds (distance) C4'-P energy: -21.707 bonds (distance) P-C4' energy: -19.044 flat angles C4'-P-C4' energy: -26.720 flat angles P-C4'-P energy: -14.498 tors. eta vs tors. theta energy: -39.697 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.410 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -604.457215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.457215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.546210 (E_RNA) where: Base-Base interactions energy: -436.763 where: short stacking energy: -169.715 Base-Backbone interact. energy: -0.000 local terms energy: -168.286658 where: bonds (distance) C4'-P energy: -27.034 bonds (distance) P-C4' energy: -30.539 flat angles C4'-P-C4' energy: -33.017 flat angles P-C4'-P energy: -26.384 tors. eta vs tors. theta energy: -51.313 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.504 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -604.945533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.945533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.152512 (E_RNA) where: Base-Base interactions energy: -443.692 where: short stacking energy: -171.581 Base-Backbone interact. energy: -0.006 local terms energy: -161.454724 where: bonds (distance) C4'-P energy: -25.917 bonds (distance) P-C4' energy: -26.183 flat angles C4'-P-C4' energy: -33.238 flat angles P-C4'-P energy: -25.317 tors. eta vs tors. theta energy: -50.800 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: 1 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -590.400845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.400845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.552530 (E_RNA) where: Base-Base interactions energy: -439.607 where: short stacking energy: -167.902 Base-Backbone interact. energy: -0.001 local terms energy: -150.945430 where: bonds (distance) C4'-P energy: -25.294 bonds (distance) P-C4' energy: -23.932 flat angles C4'-P-C4' energy: -30.910 flat angles P-C4'-P energy: -22.336 tors. eta vs tors. theta energy: -48.473 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: 136 Temperature: 1.050000 Total energy: -550.113006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.113006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.818348 (E_RNA) where: Base-Base interactions energy: -408.053 where: short stacking energy: -148.749 Base-Backbone interact. energy: 2.002 local terms energy: -144.766715 where: bonds (distance) C4'-P energy: -21.936 bonds (distance) P-C4' energy: -32.899 flat angles C4'-P-C4' energy: -31.504 flat angles P-C4'-P energy: -22.929 tors. eta vs tors. theta energy: -35.498 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: 5, replica: 5 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -564.135986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.135986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.345072 (E_RNA) where: Base-Base interactions energy: -417.236 where: short stacking energy: -159.517 Base-Backbone interact. energy: -0.738 local terms energy: -147.510159 where: bonds (distance) C4'-P energy: -27.329 bonds (distance) P-C4' energy: -22.552 flat angles C4'-P-C4' energy: -30.960 flat angles P-C4'-P energy: -21.826 tors. eta vs tors. theta energy: -44.842 Dist. restrs. and SS energy: 1.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -524.715055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.715055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.126660 (E_RNA) where: Base-Base interactions energy: -388.746 where: short stacking energy: -146.617 Base-Backbone interact. energy: 0.250 local terms energy: -137.631352 where: bonds (distance) C4'-P energy: -27.669 bonds (distance) P-C4' energy: -22.273 flat angles C4'-P-C4' energy: -26.999 flat angles P-C4'-P energy: -20.158 tors. eta vs tors. theta energy: -40.532 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: 7, replica: 10 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -522.530146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.530146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.111930 (E_RNA) where: Base-Base interactions energy: -392.271 where: short stacking energy: -143.290 Base-Backbone interact. energy: -0.176 local terms energy: -134.664396 where: bonds (distance) C4'-P energy: -24.860 bonds (distance) P-C4' energy: -26.265 flat angles C4'-P-C4' energy: -26.847 flat angles P-C4'-P energy: -19.189 tors. eta vs tors. theta energy: -37.503 Dist. restrs. and SS energy: 4.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -507.817819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.817819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.702348 (E_RNA) where: Base-Base interactions energy: -382.868 where: short stacking energy: -141.005 Base-Backbone interact. energy: -0.230 local terms energy: -130.604896 where: bonds (distance) C4'-P energy: -25.427 bonds (distance) P-C4' energy: -21.211 flat angles C4'-P-C4' energy: -25.870 flat angles P-C4'-P energy: -20.631 tors. eta vs tors. theta energy: -37.465 Dist. restrs. and SS energy: 5.885 (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: 2 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -511.434600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.434600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.320758 (E_RNA) where: Base-Base interactions energy: -388.849 where: short stacking energy: -144.313 Base-Backbone interact. energy: -0.244 local terms energy: -123.967822 where: bonds (distance) C4'-P energy: -23.990 bonds (distance) P-C4' energy: -23.736 flat angles C4'-P-C4' energy: -25.871 flat angles P-C4'-P energy: -11.318 tors. eta vs tors. theta energy: -39.053 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.740 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -469.421010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.421010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.505972 (E_RNA) where: Base-Base interactions energy: -359.636 where: short stacking energy: -136.223 Base-Backbone interact. energy: 0.911 local terms energy: -117.298161 where: bonds (distance) C4'-P energy: -28.110 bonds (distance) P-C4' energy: -20.774 flat angles C4'-P-C4' energy: -23.289 flat angles P-C4'-P energy: -9.157 tors. eta vs tors. theta energy: -35.969 Dist. restrs. and SS energy: 5.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.517 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -608.753161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.753161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.890635 (E_RNA) where: Base-Base interactions energy: -446.324 where: short stacking energy: -171.494 Base-Backbone interact. energy: -0.004 local terms energy: -162.562999 where: bonds (distance) C4'-P energy: -27.838 bonds (distance) P-C4' energy: -26.027 flat angles C4'-P-C4' energy: -33.928 flat angles P-C4'-P energy: -24.326 tors. eta vs tors. theta energy: -50.443 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -603.911933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.911933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.042265 (E_RNA) where: Base-Base interactions energy: -435.669 where: short stacking energy: -171.517 Base-Backbone interact. energy: -0.001 local terms energy: -168.372873 where: bonds (distance) C4'-P energy: -28.613 bonds (distance) P-C4' energy: -29.133 flat angles C4'-P-C4' energy: -35.393 flat angles P-C4'-P energy: -25.061 tors. eta vs tors. theta energy: -50.174 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -584.051283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.051283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.100691 (E_RNA) where: Base-Base interactions energy: -436.223 where: short stacking energy: -165.377 Base-Backbone interact. energy: -0.002 local terms energy: -147.875807 where: bonds (distance) C4'-P energy: -23.237 bonds (distance) P-C4' energy: -26.425 flat angles C4'-P-C4' energy: -27.687 flat angles P-C4'-P energy: -22.562 tors. eta vs tors. theta energy: -47.964 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -568.221062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.221062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.807766 (E_RNA) where: Base-Base interactions energy: -422.387 where: short stacking energy: -157.211 Base-Backbone interact. energy: -0.211 local terms energy: -146.675486 where: bonds (distance) C4'-P energy: -23.029 bonds (distance) P-C4' energy: -26.156 flat angles C4'-P-C4' energy: -32.498 flat angles P-C4'-P energy: -18.943 tors. eta vs tors. theta energy: -46.048 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.466 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -537.452315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.452315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.915717 (E_RNA) where: Base-Base interactions energy: -402.946 where: short stacking energy: -148.034 Base-Backbone interact. energy: -0.600 local terms energy: -134.370138 where: bonds (distance) C4'-P energy: -21.156 bonds (distance) P-C4' energy: -18.991 flat angles C4'-P-C4' energy: -36.387 flat angles P-C4'-P energy: -19.258 tors. eta vs tors. theta energy: -38.579 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: 10 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -522.496861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.496861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.974063 (E_RNA) where: Base-Base interactions energy: -392.148 where: short stacking energy: -149.502 Base-Backbone interact. energy: -0.825 local terms energy: -130.001369 where: bonds (distance) C4'-P energy: -19.834 bonds (distance) P-C4' energy: -27.895 flat angles C4'-P-C4' energy: -21.879 flat angles P-C4'-P energy: -19.716 tors. eta vs tors. theta energy: -40.678 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: 6 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -537.966482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.966482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.544547 (E_RNA) where: Base-Base interactions energy: -400.099 where: short stacking energy: -145.469 Base-Backbone interact. energy: 1.500 local terms energy: -139.945831 where: bonds (distance) C4'-P energy: -29.632 bonds (distance) P-C4' energy: -24.033 flat angles C4'-P-C4' energy: -28.175 flat angles P-C4'-P energy: -20.958 tors. eta vs tors. theta energy: -37.148 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -508.196786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.196786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.783282 (E_RNA) where: Base-Base interactions energy: -375.354 where: short stacking energy: -140.310 Base-Backbone interact. energy: 2.258 local terms energy: -137.096489 where: bonds (distance) C4'-P energy: -20.140 bonds (distance) P-C4' energy: -30.784 flat angles C4'-P-C4' energy: -29.384 flat angles P-C4'-P energy: -20.042 tors. eta vs tors. theta energy: -36.748 Dist. restrs. and SS energy: 1.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.410 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -485.480857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.480857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.384500 (E_RNA) where: Base-Base interactions energy: -360.917 where: short stacking energy: -123.830 Base-Backbone interact. energy: -0.031 local terms energy: -127.435795 where: bonds (distance) C4'-P energy: -17.798 bonds (distance) P-C4' energy: -30.100 flat angles C4'-P-C4' energy: -19.389 flat angles P-C4'-P energy: -24.690 tors. eta vs tors. theta energy: -35.460 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: 10, replica: 3 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -481.887819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.887819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.221800 (E_RNA) where: Base-Base interactions energy: -365.283 where: short stacking energy: -133.673 Base-Backbone interact. energy: 2.719 local terms energy: -127.233633 where: bonds (distance) C4'-P energy: -23.266 bonds (distance) P-C4' energy: -21.885 flat angles C4'-P-C4' energy: -26.975 flat angles P-C4'-P energy: -13.062 tors. eta vs tors. theta energy: -42.046 Dist. restrs. and SS energy: 5.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.576 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -615.311062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.311062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.429150 (E_RNA) where: Base-Base interactions energy: -446.327 where: short stacking energy: -174.824 Base-Backbone interact. energy: -0.001 local terms energy: -169.101373 where: bonds (distance) C4'-P energy: -31.413 bonds (distance) P-C4' energy: -28.861 flat angles C4'-P-C4' energy: -32.332 flat angles P-C4'-P energy: -25.233 tors. eta vs tors. theta energy: -51.263 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -596.299863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.299863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.352368 (E_RNA) where: Base-Base interactions energy: -440.775 where: short stacking energy: -173.224 Base-Backbone interact. energy: -0.377 local terms energy: -155.200998 where: bonds (distance) C4'-P energy: -28.206 bonds (distance) P-C4' energy: -24.336 flat angles C4'-P-C4' energy: -30.509 flat angles P-C4'-P energy: -20.098 tors. eta vs tors. theta energy: -52.051 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -581.558368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.558368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.030193 (E_RNA) where: Base-Base interactions energy: -423.072 where: short stacking energy: -168.727 Base-Backbone interact. energy: -0.045 local terms energy: -158.914095 where: bonds (distance) C4'-P energy: -30.569 bonds (distance) P-C4' energy: -24.326 flat angles C4'-P-C4' energy: -29.427 flat angles P-C4'-P energy: -23.792 tors. eta vs tors. theta energy: -50.801 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -565.604874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.604874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.024778 (E_RNA) where: Base-Base interactions energy: -407.652 where: short stacking energy: -159.601 Base-Backbone interact. energy: 0.003 local terms energy: -160.337987 where: bonds (distance) C4'-P energy: -32.980 bonds (distance) P-C4' energy: -25.226 flat angles C4'-P-C4' energy: -34.278 flat angles P-C4'-P energy: -23.518 tors. eta vs tors. theta energy: -44.335 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.962 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -535.044766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.044766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.595887 (E_RNA) where: Base-Base interactions energy: -396.325 where: short stacking energy: -146.270 Base-Backbone interact. energy: -1.113 local terms energy: -139.157709 where: bonds (distance) C4'-P energy: -27.076 bonds (distance) P-C4' energy: -18.910 flat angles C4'-P-C4' energy: -31.747 flat angles P-C4'-P energy: -22.353 tors. eta vs tors. theta energy: -39.070 Dist. restrs. and SS energy: 1.551 (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: 4 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -538.341412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.341412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.367324 (E_RNA) where: Base-Base interactions energy: -392.962 where: short stacking energy: -157.369 Base-Backbone interact. energy: 2.571 local terms energy: -148.976719 where: bonds (distance) C4'-P energy: -28.144 bonds (distance) P-C4' energy: -23.387 flat angles C4'-P-C4' energy: -31.255 flat angles P-C4'-P energy: -23.582 tors. eta vs tors. theta energy: -42.609 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -528.888744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.888744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.808969 (E_RNA) where: Base-Base interactions energy: -401.749 where: short stacking energy: -150.956 Base-Backbone interact. energy: -0.122 local terms energy: -127.937918 where: bonds (distance) C4'-P energy: -22.766 bonds (distance) P-C4' energy: -15.321 flat angles C4'-P-C4' energy: -30.405 flat angles P-C4'-P energy: -21.622 tors. eta vs tors. theta energy: -37.825 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -512.302077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.302077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.540235 (E_RNA) where: Base-Base interactions energy: -381.596 where: short stacking energy: -143.836 Base-Backbone interact. energy: 0.104 local terms energy: -134.047898 where: bonds (distance) C4'-P energy: -21.522 bonds (distance) P-C4' energy: -25.222 flat angles C4'-P-C4' energy: -30.041 flat angles P-C4'-P energy: -21.552 tors. eta vs tors. theta energy: -35.711 Dist. restrs. and SS energy: 3.238 (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: 8 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -501.230802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.230802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.907583 (E_RNA) where: Base-Base interactions energy: -360.611 where: short stacking energy: -136.040 Base-Backbone interact. energy: -0.526 local terms energy: -142.770059 where: bonds (distance) C4'-P energy: -29.717 bonds (distance) P-C4' energy: -26.267 flat angles C4'-P-C4' energy: -26.718 flat angles P-C4'-P energy: -22.448 tors. eta vs tors. theta energy: -37.620 Dist. restrs. and SS energy: 2.677 (S_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: 138 Temperature: 1.350000 Total energy: -452.801734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.801734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.176662 (E_RNA) where: Base-Base interactions energy: -325.628 where: short stacking energy: -112.809 Base-Backbone interact. energy: -2.150 local terms energy: -129.749693 where: bonds (distance) C4'-P energy: -27.828 bonds (distance) P-C4' energy: -26.548 flat angles C4'-P-C4' energy: -22.227 flat angles P-C4'-P energy: -18.014 tors. eta vs tors. theta energy: -35.132 Dist. restrs. and SS energy: 4.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.351 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -604.866785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.866785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.151817 (E_RNA) where: Base-Base interactions energy: -434.070 where: short stacking energy: -165.643 Base-Backbone interact. energy: -0.211 local terms energy: -170.871295 where: bonds (distance) C4'-P energy: -31.617 bonds (distance) P-C4' energy: -32.384 flat angles C4'-P-C4' energy: -33.724 flat angles P-C4'-P energy: -21.315 tors. eta vs tors. theta energy: -51.832 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: 1 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -606.321511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.321511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.406551 (E_RNA) where: Base-Base interactions energy: -441.961 where: short stacking energy: -174.676 Base-Backbone interact. energy: -0.162 local terms energy: -164.283948 where: bonds (distance) C4'-P energy: -32.068 bonds (distance) P-C4' energy: -29.953 flat angles C4'-P-C4' energy: -32.659 flat angles P-C4'-P energy: -17.472 tors. eta vs tors. theta energy: -52.132 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: 9 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -597.408866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.408866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.775615 (E_RNA) where: Base-Base interactions energy: -429.046 where: short stacking energy: -163.860 Base-Backbone interact. energy: -0.019 local terms energy: -168.711133 where: bonds (distance) C4'-P energy: -29.592 bonds (distance) P-C4' energy: -33.362 flat angles C4'-P-C4' energy: -30.630 flat angles P-C4'-P energy: -24.878 tors. eta vs tors. theta energy: -50.249 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -573.881870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.881870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.323095 (E_RNA) where: Base-Base interactions energy: -419.772 where: short stacking energy: -163.456 Base-Backbone interact. energy: -1.199 local terms energy: -153.735181 where: bonds (distance) C4'-P energy: -25.056 bonds (distance) P-C4' energy: -28.897 flat angles C4'-P-C4' energy: -30.972 flat angles P-C4'-P energy: -24.408 tors. eta vs tors. theta energy: -44.402 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.383 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -532.037430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.037430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.454750 (E_RNA) where: Base-Base interactions energy: -389.715 where: short stacking energy: -147.215 Base-Backbone interact. energy: 0.787 local terms energy: -143.527438 where: bonds (distance) C4'-P energy: -23.598 bonds (distance) P-C4' energy: -30.374 flat angles C4'-P-C4' energy: -28.462 flat angles P-C4'-P energy: -21.061 tors. eta vs tors. theta energy: -40.032 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: 4 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -526.285426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.285426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.088189 (E_RNA) where: Base-Base interactions energy: -383.792 where: short stacking energy: -143.571 Base-Backbone interact. energy: -1.399 local terms energy: -141.897776 where: bonds (distance) C4'-P energy: -26.044 bonds (distance) P-C4' energy: -24.633 flat angles C4'-P-C4' energy: -27.621 flat angles P-C4'-P energy: -21.216 tors. eta vs tors. theta energy: -42.383 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: 7, replica: 6 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -512.724499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.724499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.579687 (E_RNA) where: Base-Base interactions energy: -379.431 where: short stacking energy: -142.214 Base-Backbone interact. energy: 2.926 local terms energy: -138.075193 where: bonds (distance) C4'-P energy: -17.914 bonds (distance) P-C4' energy: -27.941 flat angles C4'-P-C4' energy: -28.183 flat angles P-C4'-P energy: -22.149 tors. eta vs tors. theta energy: -41.887 Dist. restrs. and SS energy: 1.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -501.561992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.561992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.867519 (E_RNA) where: Base-Base interactions energy: -368.688 where: short stacking energy: -134.692 Base-Backbone interact. energy: -0.200 local terms energy: -137.980201 where: bonds (distance) C4'-P energy: -22.080 bonds (distance) P-C4' energy: -27.570 flat angles C4'-P-C4' energy: -27.558 flat angles P-C4'-P energy: -21.107 tors. eta vs tors. theta energy: -39.665 Dist. restrs. and SS energy: 5.306 (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: 2 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -495.861763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.861763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.462825 (E_RNA) where: Base-Base interactions energy: -375.858 where: short stacking energy: -137.361 Base-Backbone interact. energy: 4.421 local terms energy: -126.025532 where: bonds (distance) C4'-P energy: -23.990 bonds (distance) P-C4' energy: -22.565 flat angles C4'-P-C4' energy: -27.168 flat angles P-C4'-P energy: -15.943 tors. eta vs tors. theta energy: -36.359 Dist. restrs. and SS energy: 1.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -489.095899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.095899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.737461 (E_RNA) where: Base-Base interactions energy: -359.188 where: short stacking energy: -131.723 Base-Backbone interact. energy: -0.604 local terms energy: -131.946075 where: bonds (distance) C4'-P energy: -22.032 bonds (distance) P-C4' energy: -23.413 flat angles C4'-P-C4' energy: -30.978 flat angles P-C4'-P energy: -18.638 tors. eta vs tors. theta energy: -36.885 Dist. restrs. and SS energy: 2.642 (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: 140 Temperature: 0.900000 Total energy: -605.709690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.709690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.943726 (E_RNA) where: Base-Base interactions energy: -447.500 where: short stacking energy: -175.091 Base-Backbone interact. energy: -0.002 local terms energy: -158.441871 where: bonds (distance) C4'-P energy: -27.795 bonds (distance) P-C4' energy: -24.644 flat angles C4'-P-C4' energy: -31.201 flat angles P-C4'-P energy: -23.110 tors. eta vs tors. theta energy: -51.691 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: 1 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -605.931894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.931894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.025763 (E_RNA) where: Base-Base interactions energy: -445.746 where: short stacking energy: -171.967 Base-Backbone interact. energy: -0.002 local terms energy: -160.278048 where: bonds (distance) C4'-P energy: -29.387 bonds (distance) P-C4' energy: -26.034 flat angles C4'-P-C4' energy: -31.672 flat angles P-C4'-P energy: -24.708 tors. eta vs tors. theta energy: -48.477 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -575.383183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.383183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.655752 (E_RNA) where: Base-Base interactions energy: -420.351 where: short stacking energy: -158.358 Base-Backbone interact. energy: -0.788 local terms energy: -154.517227 where: bonds (distance) C4'-P energy: -30.203 bonds (distance) P-C4' energy: -27.933 flat angles C4'-P-C4' energy: -27.677 flat angles P-C4'-P energy: -21.716 tors. eta vs tors. theta energy: -46.989 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: 9 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -583.811120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.811120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.164860 (E_RNA) where: Base-Base interactions energy: -432.620 where: short stacking energy: -164.672 Base-Backbone interact. energy: -0.039 local terms energy: -151.506490 where: bonds (distance) C4'-P energy: -24.598 bonds (distance) P-C4' energy: -28.374 flat angles C4'-P-C4' energy: -30.031 flat angles P-C4'-P energy: -21.779 tors. eta vs tors. theta energy: -46.725 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: 10 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -538.827581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.827581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.366468 (E_RNA) where: Base-Base interactions energy: -410.293 where: short stacking energy: -151.385 Base-Backbone interact. energy: -0.477 local terms energy: -128.597427 where: bonds (distance) C4'-P energy: -20.422 bonds (distance) P-C4' energy: -26.374 flat angles C4'-P-C4' energy: -25.512 flat angles P-C4'-P energy: -16.455 tors. eta vs tors. theta energy: -39.834 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -548.637097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.637097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.493716 (E_RNA) where: Base-Base interactions energy: -414.831 where: short stacking energy: -153.263 Base-Backbone interact. energy: 1.811 local terms energy: -136.474074 where: bonds (distance) C4'-P energy: -23.904 bonds (distance) P-C4' energy: -19.046 flat angles C4'-P-C4' energy: -33.173 flat angles P-C4'-P energy: -21.938 tors. eta vs tors. theta energy: -38.413 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -519.907502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.907502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.699525 (E_RNA) where: Base-Base interactions energy: -384.233 where: short stacking energy: -135.743 Base-Backbone interact. energy: -0.348 local terms energy: -136.119011 where: bonds (distance) C4'-P energy: -28.225 bonds (distance) P-C4' energy: -23.269 flat angles C4'-P-C4' energy: -25.590 flat angles P-C4'-P energy: -21.268 tors. eta vs tors. theta energy: -37.767 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: 8, replica: 6 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -513.859697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.859697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.129377 (E_RNA) where: Base-Base interactions energy: -385.352 where: short stacking energy: -138.584 Base-Backbone interact. energy: -0.508 local terms energy: -128.269244 where: bonds (distance) C4'-P energy: -21.800 bonds (distance) P-C4' energy: -25.328 flat angles C4'-P-C4' energy: -26.585 flat angles P-C4'-P energy: -16.457 tors. eta vs tors. theta energy: -38.100 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -500.269146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.269146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.606974 (E_RNA) where: Base-Base interactions energy: -372.360 where: short stacking energy: -130.714 Base-Backbone interact. energy: -0.537 local terms energy: -131.626276 where: bonds (distance) C4'-P energy: -26.300 bonds (distance) P-C4' energy: -28.677 flat angles C4'-P-C4' energy: -16.490 flat angles P-C4'-P energy: -21.170 tors. eta vs tors. theta energy: -38.989 Dist. restrs. and SS energy: 3.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.916 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -488.744224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.744224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.823573 (E_RNA) where: Base-Base interactions energy: -371.227 where: short stacking energy: -136.995 Base-Backbone interact. energy: -0.311 local terms energy: -119.285561 where: bonds (distance) C4'-P energy: -26.128 bonds (distance) P-C4' energy: -19.625 flat angles C4'-P-C4' energy: -18.648 flat angles P-C4'-P energy: -16.859 tors. eta vs tors. theta energy: -38.026 Dist. restrs. and SS energy: 2.079 (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: 7 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -611.340189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.340189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.634171 (E_RNA) where: Base-Base interactions energy: -450.431 where: short stacking energy: -173.099 Base-Backbone interact. energy: -0.001 local terms energy: -161.202445 where: bonds (distance) C4'-P energy: -27.130 bonds (distance) P-C4' energy: -24.614 flat angles C4'-P-C4' energy: -30.715 flat angles P-C4'-P energy: -27.644 tors. eta vs tors. theta energy: -51.100 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -606.976638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.976638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.050149 (E_RNA) where: Base-Base interactions energy: -443.296 where: short stacking energy: -170.687 Base-Backbone interact. energy: -0.000 local terms energy: -163.753409 where: bonds (distance) C4'-P energy: -22.738 bonds (distance) P-C4' energy: -30.331 flat angles C4'-P-C4' energy: -33.088 flat angles P-C4'-P energy: -27.460 tors. eta vs tors. theta energy: -50.137 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: 3, replica: 5 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -577.390029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.390029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.943147 (E_RNA) where: Base-Base interactions energy: -415.919 where: short stacking energy: -155.547 Base-Backbone interact. energy: -1.407 local terms energy: -160.617712 where: bonds (distance) C4'-P energy: -31.492 bonds (distance) P-C4' energy: -29.937 flat angles C4'-P-C4' energy: -27.466 flat angles P-C4'-P energy: -27.108 tors. eta vs tors. theta energy: -44.615 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -592.368130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.368130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.722144 (E_RNA) where: Base-Base interactions energy: -428.515 where: short stacking energy: -167.589 Base-Backbone interact. energy: -0.000 local terms energy: -164.206959 where: bonds (distance) C4'-P energy: -30.119 bonds (distance) P-C4' energy: -23.464 flat angles C4'-P-C4' energy: -32.827 flat angles P-C4'-P energy: -28.209 tors. eta vs tors. theta energy: -49.587 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: 10 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -528.376157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.376157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.338662 (E_RNA) where: Base-Base interactions energy: -395.719 where: short stacking energy: -138.947 Base-Backbone interact. energy: -0.511 local terms energy: -133.108330 where: bonds (distance) C4'-P energy: -27.151 bonds (distance) P-C4' energy: -25.209 flat angles C4'-P-C4' energy: -29.032 flat angles P-C4'-P energy: -16.154 tors. eta vs tors. theta energy: -35.562 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: 141 Temperature: 1.150000 Total energy: -558.640458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.640458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.029251 (E_RNA) where: Base-Base interactions energy: -415.662 where: short stacking energy: -149.858 Base-Backbone interact. energy: 2.724 local terms energy: -146.091918 where: bonds (distance) C4'-P energy: -23.556 bonds (distance) P-C4' energy: -25.693 flat angles C4'-P-C4' energy: -32.771 flat angles P-C4'-P energy: -25.462 tors. eta vs tors. theta energy: -38.610 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -510.400062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.400062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.817559 (E_RNA) where: Base-Base interactions energy: -377.303 where: short stacking energy: -133.945 Base-Backbone interact. energy: -0.628 local terms energy: -136.886617 where: bonds (distance) C4'-P energy: -19.288 bonds (distance) P-C4' energy: -27.316 flat angles C4'-P-C4' energy: -33.632 flat angles P-C4'-P energy: -17.645 tors. eta vs tors. theta energy: -39.007 Dist. restrs. and SS energy: 4.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -508.330218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.330218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.032153 (E_RNA) where: Base-Base interactions energy: -380.599 where: short stacking energy: -138.677 Base-Backbone interact. energy: -0.638 local terms energy: -127.794858 where: bonds (distance) C4'-P energy: -23.990 bonds (distance) P-C4' energy: -20.544 flat angles C4'-P-C4' energy: -23.966 flat angles P-C4'-P energy: -18.906 tors. eta vs tors. theta energy: -40.389 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: 9, replica: 6 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -500.025568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.025568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.784100 (E_RNA) where: Base-Base interactions energy: -367.568 where: short stacking energy: -133.813 Base-Backbone interact. energy: -0.071 local terms energy: -133.144777 where: bonds (distance) C4'-P energy: -22.536 bonds (distance) P-C4' energy: -19.802 flat angles C4'-P-C4' energy: -35.123 flat angles P-C4'-P energy: -20.635 tors. eta vs tors. theta energy: -35.049 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: 10, replica: 2 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -493.250332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.250332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.280761 (E_RNA) where: Base-Base interactions energy: -364.819 where: short stacking energy: -138.444 Base-Backbone interact. energy: -0.294 local terms energy: -131.175340 where: bonds (distance) C4'-P energy: -19.491 bonds (distance) P-C4' energy: -21.158 flat angles C4'-P-C4' energy: -30.019 flat angles P-C4'-P energy: -21.985 tors. eta vs tors. theta energy: -38.523 Dist. restrs. and SS energy: 3.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -598.952553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.952553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.254714 (E_RNA) where: Base-Base interactions energy: -431.648 where: short stacking energy: -166.437 Base-Backbone interact. energy: -0.291 local terms energy: -167.315566 where: bonds (distance) C4'-P energy: -28.139 bonds (distance) P-C4' energy: -32.793 flat angles C4'-P-C4' energy: -29.499 flat angles P-C4'-P energy: -25.745 tors. eta vs tors. theta energy: -51.140 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -597.955772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.955772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.388412 (E_RNA) where: Base-Base interactions energy: -436.823 where: short stacking energy: -168.441 Base-Backbone interact. energy: -0.239 local terms energy: -161.326351 where: bonds (distance) C4'-P energy: -30.304 bonds (distance) P-C4' energy: -23.269 flat angles C4'-P-C4' energy: -32.145 flat angles P-C4'-P energy: -25.244 tors. eta vs tors. theta energy: -50.365 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: 9 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -586.811246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.811246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.093257 (E_RNA) where: Base-Base interactions energy: -427.105 where: short stacking energy: -165.375 Base-Backbone interact. energy: 0.511 local terms energy: -160.499331 where: bonds (distance) C4'-P energy: -30.440 bonds (distance) P-C4' energy: -22.257 flat angles C4'-P-C4' energy: -34.050 flat angles P-C4'-P energy: -23.400 tors. eta vs tors. theta energy: -50.353 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: 4, replica: 5 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -558.565551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.565551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.184911 (E_RNA) where: Base-Base interactions energy: -406.373 where: short stacking energy: -156.979 Base-Backbone interact. energy: 0.294 local terms energy: -154.507160 where: bonds (distance) C4'-P energy: -24.513 bonds (distance) P-C4' energy: -29.410 flat angles C4'-P-C4' energy: -31.796 flat angles P-C4'-P energy: -24.173 tors. eta vs tors. theta energy: -44.614 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.401 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -549.907876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.907876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.377975 (E_RNA) where: Base-Base interactions energy: -409.544 where: short stacking energy: -151.898 Base-Backbone interact. energy: -0.914 local terms energy: -139.919409 where: bonds (distance) C4'-P energy: -17.499 bonds (distance) P-C4' energy: -28.767 flat angles C4'-P-C4' energy: -31.042 flat angles P-C4'-P energy: -19.868 tors. eta vs tors. theta energy: -42.744 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: 6, replica: 10 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -518.593752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.593752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.847573 (E_RNA) where: Base-Base interactions energy: -380.140 where: short stacking energy: -135.805 Base-Backbone interact. energy: -1.271 local terms energy: -140.436337 where: bonds (distance) C4'-P energy: -21.184 bonds (distance) P-C4' energy: -26.858 flat angles C4'-P-C4' energy: -31.631 flat angles P-C4'-P energy: -18.737 tors. eta vs tors. theta energy: -42.027 Dist. restrs. and SS energy: 3.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -508.857901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.857901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.386506 (E_RNA) where: Base-Base interactions energy: -386.730 where: short stacking energy: -143.108 Base-Backbone interact. energy: 7.453 local terms energy: -130.109140 where: bonds (distance) C4'-P energy: -16.487 bonds (distance) P-C4' energy: -28.323 flat angles C4'-P-C4' energy: -29.354 flat angles P-C4'-P energy: -19.068 tors. eta vs tors. theta energy: -36.878 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: 8, replica: 3 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -499.113248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.113248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.857606 (E_RNA) where: Base-Base interactions energy: -369.406 where: short stacking energy: -137.147 Base-Backbone interact. energy: 1.120 local terms energy: -134.571199 where: bonds (distance) C4'-P energy: -26.702 bonds (distance) P-C4' energy: -28.673 flat angles C4'-P-C4' energy: -26.500 flat angles P-C4'-P energy: -14.581 tors. eta vs tors. theta energy: -38.115 Dist. restrs. and SS energy: 3.744 (S_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: 142 Temperature: 1.300000 Total energy: -500.860478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.860478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.557982 (E_RNA) where: Base-Base interactions energy: -371.258 where: short stacking energy: -141.669 Base-Backbone interact. energy: -1.483 local terms energy: -133.081260 where: bonds (distance) C4'-P energy: -22.055 bonds (distance) P-C4' energy: -24.600 flat angles C4'-P-C4' energy: -28.983 flat angles P-C4'-P energy: -19.720 tors. eta vs tors. theta energy: -37.723 Dist. restrs. and SS energy: 4.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.264 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -490.049385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.049385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.113439 (E_RNA) where: Base-Base interactions energy: -375.286 where: short stacking energy: -141.352 Base-Backbone interact. energy: 3.604 local terms energy: -119.430612 where: bonds (distance) C4'-P energy: -15.256 bonds (distance) P-C4' energy: -22.971 flat angles C4'-P-C4' energy: -26.881 flat angles P-C4'-P energy: -18.412 tors. eta vs tors. theta energy: -35.912 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: 1, replica: 7 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -601.842769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.842769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.246016 (E_RNA) where: Base-Base interactions energy: -444.170 where: short stacking energy: -171.377 Base-Backbone interact. energy: -0.002 local terms energy: -159.252125 where: bonds (distance) C4'-P energy: -27.828 bonds (distance) P-C4' energy: -29.496 flat angles C4'-P-C4' energy: -28.250 flat angles P-C4'-P energy: -24.654 tors. eta vs tors. theta energy: -49.024 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.179 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -603.582067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.582067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.748813 (E_RNA) where: Base-Base interactions energy: -437.352 where: short stacking energy: -169.746 Base-Backbone interact. energy: -0.255 local terms energy: -166.141572 where: bonds (distance) C4'-P energy: -27.905 bonds (distance) P-C4' energy: -29.416 flat angles C4'-P-C4' energy: -33.088 flat angles P-C4'-P energy: -25.666 tors. eta vs tors. theta energy: -50.067 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -597.365780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.365780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.775255 (E_RNA) where: Base-Base interactions energy: -441.518 where: short stacking energy: -175.442 Base-Backbone interact. energy: -0.046 local terms energy: -156.211460 where: bonds (distance) C4'-P energy: -28.403 bonds (distance) P-C4' energy: -26.055 flat angles C4'-P-C4' energy: -29.641 flat angles P-C4'-P energy: -23.104 tors. eta vs tors. theta energy: -49.008 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: 4 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -554.838156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.838156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.084628 (E_RNA) where: Base-Base interactions energy: -416.379 where: short stacking energy: -152.762 Base-Backbone interact. energy: -0.259 local terms energy: -138.446407 where: bonds (distance) C4'-P energy: -24.147 bonds (distance) P-C4' energy: -26.499 flat angles C4'-P-C4' energy: -29.548 flat angles P-C4'-P energy: -19.401 tors. eta vs tors. theta energy: -38.851 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -558.716099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.716099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.093257 (E_RNA) where: Base-Base interactions energy: -411.627 where: short stacking energy: -155.919 Base-Backbone interact. energy: -1.255 local terms energy: -147.063934 where: bonds (distance) C4'-P energy: -24.982 bonds (distance) P-C4' energy: -27.458 flat angles C4'-P-C4' energy: -29.390 flat angles P-C4'-P energy: -22.918 tors. eta vs tors. theta energy: -42.317 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.853 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -510.312850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.312850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.068068 (E_RNA) where: Base-Base interactions energy: -385.673 where: short stacking energy: -147.247 Base-Backbone interact. energy: 3.379 local terms energy: -128.773863 where: bonds (distance) C4'-P energy: -19.885 bonds (distance) P-C4' energy: -24.451 flat angles C4'-P-C4' energy: -27.610 flat angles P-C4'-P energy: -17.767 tors. eta vs tors. theta energy: -39.062 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -512.328254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.328254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.455697 (E_RNA) where: Base-Base interactions energy: -372.264 where: short stacking energy: -133.894 Base-Backbone interact. energy: -1.054 local terms energy: -141.137201 where: bonds (distance) C4'-P energy: -25.395 bonds (distance) P-C4' energy: -28.003 flat angles C4'-P-C4' energy: -25.497 flat angles P-C4'-P energy: -22.701 tors. eta vs tors. theta energy: -39.541 Dist. restrs. and SS energy: 2.127 (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: 3 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -502.017588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.017588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.451081 (E_RNA) where: Base-Base interactions energy: -375.306 where: short stacking energy: -144.516 Base-Backbone interact. energy: -0.479 local terms energy: -128.666070 where: bonds (distance) C4'-P energy: -18.187 bonds (distance) P-C4' energy: -25.175 flat angles C4'-P-C4' energy: -27.000 flat angles P-C4'-P energy: -21.070 tors. eta vs tors. theta energy: -37.235 Dist. restrs. and SS energy: 2.433 (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: 2 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -499.160527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.160527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.571812 (E_RNA) where: Base-Base interactions energy: -369.030 where: short stacking energy: -137.495 Base-Backbone interact. energy: 2.403 local terms energy: -134.370979 where: bonds (distance) C4'-P energy: -24.906 bonds (distance) P-C4' energy: -18.453 flat angles C4'-P-C4' energy: -29.274 flat angles P-C4'-P energy: -20.696 tors. eta vs tors. theta energy: -41.042 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.426 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -500.857352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.857352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.633832 (E_RNA) where: Base-Base interactions energy: -370.684 where: short stacking energy: -140.592 Base-Backbone interact. energy: -0.235 local terms energy: -131.714627 where: bonds (distance) C4'-P energy: -21.352 bonds (distance) P-C4' energy: -22.464 flat angles C4'-P-C4' energy: -35.133 flat angles P-C4'-P energy: -14.746 tors. eta vs tors. theta energy: -38.019 Dist. restrs. and SS energy: 1.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -602.568768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.568768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.589825 (E_RNA) where: Base-Base interactions energy: -444.626 where: short stacking energy: -171.790 Base-Backbone interact. energy: -0.043 local terms energy: -157.920903 where: bonds (distance) C4'-P energy: -28.611 bonds (distance) P-C4' energy: -27.386 flat angles C4'-P-C4' energy: -32.302 flat angles P-C4'-P energy: -21.197 tors. eta vs tors. theta energy: -48.425 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -595.380806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.380806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.686416 (E_RNA) where: Base-Base interactions energy: -442.370 where: short stacking energy: -169.327 Base-Backbone interact. energy: -0.004 local terms energy: -153.311694 where: bonds (distance) C4'-P energy: -18.263 bonds (distance) P-C4' energy: -28.196 flat angles C4'-P-C4' energy: -31.841 flat angles P-C4'-P energy: -24.315 tors. eta vs tors. theta energy: -50.696 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: 3, replica: 1 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -590.123786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.123786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.533154 (E_RNA) where: Base-Base interactions energy: -427.032 where: short stacking energy: -167.890 Base-Backbone interact. energy: -0.169 local terms energy: -163.332573 where: bonds (distance) C4'-P energy: -26.077 bonds (distance) P-C4' energy: -25.496 flat angles C4'-P-C4' energy: -34.806 flat angles P-C4'-P energy: -27.642 tors. eta vs tors. theta energy: -49.312 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: 4 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -551.939593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.939593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.468300 (E_RNA) where: Base-Base interactions energy: -404.779 where: short stacking energy: -152.752 Base-Backbone interact. energy: 1.168 local terms energy: -148.857250 where: bonds (distance) C4'-P energy: -24.547 bonds (distance) P-C4' energy: -27.519 flat angles C4'-P-C4' energy: -31.795 flat angles P-C4'-P energy: -21.481 tors. eta vs tors. theta energy: -43.515 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: 5 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -566.144511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.144511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.953167 (E_RNA) where: Base-Base interactions energy: -414.992 where: short stacking energy: -153.652 Base-Backbone interact. energy: -1.353 local terms energy: -151.652749 where: bonds (distance) C4'-P energy: -28.374 bonds (distance) P-C4' energy: -27.610 flat angles C4'-P-C4' energy: -30.650 flat angles P-C4'-P energy: -20.554 tors. eta vs tors. theta energy: -44.466 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.045 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -524.102441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.102441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.424521 (E_RNA) where: Base-Base interactions energy: -391.149 where: short stacking energy: -145.854 Base-Backbone interact. energy: 0.284 local terms energy: -133.558943 where: bonds (distance) C4'-P energy: -24.628 bonds (distance) P-C4' energy: -17.626 flat angles C4'-P-C4' energy: -32.051 flat angles P-C4'-P energy: -21.496 tors. eta vs tors. theta energy: -37.758 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: 3 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -500.537644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.537644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.732793 (E_RNA) where: Base-Base interactions energy: -360.325 where: short stacking energy: -130.489 Base-Backbone interact. energy: -0.196 local terms energy: -143.211301 where: bonds (distance) C4'-P energy: -22.119 bonds (distance) P-C4' energy: -29.441 flat angles C4'-P-C4' energy: -30.494 flat angles P-C4'-P energy: -21.172 tors. eta vs tors. theta energy: -39.984 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: 8, replica: 10 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -523.098186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.098186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.590247 (E_RNA) where: Base-Base interactions energy: -400.131 where: short stacking energy: -152.210 Base-Backbone interact. energy: -0.579 local terms energy: -122.880156 where: bonds (distance) C4'-P energy: -21.839 bonds (distance) P-C4' energy: -16.273 flat angles C4'-P-C4' energy: -25.372 flat angles P-C4'-P energy: -18.724 tors. eta vs tors. theta energy: -40.672 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: 9, replica: 6 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -505.719939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.719939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.280907 (E_RNA) where: Base-Base interactions energy: -384.165 where: short stacking energy: -138.866 Base-Backbone interact. energy: 0.287 local terms energy: -122.403449 where: bonds (distance) C4'-P energy: -19.813 bonds (distance) P-C4' energy: -16.705 flat angles C4'-P-C4' energy: -29.611 flat angles P-C4'-P energy: -18.455 tors. eta vs tors. theta energy: -37.819 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -507.788719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.788719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.091698 (E_RNA) where: Base-Base interactions energy: -380.202 where: short stacking energy: -140.567 Base-Backbone interact. energy: -0.582 local terms energy: -127.307617 where: bonds (distance) C4'-P energy: -23.297 bonds (distance) P-C4' energy: -17.191 flat angles C4'-P-C4' energy: -22.897 flat angles P-C4'-P energy: -24.326 tors. eta vs tors. theta energy: -39.597 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: 1, replica: 9 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -608.565562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.565562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.671046 (E_RNA) where: Base-Base interactions energy: -443.207 where: short stacking energy: -170.643 Base-Backbone interact. energy: -0.001 local terms energy: -165.463295 where: bonds (distance) C4'-P energy: -32.135 bonds (distance) P-C4' energy: -25.008 flat angles C4'-P-C4' energy: -31.383 flat angles P-C4'-P energy: -26.099 tors. eta vs tors. theta energy: -50.838 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: 1 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -591.921107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.921107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.174329 (E_RNA) where: Base-Base interactions energy: -434.735 where: short stacking energy: -169.236 Base-Backbone interact. energy: -0.290 local terms energy: -157.149656 where: bonds (distance) C4'-P energy: -25.391 bonds (distance) P-C4' energy: -26.607 flat angles C4'-P-C4' energy: -33.166 flat angles P-C4'-P energy: -21.803 tors. eta vs tors. theta energy: -50.183 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -596.673698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.673698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.907427 (E_RNA) where: Base-Base interactions energy: -440.481 where: short stacking energy: -170.760 Base-Backbone interact. energy: -0.001 local terms energy: -156.424961 where: bonds (distance) C4'-P energy: -22.925 bonds (distance) P-C4' energy: -27.357 flat angles C4'-P-C4' energy: -33.880 flat angles P-C4'-P energy: -21.934 tors. eta vs tors. theta energy: -50.328 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: 4 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -556.845478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.845478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.257265 (E_RNA) where: Base-Base interactions energy: -425.812 where: short stacking energy: -155.830 Base-Backbone interact. energy: 2.011 local terms energy: -133.455753 where: bonds (distance) C4'-P energy: -24.512 bonds (distance) P-C4' energy: -21.131 flat angles C4'-P-C4' energy: -28.050 flat angles P-C4'-P energy: -21.908 tors. eta vs tors. theta energy: -37.855 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: 5, replica: 5 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -565.135252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.135252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.395459 (E_RNA) where: Base-Base interactions energy: -421.355 where: short stacking energy: -159.008 Base-Backbone interact. energy: -0.443 local terms energy: -143.597339 where: bonds (distance) C4'-P energy: -22.164 bonds (distance) P-C4' energy: -26.693 flat angles C4'-P-C4' energy: -28.286 flat angles P-C4'-P energy: -20.652 tors. eta vs tors. theta energy: -45.803 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -500.240307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.240307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.394009 (E_RNA) where: Base-Base interactions energy: -373.818 where: short stacking energy: -135.877 Base-Backbone interact. energy: 8.635 local terms energy: -138.210372 where: bonds (distance) C4'-P energy: -27.743 bonds (distance) P-C4' energy: -25.649 flat angles C4'-P-C4' energy: -27.783 flat angles P-C4'-P energy: -20.079 tors. eta vs tors. theta energy: -36.956 Dist. restrs. and SS energy: 3.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -522.199304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.199304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.733648 (E_RNA) where: Base-Base interactions energy: -381.645 where: short stacking energy: -145.571 Base-Backbone interact. energy: -0.832 local terms energy: -140.256606 where: bonds (distance) C4'-P energy: -22.236 bonds (distance) P-C4' energy: -29.621 flat angles C4'-P-C4' energy: -28.528 flat angles P-C4'-P energy: -20.889 tors. eta vs tors. theta energy: -38.983 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: 6 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -497.955785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.955785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.399331 (E_RNA) where: Base-Base interactions energy: -371.625 where: short stacking energy: -133.543 Base-Backbone interact. energy: -0.223 local terms energy: -127.551548 where: bonds (distance) C4'-P energy: -24.095 bonds (distance) P-C4' energy: -18.515 flat angles C4'-P-C4' energy: -30.228 flat angles P-C4'-P energy: -18.037 tors. eta vs tors. theta energy: -36.677 Dist. restrs. and SS energy: 1.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -524.210395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.210395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.594748 (E_RNA) where: Base-Base interactions energy: -386.190 where: short stacking energy: -142.097 Base-Backbone interact. energy: 0.567 local terms energy: -138.972088 where: bonds (distance) C4'-P energy: -21.631 bonds (distance) P-C4' energy: -30.602 flat angles C4'-P-C4' energy: -28.773 flat angles P-C4'-P energy: -18.249 tors. eta vs tors. theta energy: -39.716 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: 2 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -467.228889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.228889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.694142 (E_RNA) where: Base-Base interactions energy: -352.203 where: short stacking energy: -131.841 Base-Backbone interact. energy: -0.643 local terms energy: -118.889098 where: bonds (distance) C4'-P energy: -16.869 bonds (distance) P-C4' energy: -21.575 flat angles C4'-P-C4' energy: -26.930 flat angles P-C4'-P energy: -15.412 tors. eta vs tors. theta energy: -38.103 Dist. restrs. and SS energy: 3.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.041 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -609.824923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.824923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.884514 (E_RNA) where: Base-Base interactions energy: -442.480 where: short stacking energy: -170.124 Base-Backbone interact. energy: -0.001 local terms energy: -167.403420 where: bonds (distance) C4'-P energy: -29.221 bonds (distance) P-C4' energy: -29.592 flat angles C4'-P-C4' energy: -33.481 flat angles P-C4'-P energy: -23.790 tors. eta vs tors. theta energy: -51.319 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -604.661622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.661622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.830462 (E_RNA) where: Base-Base interactions energy: -440.592 where: short stacking energy: -171.112 Base-Backbone interact. energy: -0.041 local terms energy: -164.592820 where: bonds (distance) C4'-P energy: -29.452 bonds (distance) P-C4' energy: -26.603 flat angles C4'-P-C4' energy: -32.954 flat angles P-C4'-P energy: -23.677 tors. eta vs tors. theta energy: -51.907 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.395 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -596.005522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.005522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.318412 (E_RNA) where: Base-Base interactions energy: -445.333 where: short stacking energy: -172.529 Base-Backbone interact. energy: 0.002 local terms energy: -150.987699 where: bonds (distance) C4'-P energy: -19.810 bonds (distance) P-C4' energy: -27.483 flat angles C4'-P-C4' energy: -33.022 flat angles P-C4'-P energy: -22.770 tors. eta vs tors. theta energy: -47.902 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: 4 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -557.311885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.311885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.880715 (E_RNA) where: Base-Base interactions energy: -412.709 where: short stacking energy: -151.776 Base-Backbone interact. energy: -1.006 local terms energy: -144.166206 where: bonds (distance) C4'-P energy: -22.807 bonds (distance) P-C4' energy: -26.326 flat angles C4'-P-C4' energy: -28.085 flat angles P-C4'-P energy: -25.554 tors. eta vs tors. theta energy: -41.393 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -569.521146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.521146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.942194 (E_RNA) where: Base-Base interactions energy: -424.358 where: short stacking energy: -162.386 Base-Backbone interact. energy: -0.727 local terms energy: -145.735491 where: bonds (distance) C4'-P energy: -20.733 bonds (distance) P-C4' energy: -23.608 flat angles C4'-P-C4' energy: -30.369 flat angles P-C4'-P energy: -24.667 tors. eta vs tors. theta energy: -46.358 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.878 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -527.215501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.215501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.166999 (E_RNA) where: Base-Base interactions energy: -380.590 where: short stacking energy: -144.660 Base-Backbone interact. energy: 0.401 local terms energy: -147.977971 where: bonds (distance) C4'-P energy: -31.231 bonds (distance) P-C4' energy: -22.732 flat angles C4'-P-C4' energy: -30.296 flat angles P-C4'-P energy: -21.973 tors. eta vs tors. theta energy: -41.745 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: 7, replica: 6 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -522.637928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.637928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.670952 (E_RNA) where: Base-Base interactions energy: -384.402 where: short stacking energy: -138.884 Base-Backbone interact. energy: -0.902 local terms energy: -139.367269 where: bonds (distance) C4'-P energy: -30.995 bonds (distance) P-C4' energy: -24.963 flat angles C4'-P-C4' energy: -28.031 flat angles P-C4'-P energy: -16.253 tors. eta vs tors. theta energy: -39.125 Dist. restrs. and SS energy: 2.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -515.094539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.094539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.640010 (E_RNA) where: Base-Base interactions energy: -379.894 where: short stacking energy: -139.980 Base-Backbone interact. energy: -1.125 local terms energy: -138.621442 where: bonds (distance) C4'-P energy: -24.313 bonds (distance) P-C4' energy: -28.189 flat angles C4'-P-C4' energy: -26.062 flat angles P-C4'-P energy: -23.154 tors. eta vs tors. theta energy: -36.904 Dist. restrs. and SS energy: 4.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -502.022342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.022342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.922478 (E_RNA) where: Base-Base interactions energy: -366.916 where: short stacking energy: -136.842 Base-Backbone interact. energy: 0.942 local terms energy: -137.948195 where: bonds (distance) C4'-P energy: -19.866 bonds (distance) P-C4' energy: -28.854 flat angles C4'-P-C4' energy: -25.181 flat angles P-C4'-P energy: -23.001 tors. eta vs tors. theta energy: -41.047 Dist. restrs. and SS energy: 1.900 (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: 2 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -485.206433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.206433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.279922 (E_RNA) where: Base-Base interactions energy: -353.528 where: short stacking energy: -135.031 Base-Backbone interact. energy: 2.436 local terms energy: -139.008547 where: bonds (distance) C4'-P energy: -22.281 bonds (distance) P-C4' energy: -30.792 flat angles C4'-P-C4' energy: -29.055 flat angles P-C4'-P energy: -18.750 tors. eta vs tors. theta energy: -38.130 Dist. restrs. and SS energy: 3.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.821 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -605.421983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.421983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.653851 (E_RNA) where: Base-Base interactions energy: -435.541 where: short stacking energy: -172.375 Base-Backbone interact. energy: -0.001 local terms energy: -170.112282 where: bonds (distance) C4'-P energy: -29.369 bonds (distance) P-C4' energy: -23.780 flat angles C4'-P-C4' energy: -35.964 flat angles P-C4'-P energy: -28.116 tors. eta vs tors. theta energy: -52.882 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -599.533048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.533048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.787549 (E_RNA) where: Base-Base interactions energy: -437.145 where: short stacking energy: -166.713 Base-Backbone interact. energy: -0.163 local terms energy: -162.479299 where: bonds (distance) C4'-P energy: -26.257 bonds (distance) P-C4' energy: -30.611 flat angles C4'-P-C4' energy: -30.369 flat angles P-C4'-P energy: -25.995 tors. eta vs tors. theta energy: -49.247 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -601.967051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.967051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.255689 (E_RNA) where: Base-Base interactions energy: -440.909 where: short stacking energy: -169.115 Base-Backbone interact. energy: -0.000 local terms energy: -163.091291 where: bonds (distance) C4'-P energy: -25.695 bonds (distance) P-C4' energy: -27.760 flat angles C4'-P-C4' energy: -34.617 flat angles P-C4'-P energy: -24.726 tors. eta vs tors. theta energy: -50.295 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.745 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -560.356513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.356513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.522523 (E_RNA) where: Base-Base interactions energy: -419.420 where: short stacking energy: -153.161 Base-Backbone interact. energy: -0.270 local terms energy: -140.831892 where: bonds (distance) C4'-P energy: -24.963 bonds (distance) P-C4' energy: -25.710 flat angles C4'-P-C4' energy: -30.139 flat angles P-C4'-P energy: -16.332 tors. eta vs tors. theta energy: -43.688 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: 5 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -558.854093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.854093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.317497 (E_RNA) where: Base-Base interactions energy: -413.502 where: short stacking energy: -155.378 Base-Backbone interact. energy: -0.435 local terms energy: -145.597906 where: bonds (distance) C4'-P energy: -29.986 bonds (distance) P-C4' energy: -17.476 flat angles C4'-P-C4' energy: -33.875 flat angles P-C4'-P energy: -18.126 tors. eta vs tors. theta energy: -46.135 Dist. restrs. and SS energy: 0.463 (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: 3 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -521.921146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.921146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.561301 (E_RNA) where: Base-Base interactions energy: -386.981 where: short stacking energy: -140.435 Base-Backbone interact. energy: -1.047 local terms energy: -137.532990 where: bonds (distance) C4'-P energy: -20.304 bonds (distance) P-C4' energy: -29.423 flat angles C4'-P-C4' energy: -24.526 flat angles P-C4'-P energy: -21.732 tors. eta vs tors. theta energy: -41.548 Dist. restrs. and SS energy: 3.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -502.503752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.503752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.761973 (E_RNA) where: Base-Base interactions energy: -372.892 where: short stacking energy: -139.820 Base-Backbone interact. energy: 0.272 local terms energy: -132.141922 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -29.782 flat angles C4'-P-C4' energy: -27.617 flat angles P-C4'-P energy: -12.979 tors. eta vs tors. theta energy: -34.966 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: 8, replica: 10 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -507.376984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.376984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.542554 (E_RNA) where: Base-Base interactions energy: -376.678 where: short stacking energy: -148.208 Base-Backbone interact. energy: -0.331 local terms energy: -131.533597 where: bonds (distance) C4'-P energy: -20.506 bonds (distance) P-C4' energy: -25.530 flat angles C4'-P-C4' energy: -27.754 flat angles P-C4'-P energy: -19.975 tors. eta vs tors. theta energy: -37.769 Dist. restrs. and SS energy: 1.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -504.341412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.341412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.848139 (E_RNA) where: Base-Base interactions energy: -365.929 where: short stacking energy: -143.449 Base-Backbone interact. energy: 0.407 local terms energy: -141.326837 where: bonds (distance) C4'-P energy: -22.207 bonds (distance) P-C4' energy: -28.881 flat angles C4'-P-C4' energy: -26.730 flat angles P-C4'-P energy: -23.997 tors. eta vs tors. theta energy: -39.511 Dist. restrs. and SS energy: 2.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -490.995631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.995631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.985978 (E_RNA) where: Base-Base interactions energy: -366.545 where: short stacking energy: -132.663 Base-Backbone interact. energy: -0.916 local terms energy: -127.682040 where: bonds (distance) C4'-P energy: -24.647 bonds (distance) P-C4' energy: -14.385 flat angles C4'-P-C4' energy: -28.899 flat angles P-C4'-P energy: -22.050 tors. eta vs tors. theta energy: -37.701 Dist. restrs. and SS energy: 0.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.157 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -611.551561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.551561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.814770 (E_RNA) where: Base-Base interactions energy: -441.824 where: short stacking energy: -171.438 Base-Backbone interact. energy: -0.239 local terms energy: -169.751270 where: bonds (distance) C4'-P energy: -26.982 bonds (distance) P-C4' energy: -28.540 flat angles C4'-P-C4' energy: -35.677 flat angles P-C4'-P energy: -26.346 tors. eta vs tors. theta energy: -52.205 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: 148 Temperature: 0.950000 Total energy: -601.951523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.951523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.026934 (E_RNA) where: Base-Base interactions energy: -433.344 where: short stacking energy: -164.272 Base-Backbone interact. energy: -0.127 local terms energy: -168.556287 where: bonds (distance) C4'-P energy: -26.363 bonds (distance) P-C4' energy: -30.710 flat angles C4'-P-C4' energy: -32.743 flat angles P-C4'-P energy: -26.325 tors. eta vs tors. theta energy: -52.416 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -595.401661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.401661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.556603 (E_RNA) where: Base-Base interactions energy: -438.881 where: short stacking energy: -164.923 Base-Backbone interact. energy: -0.000 local terms energy: -156.747691 where: bonds (distance) C4'-P energy: -32.048 bonds (distance) P-C4' energy: -22.278 flat angles C4'-P-C4' energy: -28.918 flat angles P-C4'-P energy: -25.721 tors. eta vs tors. theta energy: -47.782 Dist. restrs. and SS energy: 0.155 (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: 4 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -552.746331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.746331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.713766 (E_RNA) where: Base-Base interactions energy: -406.582 where: short stacking energy: -149.542 Base-Backbone interact. energy: 2.802 local terms energy: -149.933725 where: bonds (distance) C4'-P energy: -24.472 bonds (distance) P-C4' energy: -29.687 flat angles C4'-P-C4' energy: -31.659 flat angles P-C4'-P energy: -21.657 tors. eta vs tors. theta energy: -42.458 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -533.741937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.741937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.263230 (E_RNA) where: Base-Base interactions energy: -388.385 where: short stacking energy: -144.328 Base-Backbone interact. energy: 2.011 local terms energy: -150.889528 where: bonds (distance) C4'-P energy: -28.831 bonds (distance) P-C4' energy: -23.778 flat angles C4'-P-C4' energy: -35.823 flat angles P-C4'-P energy: -22.696 tors. eta vs tors. theta energy: -39.762 Dist. restrs. and SS energy: 3.521 (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: 5 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -555.011336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.011336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.107871 (E_RNA) where: Base-Base interactions energy: -415.587 where: short stacking energy: -158.055 Base-Backbone interact. energy: -0.014 local terms energy: -139.867894 where: bonds (distance) C4'-P energy: -26.044 bonds (distance) P-C4' energy: -24.799 flat angles C4'-P-C4' energy: -20.999 flat angles P-C4'-P energy: -22.933 tors. eta vs tors. theta energy: -45.092 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.361 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -517.977067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.977067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.706220 (E_RNA) where: Base-Base interactions energy: -383.680 where: short stacking energy: -143.457 Base-Backbone interact. energy: -0.452 local terms energy: -134.574306 where: bonds (distance) C4'-P energy: -16.688 bonds (distance) P-C4' energy: -29.267 flat angles C4'-P-C4' energy: -25.999 flat angles P-C4'-P energy: -24.532 tors. eta vs tors. theta energy: -38.089 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -496.944031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.944031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.852997 (E_RNA) where: Base-Base interactions energy: -371.473 where: short stacking energy: -139.582 Base-Backbone interact. energy: -0.768 local terms energy: -126.611326 where: bonds (distance) C4'-P energy: -22.668 bonds (distance) P-C4' energy: -21.351 flat angles C4'-P-C4' energy: -25.781 flat angles P-C4'-P energy: -19.186 tors. eta vs tors. theta energy: -37.626 Dist. restrs. and SS energy: 1.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -508.520612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.520612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.931905 (E_RNA) where: Base-Base interactions energy: -393.626 where: short stacking energy: -151.401 Base-Backbone interact. energy: 1.391 local terms energy: -116.696707 where: bonds (distance) C4'-P energy: -11.181 bonds (distance) P-C4' energy: -16.719 flat angles C4'-P-C4' energy: -30.659 flat angles P-C4'-P energy: -18.122 tors. eta vs tors. theta energy: -40.017 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -489.951300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.951300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.070217 (E_RNA) where: Base-Base interactions energy: -364.606 where: short stacking energy: -140.825 Base-Backbone interact. energy: -1.103 local terms energy: -126.361337 where: bonds (distance) C4'-P energy: -20.010 bonds (distance) P-C4' energy: -14.397 flat angles C4'-P-C4' energy: -28.323 flat angles P-C4'-P energy: -26.660 tors. eta vs tors. theta energy: -36.972 Dist. restrs. and SS energy: 2.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -613.791645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.791645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.133753 (E_RNA) where: Base-Base interactions energy: -445.775 where: short stacking energy: -175.975 Base-Backbone interact. energy: -0.041 local terms energy: -168.317572 where: bonds (distance) C4'-P energy: -31.083 bonds (distance) P-C4' energy: -25.116 flat angles C4'-P-C4' energy: -32.325 flat angles P-C4'-P energy: -29.370 tors. eta vs tors. theta energy: -50.423 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: 9 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -596.232735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.232735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.382384 (E_RNA) where: Base-Base interactions energy: -432.371 where: short stacking energy: -165.185 Base-Backbone interact. energy: -0.240 local terms energy: -163.771552 where: bonds (distance) C4'-P energy: -29.961 bonds (distance) P-C4' energy: -24.554 flat angles C4'-P-C4' energy: -32.750 flat angles P-C4'-P energy: -26.832 tors. eta vs tors. theta energy: -49.674 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: 7 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -596.744736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.744736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.909413 (E_RNA) where: Base-Base interactions energy: -439.627 where: short stacking energy: -168.470 Base-Backbone interact. energy: -0.167 local terms energy: -157.114989 where: bonds (distance) C4'-P energy: -26.761 bonds (distance) P-C4' energy: -25.942 flat angles C4'-P-C4' energy: -34.072 flat angles P-C4'-P energy: -19.598 tors. eta vs tors. theta energy: -50.741 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -531.369881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.369881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.050392 (E_RNA) where: Base-Base interactions energy: -385.538 where: short stacking energy: -140.376 Base-Backbone interact. energy: -0.478 local terms energy: -146.034641 where: bonds (distance) C4'-P energy: -25.582 bonds (distance) P-C4' energy: -25.691 flat angles C4'-P-C4' energy: -31.756 flat angles P-C4'-P energy: -24.541 tors. eta vs tors. theta energy: -38.465 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: 5, replica: 4 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -542.173952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.173952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.689079 (E_RNA) where: Base-Base interactions energy: -399.445 where: short stacking energy: -151.621 Base-Backbone interact. energy: -0.169 local terms energy: -143.074209 where: bonds (distance) C4'-P energy: -20.203 bonds (distance) P-C4' energy: -28.112 flat angles C4'-P-C4' energy: -34.450 flat angles P-C4'-P energy: -19.188 tors. eta vs tors. theta energy: -41.122 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: 149 Temperature: 1.150000 Total energy: -516.921782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.921782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.998418 (E_RNA) where: Base-Base interactions energy: -389.906 where: short stacking energy: -145.100 Base-Backbone interact. energy: -0.449 local terms energy: -131.642956 where: bonds (distance) C4'-P energy: -23.887 bonds (distance) P-C4' energy: -22.305 flat angles C4'-P-C4' energy: -27.607 flat angles P-C4'-P energy: -21.930 tors. eta vs tors. theta energy: -35.913 Dist. restrs. and SS energy: 5.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -525.499469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.499469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.605168 (E_RNA) where: Base-Base interactions energy: -384.817 where: short stacking energy: -139.038 Base-Backbone interact. energy: 1.796 local terms energy: -143.584512 where: bonds (distance) C4'-P energy: -16.306 bonds (distance) P-C4' energy: -31.125 flat angles C4'-P-C4' energy: -29.968 flat angles P-C4'-P energy: -20.283 tors. eta vs tors. theta energy: -45.903 Dist. restrs. and SS energy: 1.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -493.553277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.553277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.919845 (E_RNA) where: Base-Base interactions energy: -377.136 where: short stacking energy: -136.133 Base-Backbone interact. energy: 2.415 local terms energy: -119.199214 where: bonds (distance) C4'-P energy: -28.594 bonds (distance) P-C4' energy: -23.574 flat angles C4'-P-C4' energy: -18.796 flat angles P-C4'-P energy: -13.253 tors. eta vs tors. theta energy: -34.981 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -496.046435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.046435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.458420 (E_RNA) where: Base-Base interactions energy: -372.872 where: short stacking energy: -138.636 Base-Backbone interact. energy: 4.629 local terms energy: -131.216319 where: bonds (distance) C4'-P energy: -17.326 bonds (distance) P-C4' energy: -28.779 flat angles C4'-P-C4' energy: -25.844 flat angles P-C4'-P energy: -21.722 tors. eta vs tors. theta energy: -37.545 Dist. restrs. and SS energy: 3.412 (S_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: 149 Temperature: 1.350000 Total energy: -477.429491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.429491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.097714 (E_RNA) where: Base-Base interactions energy: -365.775 where: short stacking energy: -140.818 Base-Backbone interact. energy: 1.325 local terms energy: -116.647647 where: bonds (distance) C4'-P energy: -15.011 bonds (distance) P-C4' energy: -21.750 flat angles C4'-P-C4' energy: -24.129 flat angles P-C4'-P energy: -15.944 tors. eta vs tors. theta energy: -39.814 Dist. restrs. and SS energy: 3.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -606.832650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.832650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.023753 (E_RNA) where: Base-Base interactions energy: -436.185 where: short stacking energy: -159.307 Base-Backbone interact. energy: -0.122 local terms energy: -170.716005 where: bonds (distance) C4'-P energy: -31.319 bonds (distance) P-C4' energy: -32.973 flat angles C4'-P-C4' energy: -33.715 flat angles P-C4'-P energy: -22.758 tors. eta vs tors. theta energy: -49.950 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -598.306324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.306324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.382546 (E_RNA) where: Base-Base interactions energy: -443.952 where: short stacking energy: -171.442 Base-Backbone interact. energy: -0.001 local terms energy: -155.506058 where: bonds (distance) C4'-P energy: -25.385 bonds (distance) P-C4' energy: -25.210 flat angles C4'-P-C4' energy: -30.527 flat angles P-C4'-P energy: -23.569 tors. eta vs tors. theta energy: -50.815 Dist. restrs. and SS energy: 0.076 (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: 7 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -594.735635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.735635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.122632 (E_RNA) where: Base-Base interactions energy: -433.367 where: short stacking energy: -169.880 Base-Backbone interact. energy: -0.002 local terms energy: -161.753840 where: bonds (distance) C4'-P energy: -29.713 bonds (distance) P-C4' energy: -24.408 flat angles C4'-P-C4' energy: -32.128 flat angles P-C4'-P energy: -25.505 tors. eta vs tors. theta energy: -50.000 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -536.196994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.196994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.152043 (E_RNA) where: Base-Base interactions energy: -394.779 where: short stacking energy: -145.625 Base-Backbone interact. energy: -0.400 local terms energy: -146.142275 where: bonds (distance) C4'-P energy: -22.791 bonds (distance) P-C4' energy: -32.158 flat angles C4'-P-C4' energy: -28.503 flat angles P-C4'-P energy: -22.490 tors. eta vs tors. theta energy: -40.201 Dist. restrs. and SS energy: 3.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.169 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -531.884846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.884846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.772546 (E_RNA) where: Base-Base interactions energy: -394.542 where: short stacking energy: -145.996 Base-Backbone interact. energy: -0.326 local terms energy: -137.905041 where: bonds (distance) C4'-P energy: -22.865 bonds (distance) P-C4' energy: -23.365 flat angles C4'-P-C4' energy: -30.109 flat angles P-C4'-P energy: -24.159 tors. eta vs tors. theta energy: -37.407 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -540.727815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.727815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.338990 (E_RNA) where: Base-Base interactions energy: -399.551 where: short stacking energy: -151.434 Base-Backbone interact. energy: 0.063 local terms energy: -141.851230 where: bonds (distance) C4'-P energy: -21.105 bonds (distance) P-C4' energy: -28.078 flat angles C4'-P-C4' energy: -30.603 flat angles P-C4'-P energy: -19.134 tors. eta vs tors. theta energy: -42.931 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: 7, replica: 5 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -526.288602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.288602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.921154 (E_RNA) where: Base-Base interactions energy: -394.922 where: short stacking energy: -136.640 Base-Backbone interact. energy: -0.817 local terms energy: -131.181838 where: bonds (distance) C4'-P energy: -23.769 bonds (distance) P-C4' energy: -27.657 flat angles C4'-P-C4' energy: -21.690 flat angles P-C4'-P energy: -19.929 tors. eta vs tors. theta energy: -38.137 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -505.341859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.341859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.710917 (E_RNA) where: Base-Base interactions energy: -380.446 where: short stacking energy: -139.358 Base-Backbone interact. energy: 2.281 local terms energy: -129.545093 where: bonds (distance) C4'-P energy: -11.915 bonds (distance) P-C4' energy: -28.501 flat angles C4'-P-C4' energy: -27.541 flat angles P-C4'-P energy: -22.382 tors. eta vs tors. theta energy: -39.207 Dist. restrs. and SS energy: 2.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -509.074232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.074232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.424802 (E_RNA) where: Base-Base interactions energy: -377.891 where: short stacking energy: -139.508 Base-Backbone interact. energy: -0.418 local terms energy: -134.668254 where: bonds (distance) C4'-P energy: -22.599 bonds (distance) P-C4' energy: -21.284 flat angles C4'-P-C4' energy: -32.026 flat angles P-C4'-P energy: -22.869 tors. eta vs tors. theta energy: -35.890 Dist. restrs. and SS energy: 2.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.552 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -505.421851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.421851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.929359 (E_RNA) where: Base-Base interactions energy: -370.791 where: short stacking energy: -137.822 Base-Backbone interact. energy: -0.390 local terms energy: -134.748854 where: bonds (distance) C4'-P energy: -22.298 bonds (distance) P-C4' energy: -28.280 flat angles C4'-P-C4' energy: -25.415 flat angles P-C4'-P energy: -21.049 tors. eta vs tors. theta energy: -37.707 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: 1 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -606.100007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.100007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.488057 (E_RNA) where: Base-Base interactions energy: -439.575 where: short stacking energy: -169.418 Base-Backbone interact. energy: -0.001 local terms energy: -166.911432 where: bonds (distance) C4'-P energy: -26.952 bonds (distance) P-C4' energy: -33.643 flat angles C4'-P-C4' energy: -31.540 flat angles P-C4'-P energy: -24.399 tors. eta vs tors. theta energy: -50.378 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -598.659716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.659716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.018839 (E_RNA) where: Base-Base interactions energy: -431.013 where: short stacking energy: -163.184 Base-Backbone interact. energy: -0.002 local terms energy: -168.003960 where: bonds (distance) C4'-P energy: -31.654 bonds (distance) P-C4' energy: -29.866 flat angles C4'-P-C4' energy: -34.214 flat angles P-C4'-P energy: -22.783 tors. eta vs tors. theta energy: -49.487 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: 3, replica: 9 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -596.261513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.261513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.443547 (E_RNA) where: Base-Base interactions energy: -432.860 where: short stacking energy: -166.731 Base-Backbone interact. energy: -0.589 local terms energy: -163.268650 where: bonds (distance) C4'-P energy: -28.795 bonds (distance) P-C4' energy: -26.081 flat angles C4'-P-C4' energy: -34.861 flat angles P-C4'-P energy: -23.300 tors. eta vs tors. theta energy: -50.232 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.274 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -544.055601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.055601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.345982 (E_RNA) where: Base-Base interactions energy: -397.989 where: short stacking energy: -146.544 Base-Backbone interact. energy: 2.243 local terms energy: -149.597648 where: bonds (distance) C4'-P energy: -30.288 bonds (distance) P-C4' energy: -31.043 flat angles C4'-P-C4' energy: -29.569 flat angles P-C4'-P energy: -17.113 tors. eta vs tors. theta energy: -41.584 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.998 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -529.150644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.150644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.738582 (E_RNA) where: Base-Base interactions energy: -388.087 where: short stacking energy: -142.864 Base-Backbone interact. energy: -0.221 local terms energy: -143.430780 where: bonds (distance) C4'-P energy: -23.197 bonds (distance) P-C4' energy: -27.555 flat angles C4'-P-C4' energy: -27.871 flat angles P-C4'-P energy: -24.144 tors. eta vs tors. theta energy: -40.664 Dist. restrs. and SS energy: 2.588 (S_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: 151 Temperature: 1.150000 Total energy: -564.742681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.742681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.086437 (E_RNA) where: Base-Base interactions energy: -407.129 where: short stacking energy: -146.892 Base-Backbone interact. energy: -0.494 local terms energy: -157.463441 where: bonds (distance) C4'-P energy: -27.199 bonds (distance) P-C4' energy: -21.191 flat angles C4'-P-C4' energy: -36.833 flat angles P-C4'-P energy: -25.611 tors. eta vs tors. theta energy: -46.630 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: 4 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -538.052411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.052411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.614881 (E_RNA) where: Base-Base interactions energy: -397.778 where: short stacking energy: -151.097 Base-Backbone interact. energy: 0.652 local terms energy: -142.489180 where: bonds (distance) C4'-P energy: -18.602 bonds (distance) P-C4' energy: -29.271 flat angles C4'-P-C4' energy: -32.801 flat angles P-C4'-P energy: -20.243 tors. eta vs tors. theta energy: -41.571 Dist. restrs. and SS energy: 1.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -493.723974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.723974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.216982 (E_RNA) where: Base-Base interactions energy: -365.770 where: short stacking energy: -134.030 Base-Backbone interact. energy: -0.118 local terms energy: -129.328856 where: bonds (distance) C4'-P energy: -22.140 bonds (distance) P-C4' energy: -27.121 flat angles C4'-P-C4' energy: -26.890 flat angles P-C4'-P energy: -19.132 tors. eta vs tors. theta energy: -34.046 Dist. restrs. and SS energy: 1.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -495.251618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.251618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.804432 (E_RNA) where: Base-Base interactions energy: -369.924 where: short stacking energy: -144.338 Base-Backbone interact. energy: 1.655 local terms energy: -128.534755 where: bonds (distance) C4'-P energy: -18.671 bonds (distance) P-C4' energy: -27.960 flat angles C4'-P-C4' energy: -26.724 flat angles P-C4'-P energy: -17.474 tors. eta vs tors. theta energy: -37.705 Dist. restrs. and SS energy: 1.553 (S_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: 151 Temperature: 1.350000 Total energy: -474.021370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.021370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.101270 (E_RNA) where: Base-Base interactions energy: -349.281 where: short stacking energy: -125.418 Base-Backbone interact. energy: -0.376 local terms energy: -128.443715 where: bonds (distance) C4'-P energy: -26.620 bonds (distance) P-C4' energy: -17.909 flat angles C4'-P-C4' energy: -28.818 flat angles P-C4'-P energy: -20.325 tors. eta vs tors. theta energy: -34.772 Dist. restrs. and SS energy: 4.080 (S_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: -609.835488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.835488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.059379 (E_RNA) where: Base-Base interactions energy: -447.132 where: short stacking energy: -172.863 Base-Backbone interact. energy: -0.001 local terms energy: -162.926886 where: bonds (distance) C4'-P energy: -29.498 bonds (distance) P-C4' energy: -26.062 flat angles C4'-P-C4' energy: -32.213 flat angles P-C4'-P energy: -22.486 tors. eta vs tors. theta energy: -52.668 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: 1 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -598.978951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.978951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.611282 (E_RNA) where: Base-Base interactions energy: -436.254 where: short stacking energy: -170.084 Base-Backbone interact. energy: -0.003 local terms energy: -163.354818 where: bonds (distance) C4'-P energy: -27.415 bonds (distance) P-C4' energy: -30.148 flat angles C4'-P-C4' energy: -34.740 flat angles P-C4'-P energy: -20.276 tors. eta vs tors. theta energy: -50.776 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: 3, replica: 3 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -556.400106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.400106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.761978 (E_RNA) where: Base-Base interactions energy: -411.378 where: short stacking energy: -154.269 Base-Backbone interact. energy: -0.740 local terms energy: -144.869225 where: bonds (distance) C4'-P energy: -29.037 bonds (distance) P-C4' energy: -21.750 flat angles C4'-P-C4' energy: -28.810 flat angles P-C4'-P energy: -22.446 tors. eta vs tors. theta energy: -42.826 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -576.557353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.557353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.881698 (E_RNA) where: Base-Base interactions energy: -430.640 where: short stacking energy: -168.002 Base-Backbone interact. energy: -0.001 local terms energy: -146.241347 where: bonds (distance) C4'-P energy: -23.907 bonds (distance) P-C4' energy: -25.004 flat angles C4'-P-C4' energy: -30.469 flat angles P-C4'-P energy: -18.389 tors. eta vs tors. theta energy: -48.472 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -558.834124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.834124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.139035 (E_RNA) where: Base-Base interactions energy: -411.349 where: short stacking energy: -157.764 Base-Backbone interact. energy: -0.263 local terms energy: -150.439728 where: bonds (distance) C4'-P energy: -22.739 bonds (distance) P-C4' energy: -30.622 flat angles C4'-P-C4' energy: -30.990 flat angles P-C4'-P energy: -20.989 tors. eta vs tors. theta energy: -45.100 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.913 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -529.415445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.415445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.132332 (E_RNA) where: Base-Base interactions energy: -392.442 where: short stacking energy: -143.599 Base-Backbone interact. energy: 0.601 local terms energy: -140.291855 where: bonds (distance) C4'-P energy: -24.236 bonds (distance) P-C4' energy: -23.438 flat angles C4'-P-C4' energy: -30.403 flat angles P-C4'-P energy: -24.677 tors. eta vs tors. theta energy: -37.538 Dist. restrs. and SS energy: 2.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -521.541240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.541240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.723329 (E_RNA) where: Base-Base interactions energy: -395.190 where: short stacking energy: -148.378 Base-Backbone interact. energy: 0.028 local terms energy: -127.561522 where: bonds (distance) C4'-P energy: -23.561 bonds (distance) P-C4' energy: -17.166 flat angles C4'-P-C4' energy: -24.406 flat angles P-C4'-P energy: -22.468 tors. eta vs tors. theta energy: -39.962 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: 8, replica: 2 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -503.241550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.241550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.975183 (E_RNA) where: Base-Base interactions energy: -367.530 where: short stacking energy: -130.780 Base-Backbone interact. energy: -0.839 local terms energy: -137.605768 where: bonds (distance) C4'-P energy: -19.126 bonds (distance) P-C4' energy: -32.172 flat angles C4'-P-C4' energy: -29.950 flat angles P-C4'-P energy: -19.553 tors. eta vs tors. theta energy: -36.805 Dist. restrs. and SS energy: 2.734 (S_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: 152 Temperature: 1.300000 Total energy: -499.879678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.879678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.793537 (E_RNA) where: Base-Base interactions energy: -383.940 where: short stacking energy: -136.081 Base-Backbone interact. energy: 0.504 local terms energy: -117.357545 where: bonds (distance) C4'-P energy: -19.315 bonds (distance) P-C4' energy: -15.921 flat angles C4'-P-C4' energy: -27.618 flat angles P-C4'-P energy: -18.105 tors. eta vs tors. theta energy: -36.399 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: 10, replica: 8 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -465.630752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.630752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.633237 (E_RNA) where: Base-Base interactions energy: -354.177 where: short stacking energy: -129.469 Base-Backbone interact. energy: -0.649 local terms energy: -112.807447 where: bonds (distance) C4'-P energy: -15.098 bonds (distance) P-C4' energy: -27.301 flat angles C4'-P-C4' energy: -26.017 flat angles P-C4'-P energy: -10.654 tors. eta vs tors. theta energy: -33.736 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: 1, replica: 7 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -606.168424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.168424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.424273 (E_RNA) where: Base-Base interactions energy: -435.397 where: short stacking energy: -169.642 Base-Backbone interact. energy: -0.000 local terms energy: -171.026413 where: bonds (distance) C4'-P energy: -28.461 bonds (distance) P-C4' energy: -30.504 flat angles C4'-P-C4' energy: -34.856 flat angles P-C4'-P energy: -25.180 tors. eta vs tors. theta energy: -52.025 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: 1 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -596.404484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.404484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.531795 (E_RNA) where: Base-Base interactions energy: -436.714 where: short stacking energy: -166.569 Base-Backbone interact. energy: -0.042 local terms energy: -159.776013 where: bonds (distance) C4'-P energy: -29.986 bonds (distance) P-C4' energy: -29.712 flat angles C4'-P-C4' energy: -27.220 flat angles P-C4'-P energy: -23.224 tors. eta vs tors. theta energy: -49.634 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: 3 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -560.270981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.270981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.683704 (E_RNA) where: Base-Base interactions energy: -411.401 where: short stacking energy: -153.794 Base-Backbone interact. energy: 0.425 local terms energy: -150.707630 where: bonds (distance) C4'-P energy: -29.402 bonds (distance) P-C4' energy: -28.159 flat angles C4'-P-C4' energy: -30.053 flat angles P-C4'-P energy: -23.581 tors. eta vs tors. theta energy: -39.513 Dist. restrs. and SS energy: 1.413 (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: 9 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -575.440503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.440503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.063857 (E_RNA) where: Base-Base interactions energy: -426.175 where: short stacking energy: -165.489 Base-Backbone interact. energy: -0.001 local terms energy: -149.887620 where: bonds (distance) C4'-P energy: -20.908 bonds (distance) P-C4' energy: -25.302 flat angles C4'-P-C4' energy: -33.285 flat angles P-C4'-P energy: -25.526 tors. eta vs tors. theta energy: -44.868 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -561.461212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.461212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.910999 (E_RNA) where: Base-Base interactions energy: -415.489 where: short stacking energy: -153.301 Base-Backbone interact. energy: -0.329 local terms energy: -146.164680 where: bonds (distance) C4'-P energy: -25.526 bonds (distance) P-C4' energy: -24.282 flat angles C4'-P-C4' energy: -29.445 flat angles P-C4'-P energy: -22.495 tors. eta vs tors. theta energy: -44.417 Dist. restrs. and SS energy: 0.450 (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: 153 Temperature: 1.150000 Total energy: -523.719707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.719707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.114912 (E_RNA) where: Base-Base interactions energy: -392.204 where: short stacking energy: -143.828 Base-Backbone interact. energy: 1.260 local terms energy: -133.171212 where: bonds (distance) C4'-P energy: -13.417 bonds (distance) P-C4' energy: -23.004 flat angles C4'-P-C4' energy: -32.014 flat angles P-C4'-P energy: -25.288 tors. eta vs tors. theta energy: -39.448 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -528.338790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.338790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.228506 (E_RNA) where: Base-Base interactions energy: -391.638 where: short stacking energy: -150.071 Base-Backbone interact. energy: -1.285 local terms energy: -136.306299 where: bonds (distance) C4'-P energy: -23.199 bonds (distance) P-C4' energy: -27.971 flat angles C4'-P-C4' energy: -29.236 flat angles P-C4'-P energy: -16.775 tors. eta vs tors. theta energy: -39.125 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -505.683768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.683768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.221959 (E_RNA) where: Base-Base interactions energy: -376.927 where: short stacking energy: -139.861 Base-Backbone interact. energy: -0.114 local terms energy: -130.181111 where: bonds (distance) C4'-P energy: -23.780 bonds (distance) P-C4' energy: -21.213 flat angles C4'-P-C4' energy: -30.401 flat angles P-C4'-P energy: -17.858 tors. eta vs tors. theta energy: -36.929 Dist. restrs. and SS energy: 1.538 (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: 2 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -508.520018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.520018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.255278 (E_RNA) where: Base-Base interactions energy: -373.872 where: short stacking energy: -146.342 Base-Backbone interact. energy: -0.285 local terms energy: -136.098847 where: bonds (distance) C4'-P energy: -23.438 bonds (distance) P-C4' energy: -27.340 flat angles C4'-P-C4' energy: -31.907 flat angles P-C4'-P energy: -18.620 tors. eta vs tors. theta energy: -34.794 Dist. restrs. and SS energy: 1.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -463.165852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.165852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.897397 (E_RNA) where: Base-Base interactions energy: -352.188 where: short stacking energy: -132.328 Base-Backbone interact. energy: 0.742 local terms energy: -113.452007 where: bonds (distance) C4'-P energy: -19.081 bonds (distance) P-C4' energy: -18.214 flat angles C4'-P-C4' energy: -23.813 flat angles P-C4'-P energy: -15.234 tors. eta vs tors. theta energy: -37.111 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: 7 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -612.557380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.557380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.156813 (E_RNA) where: Base-Base interactions energy: -443.678 where: short stacking energy: -172.622 Base-Backbone interact. energy: -0.000 local terms energy: -169.478421 where: bonds (distance) C4'-P energy: -27.774 bonds (distance) P-C4' energy: -32.119 flat angles C4'-P-C4' energy: -32.308 flat angles P-C4'-P energy: -26.850 tors. eta vs tors. theta energy: -50.426 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -606.193311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.193311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.272101 (E_RNA) where: Base-Base interactions energy: -439.877 where: short stacking energy: -166.455 Base-Backbone interact. energy: -0.000 local terms energy: -166.394612 where: bonds (distance) C4'-P energy: -29.874 bonds (distance) P-C4' energy: -29.244 flat angles C4'-P-C4' energy: -31.515 flat angles P-C4'-P energy: -25.357 tors. eta vs tors. theta energy: -50.404 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: 9 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -589.710879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.710879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.887151 (E_RNA) where: Base-Base interactions energy: -433.700 where: short stacking energy: -168.066 Base-Backbone interact. energy: -0.333 local terms energy: -155.854091 where: bonds (distance) C4'-P energy: -26.529 bonds (distance) P-C4' energy: -26.937 flat angles C4'-P-C4' energy: -32.103 flat angles P-C4'-P energy: -18.198 tors. eta vs tors. theta energy: -52.087 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: 154 Temperature: 1.050000 Total energy: -541.839986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.839986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.156423 (E_RNA) where: Base-Base interactions energy: -402.078 where: short stacking energy: -148.808 Base-Backbone interact. energy: 5.991 local terms energy: -146.069638 where: bonds (distance) C4'-P energy: -23.697 bonds (distance) P-C4' energy: -27.931 flat angles C4'-P-C4' energy: -32.709 flat angles P-C4'-P energy: -20.672 tors. eta vs tors. theta energy: -41.061 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: 5 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -566.359144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.359144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.453800 (E_RNA) where: Base-Base interactions energy: -426.144 where: short stacking energy: -159.664 Base-Backbone interact. energy: -0.433 local terms energy: -139.876910 where: bonds (distance) C4'-P energy: -25.117 bonds (distance) P-C4' energy: -20.031 flat angles C4'-P-C4' energy: -28.183 flat angles P-C4'-P energy: -20.809 tors. eta vs tors. theta energy: -45.737 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -519.471018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.471018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.064247 (E_RNA) where: Base-Base interactions energy: -388.165 where: short stacking energy: -142.927 Base-Backbone interact. energy: -0.537 local terms energy: -131.362968 where: bonds (distance) C4'-P energy: -22.220 bonds (distance) P-C4' energy: -23.173 flat angles C4'-P-C4' energy: -26.656 flat angles P-C4'-P energy: -21.147 tors. eta vs tors. theta energy: -38.167 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: 7, replica: 6 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -525.709123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.709123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.332398 (E_RNA) where: Base-Base interactions energy: -382.615 where: short stacking energy: -139.742 Base-Backbone interact. energy: 1.914 local terms energy: -145.632072 where: bonds (distance) C4'-P energy: -22.693 bonds (distance) P-C4' energy: -30.156 flat angles C4'-P-C4' energy: -29.386 flat angles P-C4'-P energy: -21.235 tors. eta vs tors. theta energy: -42.163 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: 8, replica: 4 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -505.136510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.136510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.408848 (E_RNA) where: Base-Base interactions energy: -371.367 where: short stacking energy: -143.314 Base-Backbone interact. energy: -0.317 local terms energy: -134.724656 where: bonds (distance) C4'-P energy: -25.198 bonds (distance) P-C4' energy: -24.021 flat angles C4'-P-C4' energy: -27.426 flat angles P-C4'-P energy: -17.518 tors. eta vs tors. theta energy: -40.562 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: 9, replica: 8 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -478.039504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.039504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.083838 (E_RNA) where: Base-Base interactions energy: -358.980 where: short stacking energy: -132.226 Base-Backbone interact. energy: 0.459 local terms energy: -120.563017 where: bonds (distance) C4'-P energy: -22.929 bonds (distance) P-C4' energy: -21.679 flat angles C4'-P-C4' energy: -23.632 flat angles P-C4'-P energy: -18.416 tors. eta vs tors. theta energy: -33.908 Dist. restrs. and SS energy: 1.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -483.932232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.932232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.738520 (E_RNA) where: Base-Base interactions energy: -367.748 where: short stacking energy: -135.235 Base-Backbone interact. energy: 1.731 local terms energy: -118.721267 where: bonds (distance) C4'-P energy: -21.518 bonds (distance) P-C4' energy: -21.317 flat angles C4'-P-C4' energy: -26.600 flat angles P-C4'-P energy: -15.016 tors. eta vs tors. theta energy: -34.271 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -607.955995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.955995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.327217 (E_RNA) where: Base-Base interactions energy: -445.592 where: short stacking energy: -176.322 Base-Backbone interact. energy: -0.280 local terms energy: -162.455123 where: bonds (distance) C4'-P energy: -22.823 bonds (distance) P-C4' energy: -30.589 flat angles C4'-P-C4' energy: -34.008 flat angles P-C4'-P energy: -24.180 tors. eta vs tors. theta energy: -50.856 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -603.522122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.522122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.589898 (E_RNA) where: Base-Base interactions energy: -440.283 where: short stacking energy: -171.931 Base-Backbone interact. energy: -0.001 local terms energy: -163.306352 where: bonds (distance) C4'-P energy: -30.202 bonds (distance) P-C4' energy: -26.870 flat angles C4'-P-C4' energy: -32.482 flat angles P-C4'-P energy: -25.859 tors. eta vs tors. theta energy: -47.894 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -593.425536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.425536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.813143 (E_RNA) where: Base-Base interactions energy: -433.837 where: short stacking energy: -166.878 Base-Backbone interact. energy: -0.002 local terms energy: -159.974369 where: bonds (distance) C4'-P energy: -29.150 bonds (distance) P-C4' energy: -27.355 flat angles C4'-P-C4' energy: -29.844 flat angles P-C4'-P energy: -24.464 tors. eta vs tors. theta energy: -49.162 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: 5 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -575.068453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.068453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.368771 (E_RNA) where: Base-Base interactions energy: -419.537 where: short stacking energy: -160.290 Base-Backbone interact. energy: -0.329 local terms energy: -155.503270 where: bonds (distance) C4'-P energy: -27.819 bonds (distance) P-C4' energy: -26.841 flat angles C4'-P-C4' energy: -29.281 flat angles P-C4'-P energy: -25.435 tors. eta vs tors. theta energy: -46.127 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -538.380053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.380053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.822726 (E_RNA) where: Base-Base interactions energy: -395.000 where: short stacking energy: -151.253 Base-Backbone interact. energy: 1.804 local terms energy: -145.625954 where: bonds (distance) C4'-P energy: -24.426 bonds (distance) P-C4' energy: -26.036 flat angles C4'-P-C4' energy: -28.943 flat angles P-C4'-P energy: -22.356 tors. eta vs tors. theta energy: -43.864 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: 6 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -545.756605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.756605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.121141 (E_RNA) where: Base-Base interactions energy: -401.308 where: short stacking energy: -148.817 Base-Backbone interact. energy: 1.246 local terms energy: -146.059174 where: bonds (distance) C4'-P energy: -25.890 bonds (distance) P-C4' energy: -27.116 flat angles C4'-P-C4' energy: -31.448 flat angles P-C4'-P energy: -20.087 tors. eta vs tors. theta energy: -41.518 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: 155 Temperature: 1.200000 Total energy: -508.306391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.306391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.048278 (E_RNA) where: Base-Base interactions energy: -373.796 where: short stacking energy: -143.250 Base-Backbone interact. energy: 0.588 local terms energy: -138.839872 where: bonds (distance) C4'-P energy: -25.751 bonds (distance) P-C4' energy: -30.142 flat angles C4'-P-C4' energy: -27.858 flat angles P-C4'-P energy: -17.902 tors. eta vs tors. theta energy: -37.187 Dist. restrs. and SS energy: 3.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -515.389567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.389567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.755189 (E_RNA) where: Base-Base interactions energy: -395.768 where: short stacking energy: -151.422 Base-Backbone interact. energy: 3.148 local terms energy: -124.135274 where: bonds (distance) C4'-P energy: -19.673 bonds (distance) P-C4' energy: -22.583 flat angles C4'-P-C4' energy: -24.556 flat angles P-C4'-P energy: -16.881 tors. eta vs tors. theta energy: -40.442 Dist. restrs. and SS energy: 1.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -503.664521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.664521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.840372 (E_RNA) where: Base-Base interactions energy: -377.658 where: short stacking energy: -129.236 Base-Backbone interact. energy: -0.401 local terms energy: -127.781015 where: bonds (distance) C4'-P energy: -24.619 bonds (distance) P-C4' energy: -27.712 flat angles C4'-P-C4' energy: -27.130 flat angles P-C4'-P energy: -10.819 tors. eta vs tors. theta energy: -37.501 Dist. restrs. and SS energy: 2.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -478.279082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.279082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.727574 (E_RNA) where: Base-Base interactions energy: -366.874 where: short stacking energy: -141.261 Base-Backbone interact. energy: 2.608 local terms energy: -116.461723 where: bonds (distance) C4'-P energy: -21.208 bonds (distance) P-C4' energy: -22.998 flat angles C4'-P-C4' energy: -19.102 flat angles P-C4'-P energy: -16.211 tors. eta vs tors. theta energy: -36.943 Dist. restrs. and SS energy: 2.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -609.542036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.542036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.031367 (E_RNA) where: Base-Base interactions energy: -448.038 where: short stacking energy: -175.005 Base-Backbone interact. energy: -0.001 local terms energy: -161.992541 where: bonds (distance) C4'-P energy: -26.314 bonds (distance) P-C4' energy: -26.057 flat angles C4'-P-C4' energy: -31.821 flat angles P-C4'-P energy: -26.148 tors. eta vs tors. theta energy: -51.653 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -600.334836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.334836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.644161 (E_RNA) where: Base-Base interactions energy: -442.294 where: short stacking energy: -170.070 Base-Backbone interact. energy: -0.002 local terms energy: -158.347650 where: bonds (distance) C4'-P energy: -20.697 bonds (distance) P-C4' energy: -28.985 flat angles C4'-P-C4' energy: -34.144 flat angles P-C4'-P energy: -23.531 tors. eta vs tors. theta energy: -50.990 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: 156 Temperature: 1.000000 Total energy: -570.000868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.000868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.414310 (E_RNA) where: Base-Base interactions energy: -420.342 where: short stacking energy: -155.732 Base-Backbone interact. energy: -0.413 local terms energy: -149.658805 where: bonds (distance) C4'-P energy: -32.718 bonds (distance) P-C4' energy: -22.900 flat angles C4'-P-C4' energy: -29.620 flat angles P-C4'-P energy: -19.540 tors. eta vs tors. theta energy: -44.881 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: 1 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -579.700792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.700792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.266691 (E_RNA) where: Base-Base interactions energy: -422.091 where: short stacking energy: -161.809 Base-Backbone interact. energy: -0.002 local terms energy: -158.173513 where: bonds (distance) C4'-P energy: -25.207 bonds (distance) P-C4' energy: -29.318 flat angles C4'-P-C4' energy: -32.857 flat angles P-C4'-P energy: -21.410 tors. eta vs tors. theta energy: -49.382 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: 156 Temperature: 1.100000 Total energy: -545.232084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.232084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.464800 (E_RNA) where: Base-Base interactions energy: -401.495 where: short stacking energy: -146.991 Base-Backbone interact. energy: -0.308 local terms energy: -143.661066 where: bonds (distance) C4'-P energy: -17.272 bonds (distance) P-C4' energy: -27.710 flat angles C4'-P-C4' energy: -31.595 flat angles P-C4'-P energy: -24.749 tors. eta vs tors. theta energy: -42.335 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -522.660287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.660287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.269430 (E_RNA) where: Base-Base interactions energy: -389.156 where: short stacking energy: -148.934 Base-Backbone interact. energy: 1.941 local terms energy: -137.054871 where: bonds (distance) C4'-P energy: -15.634 bonds (distance) P-C4' energy: -29.063 flat angles C4'-P-C4' energy: -29.183 flat angles P-C4'-P energy: -23.913 tors. eta vs tors. theta energy: -39.263 Dist. restrs. and SS energy: 1.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -532.961141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.961141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.489886 (E_RNA) where: Base-Base interactions energy: -392.744 where: short stacking energy: -148.100 Base-Backbone interact. energy: 0.236 local terms energy: -140.981304 where: bonds (distance) C4'-P energy: -28.353 bonds (distance) P-C4' energy: -29.934 flat angles C4'-P-C4' energy: -25.662 flat angles P-C4'-P energy: -17.396 tors. eta vs tors. theta energy: -39.637 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: 8, replica: 10 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -523.502665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.502665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.246071 (E_RNA) where: Base-Base interactions energy: -385.273 where: short stacking energy: -143.018 Base-Backbone interact. energy: 0.176 local terms energy: -139.148907 where: bonds (distance) C4'-P energy: -24.505 bonds (distance) P-C4' energy: -21.808 flat angles C4'-P-C4' energy: -30.854 flat angles P-C4'-P energy: -23.251 tors. eta vs tors. theta energy: -38.730 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -497.992453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.992453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.178161 (E_RNA) where: Base-Base interactions energy: -362.888 where: short stacking energy: -138.041 Base-Backbone interact. energy: -0.450 local terms energy: -136.840423 where: bonds (distance) C4'-P energy: -23.812 bonds (distance) P-C4' energy: -30.914 flat angles C4'-P-C4' energy: -24.725 flat angles P-C4'-P energy: -18.024 tors. eta vs tors. theta energy: -39.366 Dist. restrs. and SS energy: 2.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -493.079080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.079080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.294242 (E_RNA) where: Base-Base interactions energy: -374.094 where: short stacking energy: -141.475 Base-Backbone interact. energy: -0.453 local terms energy: -119.747248 where: bonds (distance) C4'-P energy: -21.394 bonds (distance) P-C4' energy: -21.967 flat angles C4'-P-C4' energy: -20.228 flat angles P-C4'-P energy: -18.395 tors. eta vs tors. theta energy: -37.764 Dist. restrs. and SS energy: 1.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -607.208153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.208153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.519024 (E_RNA) where: Base-Base interactions energy: -441.739 where: short stacking energy: -172.821 Base-Backbone interact. energy: -0.007 local terms energy: -165.772478 where: bonds (distance) C4'-P energy: -27.419 bonds (distance) P-C4' energy: -34.607 flat angles C4'-P-C4' energy: -28.854 flat angles P-C4'-P energy: -25.595 tors. eta vs tors. theta energy: -49.298 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: 5 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -573.147348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.147348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.428808 (E_RNA) where: Base-Base interactions energy: -424.094 where: short stacking energy: -164.484 Base-Backbone interact. energy: -0.333 local terms energy: -149.002160 where: bonds (distance) C4'-P energy: -23.270 bonds (distance) P-C4' energy: -29.873 flat angles C4'-P-C4' energy: -29.237 flat angles P-C4'-P energy: -21.027 tors. eta vs tors. theta energy: -45.596 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -595.847769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.847769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.946089 (E_RNA) where: Base-Base interactions energy: -434.695 where: short stacking energy: -167.683 Base-Backbone interact. energy: -0.002 local terms energy: -161.491591 where: bonds (distance) C4'-P energy: -25.289 bonds (distance) P-C4' energy: -29.126 flat angles C4'-P-C4' energy: -30.332 flat angles P-C4'-P energy: -28.479 tors. eta vs tors. theta energy: -48.265 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.242 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -584.424984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.424984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.631097 (E_RNA) where: Base-Base interactions energy: -435.826 where: short stacking energy: -167.269 Base-Backbone interact. energy: -0.000 local terms energy: -149.468954 where: bonds (distance) C4'-P energy: -24.243 bonds (distance) P-C4' energy: -22.622 flat angles C4'-P-C4' energy: -33.050 flat angles P-C4'-P energy: -22.003 tors. eta vs tors. theta energy: -47.551 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.664 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -545.870386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.870386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.615445 (E_RNA) where: Base-Base interactions energy: -402.308 where: short stacking energy: -153.681 Base-Backbone interact. energy: 1.391 local terms energy: -145.698588 where: bonds (distance) C4'-P energy: -29.816 bonds (distance) P-C4' energy: -25.502 flat angles C4'-P-C4' energy: -30.534 flat angles P-C4'-P energy: -18.080 tors. eta vs tors. theta energy: -41.766 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: 6, replica: 4 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -543.324777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.324777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.123681 (E_RNA) where: Base-Base interactions energy: -402.999 where: short stacking energy: -153.861 Base-Backbone interact. energy: -0.683 local terms energy: -140.441834 where: bonds (distance) C4'-P energy: -22.299 bonds (distance) P-C4' energy: -22.547 flat angles C4'-P-C4' energy: -31.844 flat angles P-C4'-P energy: -25.691 tors. eta vs tors. theta energy: -38.060 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: 7, replica: 3 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -504.196488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.196488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.744912 (E_RNA) where: Base-Base interactions energy: -373.561 where: short stacking energy: -137.765 Base-Backbone interact. energy: -0.121 local terms energy: -131.063098 where: bonds (distance) C4'-P energy: -22.421 bonds (distance) P-C4' energy: -29.495 flat angles C4'-P-C4' energy: -25.557 flat angles P-C4'-P energy: -18.210 tors. eta vs tors. theta energy: -35.381 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: 8, replica: 10 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -489.231506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.231506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.928325 (E_RNA) where: Base-Base interactions energy: -366.861 where: short stacking energy: -132.446 Base-Backbone interact. energy: 1.116 local terms energy: -128.182999 where: bonds (distance) C4'-P energy: -23.082 bonds (distance) P-C4' energy: -27.304 flat angles C4'-P-C4' energy: -27.508 flat angles P-C4'-P energy: -13.260 tors. eta vs tors. theta energy: -37.029 Dist. restrs. and SS energy: 4.697 (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: 8 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -487.364580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.364580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.870592 (E_RNA) where: Base-Base interactions energy: -358.625 where: short stacking energy: -130.770 Base-Backbone interact. energy: -0.330 local terms energy: -128.915173 where: bonds (distance) C4'-P energy: -22.068 bonds (distance) P-C4' energy: -24.267 flat angles C4'-P-C4' energy: -25.286 flat angles P-C4'-P energy: -22.509 tors. eta vs tors. theta energy: -34.785 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -481.511027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.511027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.756217 (E_RNA) where: Base-Base interactions energy: -369.047 where: short stacking energy: -128.964 Base-Backbone interact. energy: -0.168 local terms energy: -113.541544 where: bonds (distance) C4'-P energy: -18.398 bonds (distance) P-C4' energy: -24.203 flat angles C4'-P-C4' energy: -19.329 flat angles P-C4'-P energy: -15.744 tors. eta vs tors. theta energy: -35.867 Dist. restrs. and SS energy: 1.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -616.381748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.381748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.823464 (E_RNA) where: Base-Base interactions energy: -446.914 where: short stacking energy: -173.674 Base-Backbone interact. energy: -0.122 local terms energy: -169.786894 where: bonds (distance) C4'-P energy: -28.433 bonds (distance) P-C4' energy: -29.874 flat angles C4'-P-C4' energy: -35.067 flat angles P-C4'-P energy: -24.262 tors. eta vs tors. theta energy: -52.151 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: 2, replica: 5 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -577.243845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.243845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.464480 (E_RNA) where: Base-Base interactions energy: -429.199 where: short stacking energy: -164.829 Base-Backbone interact. energy: -0.402 local terms energy: -148.000572 where: bonds (distance) C4'-P energy: -22.982 bonds (distance) P-C4' energy: -27.563 flat angles C4'-P-C4' energy: -27.639 flat angles P-C4'-P energy: -24.131 tors. eta vs tors. theta energy: -45.686 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -593.626266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.626266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.742856 (E_RNA) where: Base-Base interactions energy: -433.438 where: short stacking energy: -170.685 Base-Backbone interact. energy: -0.320 local terms energy: -159.984788 where: bonds (distance) C4'-P energy: -24.961 bonds (distance) P-C4' energy: -31.255 flat angles C4'-P-C4' energy: -33.427 flat angles P-C4'-P energy: -21.756 tors. eta vs tors. theta energy: -48.586 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: 4, replica: 1 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -581.818457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.818457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.343451 (E_RNA) where: Base-Base interactions energy: -424.213 where: short stacking energy: -167.946 Base-Backbone interact. energy: -0.001 local terms energy: -158.515672 where: bonds (distance) C4'-P energy: -28.300 bonds (distance) P-C4' energy: -27.392 flat angles C4'-P-C4' energy: -31.126 flat angles P-C4'-P energy: -23.263 tors. eta vs tors. theta energy: -48.434 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.386 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -541.582548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.582548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.711531 (E_RNA) where: Base-Base interactions energy: -397.096 where: short stacking energy: -155.036 Base-Backbone interact. energy: -1.353 local terms energy: -144.262679 where: bonds (distance) C4'-P energy: -17.630 bonds (distance) P-C4' energy: -30.096 flat angles C4'-P-C4' energy: -31.816 flat angles P-C4'-P energy: -24.599 tors. eta vs tors. theta energy: -40.122 Dist. restrs. and SS energy: 1.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -540.739067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.739067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.846807 (E_RNA) where: Base-Base interactions energy: -394.357 where: short stacking energy: -148.620 Base-Backbone interact. energy: -0.391 local terms energy: -147.098987 where: bonds (distance) C4'-P energy: -27.295 bonds (distance) P-C4' energy: -31.257 flat angles C4'-P-C4' energy: -29.200 flat angles P-C4'-P energy: -23.262 tors. eta vs tors. theta energy: -36.084 Dist. restrs. and SS energy: 1.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -500.039471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.039471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.799572 (E_RNA) where: Base-Base interactions energy: -369.547 where: short stacking energy: -132.994 Base-Backbone interact. energy: 1.393 local terms energy: -134.645780 where: bonds (distance) C4'-P energy: -26.654 bonds (distance) P-C4' energy: -18.783 flat angles C4'-P-C4' energy: -27.960 flat angles P-C4'-P energy: -24.235 tors. eta vs tors. theta energy: -37.014 Dist. restrs. and SS energy: 2.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -511.164885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.164885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.973154 (E_RNA) where: Base-Base interactions energy: -379.629 where: short stacking energy: -144.650 Base-Backbone interact. energy: 0.807 local terms energy: -136.151276 where: bonds (distance) C4'-P energy: -24.817 bonds (distance) P-C4' energy: -20.256 flat angles C4'-P-C4' energy: -28.691 flat angles P-C4'-P energy: -21.126 tors. eta vs tors. theta energy: -41.261 Dist. restrs. and SS energy: 3.808 (S_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: 158 Temperature: 1.300000 Total energy: -491.357829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.357829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.140637 (E_RNA) where: Base-Base interactions energy: -374.302 where: short stacking energy: -137.207 Base-Backbone interact. energy: 0.652 local terms energy: -119.490456 where: bonds (distance) C4'-P energy: -20.821 bonds (distance) P-C4' energy: -13.866 flat angles C4'-P-C4' energy: -26.956 flat angles P-C4'-P energy: -19.495 tors. eta vs tors. theta energy: -38.353 Dist. restrs. and SS energy: 1.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -497.246832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.246832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.244546 (E_RNA) where: Base-Base interactions energy: -373.010 where: short stacking energy: -143.270 Base-Backbone interact. energy: -0.353 local terms energy: -129.881714 where: bonds (distance) C4'-P energy: -24.185 bonds (distance) P-C4' energy: -19.492 flat angles C4'-P-C4' energy: -29.064 flat angles P-C4'-P energy: -20.880 tors. eta vs tors. theta energy: -36.262 Dist. restrs. and SS energy: 5.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -605.616655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.616655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.028962 (E_RNA) where: Base-Base interactions energy: -431.952 where: short stacking energy: -166.763 Base-Backbone interact. energy: -0.197 local terms energy: -173.879438 where: bonds (distance) C4'-P energy: -33.073 bonds (distance) P-C4' energy: -31.297 flat angles C4'-P-C4' energy: -32.652 flat angles P-C4'-P energy: -24.795 tors. eta vs tors. theta energy: -52.062 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: 2, replica: 5 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -578.251624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.251624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.437525 (E_RNA) where: Base-Base interactions energy: -427.298 where: short stacking energy: -163.525 Base-Backbone interact. energy: -0.375 local terms energy: -151.145118 where: bonds (distance) C4'-P energy: -26.936 bonds (distance) P-C4' energy: -28.115 flat angles C4'-P-C4' energy: -29.396 flat angles P-C4'-P energy: -21.365 tors. eta vs tors. theta energy: -45.333 Dist. restrs. and SS energy: 0.186 (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: 7 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -592.870257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.870257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.070494 (E_RNA) where: Base-Base interactions energy: -440.852 where: short stacking energy: -164.584 Base-Backbone interact. energy: -0.041 local terms energy: -152.177428 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -27.513 flat angles C4'-P-C4' energy: -32.150 flat angles P-C4'-P energy: -19.180 tors. eta vs tors. theta energy: -48.905 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: 1 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -602.840086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.840086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.224054 (E_RNA) where: Base-Base interactions energy: -440.340 where: short stacking energy: -168.721 Base-Backbone interact. energy: -0.018 local terms energy: -162.865925 where: bonds (distance) C4'-P energy: -25.539 bonds (distance) P-C4' energy: -27.569 flat angles C4'-P-C4' energy: -34.618 flat angles P-C4'-P energy: -23.875 tors. eta vs tors. theta energy: -51.265 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -544.692653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.692653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.051019 (E_RNA) where: Base-Base interactions energy: -397.982 where: short stacking energy: -147.836 Base-Backbone interact. energy: -0.589 local terms energy: -146.480010 where: bonds (distance) C4'-P energy: -22.194 bonds (distance) P-C4' energy: -28.011 flat angles C4'-P-C4' energy: -32.969 flat angles P-C4'-P energy: -21.392 tors. eta vs tors. theta energy: -41.913 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -533.679230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.679230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.918272 (E_RNA) where: Base-Base interactions energy: -391.786 where: short stacking energy: -138.532 Base-Backbone interact. energy: 1.318 local terms energy: -143.450184 where: bonds (distance) C4'-P energy: -25.389 bonds (distance) P-C4' energy: -29.552 flat angles C4'-P-C4' energy: -30.538 flat angles P-C4'-P energy: -17.377 tors. eta vs tors. theta energy: -40.594 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: 159 Temperature: 1.200000 Total energy: -501.245832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.245832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.274523 (E_RNA) where: Base-Base interactions energy: -356.537 where: short stacking energy: -124.898 Base-Backbone interact. energy: -0.143 local terms energy: -147.594774 where: bonds (distance) C4'-P energy: -26.537 bonds (distance) P-C4' energy: -23.771 flat angles C4'-P-C4' energy: -33.012 flat angles P-C4'-P energy: -24.923 tors. eta vs tors. theta energy: -39.353 Dist. restrs. and SS energy: 3.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -511.396786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.396786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.722958 (E_RNA) where: Base-Base interactions energy: -379.475 where: short stacking energy: -135.331 Base-Backbone interact. energy: -1.467 local terms energy: -130.780374 where: bonds (distance) C4'-P energy: -25.687 bonds (distance) P-C4' energy: -24.456 flat angles C4'-P-C4' energy: -25.214 flat angles P-C4'-P energy: -16.220 tors. eta vs tors. theta energy: -39.204 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: 3 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -494.363450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.363450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.432035 (E_RNA) where: Base-Base interactions energy: -360.329 where: short stacking energy: -130.945 Base-Backbone interact. energy: -0.808 local terms energy: -134.295158 where: bonds (distance) C4'-P energy: -19.438 bonds (distance) P-C4' energy: -25.513 flat angles C4'-P-C4' energy: -29.509 flat angles P-C4'-P energy: -21.513 tors. eta vs tors. theta energy: -38.322 Dist. restrs. and SS energy: 1.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -461.215736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.215736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.526532 (E_RNA) where: Base-Base interactions energy: -353.178 where: short stacking energy: -126.841 Base-Backbone interact. energy: -0.025 local terms energy: -111.323558 where: bonds (distance) C4'-P energy: -25.749 bonds (distance) P-C4' energy: -11.176 flat angles C4'-P-C4' energy: -21.584 flat angles P-C4'-P energy: -16.025 tors. eta vs tors. theta energy: -36.789 Dist. restrs. and SS energy: 3.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -586.733184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.733184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.937338 (E_RNA) where: Base-Base interactions energy: -432.154 where: short stacking energy: -160.496 Base-Backbone interact. energy: -0.455 local terms energy: -154.725089 where: bonds (distance) C4'-P energy: -23.705 bonds (distance) P-C4' energy: -31.352 flat angles C4'-P-C4' energy: -31.370 flat angles P-C4'-P energy: -23.065 tors. eta vs tors. theta energy: -45.233 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.396 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -601.653822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.653822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.828493 (E_RNA) where: Base-Base interactions energy: -446.511 where: short stacking energy: -173.924 Base-Backbone interact. energy: -0.000 local terms energy: -155.317430 where: bonds (distance) C4'-P energy: -24.340 bonds (distance) P-C4' energy: -16.588 flat angles C4'-P-C4' energy: -35.069 flat angles P-C4'-P energy: -29.556 tors. eta vs tors. theta energy: -49.765 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: 7 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -586.075723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.075723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.241767 (E_RNA) where: Base-Base interactions energy: -429.643 where: short stacking energy: -163.784 Base-Backbone interact. energy: -0.001 local terms energy: -156.596961 where: bonds (distance) C4'-P energy: -25.390 bonds (distance) P-C4' energy: -25.463 flat angles C4'-P-C4' energy: -32.041 flat angles P-C4'-P energy: -22.164 tors. eta vs tors. theta energy: -51.538 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -580.315048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.315048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.672093 (E_RNA) where: Base-Base interactions energy: -426.160 where: short stacking energy: -163.515 Base-Backbone interact. energy: -0.006 local terms energy: -154.506754 where: bonds (distance) C4'-P energy: -25.792 bonds (distance) P-C4' energy: -24.483 flat angles C4'-P-C4' energy: -31.867 flat angles P-C4'-P energy: -21.771 tors. eta vs tors. theta energy: -50.595 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -519.208364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.208364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.614833 (E_RNA) where: Base-Base interactions energy: -384.046 where: short stacking energy: -141.027 Base-Backbone interact. energy: 3.657 local terms energy: -142.225766 where: bonds (distance) C4'-P energy: -18.918 bonds (distance) P-C4' energy: -28.537 flat angles C4'-P-C4' energy: -28.873 flat angles P-C4'-P energy: -23.788 tors. eta vs tors. theta energy: -42.110 Dist. restrs. and SS energy: 3.406 (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: 4 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -541.932570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.932570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.095514 (E_RNA) where: Base-Base interactions energy: -401.463 where: short stacking energy: -148.579 Base-Backbone interact. energy: -0.937 local terms energy: -140.694865 where: bonds (distance) C4'-P energy: -22.998 bonds (distance) P-C4' energy: -23.172 flat angles C4'-P-C4' energy: -29.955 flat angles P-C4'-P energy: -23.867 tors. eta vs tors. theta energy: -40.702 Dist. restrs. and SS energy: 1.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -520.641947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.641947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.911083 (E_RNA) where: Base-Base interactions energy: -387.865 where: short stacking energy: -138.253 Base-Backbone interact. energy: -1.160 local terms energy: -132.886456 where: bonds (distance) C4'-P energy: -13.645 bonds (distance) P-C4' energy: -26.061 flat angles C4'-P-C4' energy: -31.465 flat angles P-C4'-P energy: -21.377 tors. eta vs tors. theta energy: -40.338 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: 8, replica: 10 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -484.924161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.924161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.993264 (E_RNA) where: Base-Base interactions energy: -352.112 where: short stacking energy: -134.090 Base-Backbone interact. energy: -0.616 local terms energy: -138.265079 where: bonds (distance) C4'-P energy: -28.232 bonds (distance) P-C4' energy: -23.909 flat angles C4'-P-C4' energy: -28.013 flat angles P-C4'-P energy: -19.838 tors. eta vs tors. theta energy: -38.274 Dist. restrs. and SS energy: 6.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -514.247712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.247712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.372815 (E_RNA) where: Base-Base interactions energy: -376.757 where: short stacking energy: -138.701 Base-Backbone interact. energy: 1.830 local terms energy: -140.445543 where: bonds (distance) C4'-P energy: -24.810 bonds (distance) P-C4' energy: -24.369 flat angles C4'-P-C4' energy: -29.193 flat angles P-C4'-P energy: -23.303 tors. eta vs tors. theta energy: -38.770 Dist. restrs. and SS energy: 1.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -466.754003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.754003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.667134 (E_RNA) where: Base-Base interactions energy: -345.831 where: short stacking energy: -123.635 Base-Backbone interact. energy: -0.646 local terms energy: -123.189607 where: bonds (distance) C4'-P energy: -15.834 bonds (distance) P-C4' energy: -26.814 flat angles C4'-P-C4' energy: -25.748 flat angles P-C4'-P energy: -21.023 tors. eta vs tors. theta energy: -33.771 Dist. restrs. and SS energy: 2.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -580.563045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.563045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.820406 (E_RNA) where: Base-Base interactions energy: -427.220 where: short stacking energy: -159.040 Base-Backbone interact. energy: -1.282 local terms energy: -152.426479 where: bonds (distance) C4'-P energy: -23.756 bonds (distance) P-C4' energy: -31.514 flat angles C4'-P-C4' energy: -25.480 flat angles P-C4'-P energy: -25.220 tors. eta vs tors. theta energy: -46.456 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -605.304834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.304834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.689826 (E_RNA) where: Base-Base interactions energy: -441.859 where: short stacking energy: -173.479 Base-Backbone interact. energy: -0.214 local terms energy: -163.617374 where: bonds (distance) C4'-P energy: -24.397 bonds (distance) P-C4' energy: -26.852 flat angles C4'-P-C4' energy: -34.448 flat angles P-C4'-P energy: -25.250 tors. eta vs tors. theta energy: -52.671 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -589.429452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.429452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.538421 (E_RNA) where: Base-Base interactions energy: -438.648 where: short stacking energy: -171.435 Base-Backbone interact. energy: -0.280 local terms energy: -150.850260 where: bonds (distance) C4'-P energy: -18.883 bonds (distance) P-C4' energy: -30.300 flat angles C4'-P-C4' energy: -30.094 flat angles P-C4'-P energy: -21.144 tors. eta vs tors. theta energy: -50.430 Dist. restrs. and SS energy: 0.109 (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: 1 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -586.422095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.422095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.676370 (E_RNA) where: Base-Base interactions energy: -431.715 where: short stacking energy: -166.720 Base-Backbone interact. energy: -0.293 local terms energy: -154.667639 where: bonds (distance) C4'-P energy: -20.193 bonds (distance) P-C4' energy: -29.922 flat angles C4'-P-C4' energy: -32.402 flat angles P-C4'-P energy: -22.648 tors. eta vs tors. theta energy: -49.503 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: 5, replica: 6 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -530.437164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.437164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.486692 (E_RNA) where: Base-Base interactions energy: -398.378 where: short stacking energy: -141.385 Base-Backbone interact. energy: 1.547 local terms energy: -134.655152 where: bonds (distance) C4'-P energy: -23.308 bonds (distance) P-C4' energy: -30.272 flat angles C4'-P-C4' energy: -29.746 flat angles P-C4'-P energy: -17.352 tors. eta vs tors. theta energy: -33.977 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: 6, replica: 4 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -534.120183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.120183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.156397 (E_RNA) where: Base-Base interactions energy: -391.553 where: short stacking energy: -151.159 Base-Backbone interact. energy: 0.822 local terms energy: -144.426155 where: bonds (distance) C4'-P energy: -18.872 bonds (distance) P-C4' energy: -28.278 flat angles C4'-P-C4' energy: -33.137 flat angles P-C4'-P energy: -22.665 tors. eta vs tors. theta energy: -41.475 Dist. restrs. and SS energy: 1.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -531.191386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.191386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.809339 (E_RNA) where: Base-Base interactions energy: -383.997 where: short stacking energy: -132.718 Base-Backbone interact. energy: 0.210 local terms energy: -148.022811 where: bonds (distance) C4'-P energy: -29.361 bonds (distance) P-C4' energy: -30.308 flat angles C4'-P-C4' energy: -30.019 flat angles P-C4'-P energy: -19.045 tors. eta vs tors. theta energy: -39.291 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: 8, replica: 3 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -535.081834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.081834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.590585 (E_RNA) where: Base-Base interactions energy: -389.633 where: short stacking energy: -146.276 Base-Backbone interact. energy: 2.254 local terms energy: -148.211953 where: bonds (distance) C4'-P energy: -29.058 bonds (distance) P-C4' energy: -29.490 flat angles C4'-P-C4' energy: -32.174 flat angles P-C4'-P energy: -18.788 tors. eta vs tors. theta energy: -38.702 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: 10 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -468.348024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.348024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.691078 (E_RNA) where: Base-Base interactions energy: -350.475 where: short stacking energy: -121.658 Base-Backbone interact. energy: 0.495 local terms energy: -121.710467 where: bonds (distance) C4'-P energy: -18.626 bonds (distance) P-C4' energy: -22.752 flat angles C4'-P-C4' energy: -27.466 flat angles P-C4'-P energy: -19.048 tors. eta vs tors. theta energy: -33.818 Dist. restrs. and SS energy: 3.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -481.704342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.704342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.199942 (E_RNA) where: Base-Base interactions energy: -352.884 where: short stacking energy: -132.699 Base-Backbone interact. energy: -0.683 local terms energy: -132.633022 where: bonds (distance) C4'-P energy: -19.987 bonds (distance) P-C4' energy: -29.821 flat angles C4'-P-C4' energy: -31.472 flat angles P-C4'-P energy: -14.071 tors. eta vs tors. theta energy: -37.282 Dist. restrs. and SS energy: 4.496 (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: 5 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -583.414489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.414489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.668979 (E_RNA) where: Base-Base interactions energy: -423.005 where: short stacking energy: -157.913 Base-Backbone interact. energy: -0.952 local terms energy: -159.882087 where: bonds (distance) C4'-P energy: -30.280 bonds (distance) P-C4' energy: -29.555 flat angles C4'-P-C4' energy: -32.273 flat angles P-C4'-P energy: -23.441 tors. eta vs tors. theta energy: -44.333 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -597.606199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.606199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.858499 (E_RNA) where: Base-Base interactions energy: -430.880 where: short stacking energy: -168.221 Base-Backbone interact. energy: -0.019 local terms energy: -166.959219 where: bonds (distance) C4'-P energy: -27.128 bonds (distance) P-C4' energy: -29.098 flat angles C4'-P-C4' energy: -34.523 flat angles P-C4'-P energy: -26.310 tors. eta vs tors. theta energy: -49.900 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: 7 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -587.600780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.600780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.705156 (E_RNA) where: Base-Base interactions energy: -433.519 where: short stacking energy: -165.396 Base-Backbone interact. energy: -0.001 local terms energy: -154.184611 where: bonds (distance) C4'-P energy: -24.911 bonds (distance) P-C4' energy: -23.559 flat angles C4'-P-C4' energy: -31.844 flat angles P-C4'-P energy: -24.953 tors. eta vs tors. theta energy: -48.917 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: 1 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -587.027983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.027983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.276159 (E_RNA) where: Base-Base interactions energy: -434.153 where: short stacking energy: -163.131 Base-Backbone interact. energy: -0.291 local terms energy: -153.067719 where: bonds (distance) C4'-P energy: -23.087 bonds (distance) P-C4' energy: -21.125 flat angles C4'-P-C4' energy: -33.097 flat angles P-C4'-P energy: -27.604 tors. eta vs tors. theta energy: -48.155 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.235 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -547.312670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.312670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.634877 (E_RNA) where: Base-Base interactions energy: -409.633 where: short stacking energy: -151.488 Base-Backbone interact. energy: 2.989 local terms energy: -140.991522 where: bonds (distance) C4'-P energy: -26.161 bonds (distance) P-C4' energy: -22.099 flat angles C4'-P-C4' energy: -31.676 flat angles P-C4'-P energy: -19.468 tors. eta vs tors. theta energy: -41.587 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: 6 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -530.057729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.057729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.982737 (E_RNA) where: Base-Base interactions energy: -389.938 where: short stacking energy: -143.305 Base-Backbone interact. energy: 2.074 local terms energy: -143.118027 where: bonds (distance) C4'-P energy: -30.486 bonds (distance) P-C4' energy: -22.106 flat angles C4'-P-C4' energy: -32.378 flat angles P-C4'-P energy: -18.814 tors. eta vs tors. theta energy: -39.334 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: 7, replica: 3 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -504.005078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.005078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.352337 (E_RNA) where: Base-Base interactions energy: -385.483 where: short stacking energy: -146.667 Base-Backbone interact. energy: 2.353 local terms energy: -126.221489 where: bonds (distance) C4'-P energy: -15.379 bonds (distance) P-C4' energy: -22.604 flat angles C4'-P-C4' energy: -25.520 flat angles P-C4'-P energy: -21.550 tors. eta vs tors. theta energy: -41.168 Dist. restrs. and SS energy: 5.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -527.563582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.563582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.320434 (E_RNA) where: Base-Base interactions energy: -381.038 where: short stacking energy: -142.026 Base-Backbone interact. energy: -1.961 local terms energy: -146.321516 where: bonds (distance) C4'-P energy: -24.119 bonds (distance) P-C4' energy: -27.329 flat angles C4'-P-C4' energy: -31.731 flat angles P-C4'-P energy: -23.319 tors. eta vs tors. theta energy: -39.824 Dist. restrs. and SS energy: 1.757 (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: 10 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -479.624488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.624488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.699484 (E_RNA) where: Base-Base interactions energy: -369.873 where: short stacking energy: -140.240 Base-Backbone interact. energy: -0.321 local terms energy: -111.506134 where: bonds (distance) C4'-P energy: -13.779 bonds (distance) P-C4' energy: -21.732 flat angles C4'-P-C4' energy: -24.094 flat angles P-C4'-P energy: -18.176 tors. eta vs tors. theta energy: -33.726 Dist. restrs. and SS energy: 2.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -484.253422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.253422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.450521 (E_RNA) where: Base-Base interactions energy: -357.246 where: short stacking energy: -132.845 Base-Backbone interact. energy: -1.093 local terms energy: -131.111911 where: bonds (distance) C4'-P energy: -27.138 bonds (distance) P-C4' energy: -32.598 flat angles C4'-P-C4' energy: -22.757 flat angles P-C4'-P energy: -13.552 tors. eta vs tors. theta energy: -35.067 Dist. restrs. and SS energy: 5.197 (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: 163 Temperature: 0.900000 Total energy: -575.655823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.655823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.110732 (E_RNA) where: Base-Base interactions energy: -422.928 where: short stacking energy: -159.462 Base-Backbone interact. energy: 0.794 local terms energy: -154.000651 where: bonds (distance) C4'-P energy: -29.839 bonds (distance) P-C4' energy: -27.297 flat angles C4'-P-C4' energy: -30.679 flat angles P-C4'-P energy: -22.110 tors. eta vs tors. theta energy: -44.075 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -594.115906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.115906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.359849 (E_RNA) where: Base-Base interactions energy: -428.608 where: short stacking energy: -161.355 Base-Backbone interact. energy: -0.012 local terms energy: -166.739767 where: bonds (distance) C4'-P energy: -31.066 bonds (distance) P-C4' energy: -25.981 flat angles C4'-P-C4' energy: -34.419 flat angles P-C4'-P energy: -25.305 tors. eta vs tors. theta energy: -49.969 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: 3, replica: 7 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -592.897576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.897576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.170014 (E_RNA) where: Base-Base interactions energy: -431.656 where: short stacking energy: -169.157 Base-Backbone interact. energy: -0.003 local terms energy: -161.850171 where: bonds (distance) C4'-P energy: -24.093 bonds (distance) P-C4' energy: -31.326 flat angles C4'-P-C4' energy: -32.319 flat angles P-C4'-P energy: -24.021 tors. eta vs tors. theta energy: -50.091 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.339 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -588.620974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.620974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.045869 (E_RNA) where: Base-Base interactions energy: -437.191 where: short stacking energy: -162.767 Base-Backbone interact. energy: -0.001 local terms energy: -151.853456 where: bonds (distance) C4'-P energy: -17.717 bonds (distance) P-C4' energy: -25.688 flat angles C4'-P-C4' energy: -32.474 flat angles P-C4'-P energy: -25.575 tors. eta vs tors. theta energy: -50.399 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -542.189916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.189916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.685109 (E_RNA) where: Base-Base interactions energy: -399.654 where: short stacking energy: -146.469 Base-Backbone interact. energy: -0.182 local terms energy: -142.849525 where: bonds (distance) C4'-P energy: -26.230 bonds (distance) P-C4' energy: -26.428 flat angles C4'-P-C4' energy: -28.615 flat angles P-C4'-P energy: -19.371 tors. eta vs tors. theta energy: -42.206 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -520.232573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.232573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.083426 (E_RNA) where: Base-Base interactions energy: -394.555 where: short stacking energy: -145.757 Base-Backbone interact. energy: 2.121 local terms energy: -128.649261 where: bonds (distance) C4'-P energy: -26.988 bonds (distance) P-C4' energy: -11.924 flat angles C4'-P-C4' energy: -28.712 flat angles P-C4'-P energy: -21.305 tors. eta vs tors. theta energy: -39.720 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: 7, replica: 3 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -495.509604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.509604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.114357 (E_RNA) where: Base-Base interactions energy: -370.893 where: short stacking energy: -138.179 Base-Backbone interact. energy: -0.053 local terms energy: -128.168828 where: bonds (distance) C4'-P energy: -26.537 bonds (distance) P-C4' energy: -23.356 flat angles C4'-P-C4' energy: -24.993 flat angles P-C4'-P energy: -13.064 tors. eta vs tors. theta energy: -40.220 Dist. restrs. and SS energy: 3.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -524.276481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.276481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.704691 (E_RNA) where: Base-Base interactions energy: -391.963 where: short stacking energy: -137.356 Base-Backbone interact. energy: -0.367 local terms energy: -132.375488 where: bonds (distance) C4'-P energy: -25.249 bonds (distance) P-C4' energy: -23.055 flat angles C4'-P-C4' energy: -28.158 flat angles P-C4'-P energy: -18.318 tors. eta vs tors. theta energy: -37.595 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -477.375867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.375867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.647037 (E_RNA) where: Base-Base interactions energy: -358.797 where: short stacking energy: -136.032 Base-Backbone interact. energy: 8.328 local terms energy: -128.178055 where: bonds (distance) C4'-P energy: -22.565 bonds (distance) P-C4' energy: -21.118 flat angles C4'-P-C4' energy: -28.229 flat angles P-C4'-P energy: -17.424 tors. eta vs tors. theta energy: -38.842 Dist. restrs. and SS energy: 1.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -489.408379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.408379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.311085 (E_RNA) where: Base-Base interactions energy: -369.260 where: short stacking energy: -132.872 Base-Backbone interact. energy: 1.493 local terms energy: -128.544022 where: bonds (distance) C4'-P energy: -18.126 bonds (distance) P-C4' energy: -31.346 flat angles C4'-P-C4' energy: -22.555 flat angles P-C4'-P energy: -16.381 tors. eta vs tors. theta energy: -40.136 Dist. restrs. and SS energy: 6.903 (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: 5 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -586.797025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.797025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.024649 (E_RNA) where: Base-Base interactions energy: -423.179 where: short stacking energy: -157.810 Base-Backbone interact. energy: -0.921 local terms energy: -162.932951 where: bonds (distance) C4'-P energy: -27.646 bonds (distance) P-C4' energy: -28.373 flat angles C4'-P-C4' energy: -37.106 flat angles P-C4'-P energy: -24.218 tors. eta vs tors. theta energy: -45.590 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -593.650309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.650309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.756485 (E_RNA) where: Base-Base interactions energy: -430.500 where: short stacking energy: -171.932 Base-Backbone interact. energy: -0.005 local terms energy: -163.251561 where: bonds (distance) C4'-P energy: -27.727 bonds (distance) P-C4' energy: -26.557 flat angles C4'-P-C4' energy: -33.319 flat angles P-C4'-P energy: -24.524 tors. eta vs tors. theta energy: -51.124 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -592.872757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.872757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.100225 (E_RNA) where: Base-Base interactions energy: -435.184 where: short stacking energy: -161.844 Base-Backbone interact. energy: -0.260 local terms energy: -157.656089 where: bonds (distance) C4'-P energy: -26.379 bonds (distance) P-C4' energy: -31.273 flat angles C4'-P-C4' energy: -28.212 flat angles P-C4'-P energy: -25.439 tors. eta vs tors. theta energy: -46.354 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: 1 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -590.047321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.047321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.481606 (E_RNA) where: Base-Base interactions energy: -436.455 where: short stacking energy: -170.484 Base-Backbone interact. energy: -0.001 local terms energy: -154.025472 where: bonds (distance) C4'-P energy: -26.296 bonds (distance) P-C4' energy: -33.531 flat angles C4'-P-C4' energy: -23.507 flat angles P-C4'-P energy: -21.404 tors. eta vs tors. theta energy: -49.287 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: 4 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -547.776374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.776374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.942550 (E_RNA) where: Base-Base interactions energy: -408.921 where: short stacking energy: -152.918 Base-Backbone interact. energy: 3.385 local terms energy: -142.614837 where: bonds (distance) C4'-P energy: -22.470 bonds (distance) P-C4' energy: -25.003 flat angles C4'-P-C4' energy: -28.998 flat angles P-C4'-P energy: -25.589 tors. eta vs tors. theta energy: -40.555 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -515.660168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.660168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.367552 (E_RNA) where: Base-Base interactions energy: -386.688 where: short stacking energy: -146.311 Base-Backbone interact. energy: 0.230 local terms energy: -130.908908 where: bonds (distance) C4'-P energy: -23.521 bonds (distance) P-C4' energy: -19.997 flat angles C4'-P-C4' energy: -31.884 flat angles P-C4'-P energy: -15.249 tors. eta vs tors. theta energy: -40.257 Dist. restrs. and SS energy: 1.707 (S_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: 164 Temperature: 1.200000 Total energy: -527.032107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.032107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.670718 (E_RNA) where: Base-Base interactions energy: -392.924 where: short stacking energy: -149.080 Base-Backbone interact. energy: 1.500 local terms energy: -136.247015 where: bonds (distance) C4'-P energy: -26.442 bonds (distance) P-C4' energy: -26.963 flat angles C4'-P-C4' energy: -26.416 flat angles P-C4'-P energy: -19.944 tors. eta vs tors. theta energy: -36.482 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: 8, replica: 3 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -499.021256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.021256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.237002 (E_RNA) where: Base-Base interactions energy: -376.803 where: short stacking energy: -136.002 Base-Backbone interact. energy: -0.591 local terms energy: -122.843712 where: bonds (distance) C4'-P energy: -23.779 bonds (distance) P-C4' energy: -20.732 flat angles C4'-P-C4' energy: -20.518 flat angles P-C4'-P energy: -18.006 tors. eta vs tors. theta energy: -39.809 Dist. restrs. and SS energy: 1.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -463.330881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.330881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.707294 (E_RNA) where: Base-Base interactions energy: -332.219 where: short stacking energy: -124.580 Base-Backbone interact. energy: -0.149 local terms energy: -133.339268 where: bonds (distance) C4'-P energy: -23.087 bonds (distance) P-C4' energy: -28.166 flat angles C4'-P-C4' energy: -29.986 flat angles P-C4'-P energy: -17.265 tors. eta vs tors. theta energy: -34.835 Dist. restrs. and SS energy: 2.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -461.098167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.098167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.857786 (E_RNA) where: Base-Base interactions energy: -349.710 where: short stacking energy: -130.333 Base-Backbone interact. energy: -0.125 local terms energy: -117.022835 where: bonds (distance) C4'-P energy: -19.800 bonds (distance) P-C4' energy: -25.869 flat angles C4'-P-C4' energy: -24.482 flat angles P-C4'-P energy: -14.502 tors. eta vs tors. theta energy: -32.370 Dist. restrs. and SS energy: 5.760 (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: 5 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -589.994103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.994103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.119550 (E_RNA) where: Base-Base interactions energy: -429.749 where: short stacking energy: -159.316 Base-Backbone interact. energy: -0.449 local terms energy: -162.110474 where: bonds (distance) C4'-P energy: -33.356 bonds (distance) P-C4' energy: -29.928 flat angles C4'-P-C4' energy: -27.430 flat angles P-C4'-P energy: -25.175 tors. eta vs tors. theta energy: -46.221 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.188 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -596.755735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.755735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.929749 (E_RNA) where: Base-Base interactions energy: -438.187 where: short stacking energy: -170.115 Base-Backbone interact. energy: -0.001 local terms energy: -159.897641 where: bonds (distance) C4'-P energy: -27.659 bonds (distance) P-C4' energy: -26.120 flat angles C4'-P-C4' energy: -32.832 flat angles P-C4'-P energy: -23.149 tors. eta vs tors. theta energy: -50.139 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.156 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -580.792111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.792111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.089353 (E_RNA) where: Base-Base interactions energy: -433.204 where: short stacking energy: -167.638 Base-Backbone interact. energy: -0.157 local terms energy: -148.565338 where: bonds (distance) C4'-P energy: -16.489 bonds (distance) P-C4' energy: -29.155 flat angles C4'-P-C4' energy: -27.932 flat angles P-C4'-P energy: -25.439 tors. eta vs tors. theta energy: -49.550 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.837 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -592.545677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.545677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.804218 (E_RNA) where: Base-Base interactions energy: -436.519 where: short stacking energy: -168.533 Base-Backbone interact. energy: -0.158 local terms energy: -156.127930 where: bonds (distance) C4'-P energy: -25.634 bonds (distance) P-C4' energy: -26.426 flat angles C4'-P-C4' energy: -33.598 flat angles P-C4'-P energy: -21.759 tors. eta vs tors. theta energy: -48.711 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -535.146884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.146884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.645951 (E_RNA) where: Base-Base interactions energy: -397.331 where: short stacking energy: -145.940 Base-Backbone interact. energy: 0.428 local terms energy: -139.095757 where: bonds (distance) C4'-P energy: -24.331 bonds (distance) P-C4' energy: -28.765 flat angles C4'-P-C4' energy: -29.371 flat angles P-C4'-P energy: -19.623 tors. eta vs tors. theta energy: -37.005 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.353 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -526.284498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.284498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.709462 (E_RNA) where: Base-Base interactions energy: -389.559 where: short stacking energy: -144.516 Base-Backbone interact. energy: 2.650 local terms energy: -139.800609 where: bonds (distance) C4'-P energy: -23.817 bonds (distance) P-C4' energy: -25.098 flat angles C4'-P-C4' energy: -29.504 flat angles P-C4'-P energy: -19.911 tors. eta vs tors. theta energy: -41.470 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -511.176250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.176250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.092998 (E_RNA) where: Base-Base interactions energy: -377.472 where: short stacking energy: -131.671 Base-Backbone interact. energy: -0.086 local terms energy: -136.535487 where: bonds (distance) C4'-P energy: -26.325 bonds (distance) P-C4' energy: -23.928 flat angles C4'-P-C4' energy: -30.115 flat angles P-C4'-P energy: -18.890 tors. eta vs tors. theta energy: -37.278 Dist. restrs. and SS energy: 2.917 (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: 3 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -519.654931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.654931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.634688 (E_RNA) where: Base-Base interactions energy: -390.898 where: short stacking energy: -143.800 Base-Backbone interact. energy: -0.515 local terms energy: -129.221949 where: bonds (distance) C4'-P energy: -24.123 bonds (distance) P-C4' energy: -14.172 flat angles C4'-P-C4' energy: -30.816 flat angles P-C4'-P energy: -19.725 tors. eta vs tors. theta energy: -40.388 Dist. restrs. and SS energy: 0.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -496.818756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.818756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.866606 (E_RNA) where: Base-Base interactions energy: -367.333 where: short stacking energy: -133.206 Base-Backbone interact. energy: -0.630 local terms energy: -129.903933 where: bonds (distance) C4'-P energy: -28.945 bonds (distance) P-C4' energy: -18.338 flat angles C4'-P-C4' energy: -30.011 flat angles P-C4'-P energy: -15.933 tors. eta vs tors. theta energy: -36.676 Dist. restrs. and SS energy: 1.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -462.015621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.015621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.589806 (E_RNA) where: Base-Base interactions energy: -339.111 where: short stacking energy: -126.340 Base-Backbone interact. energy: -0.073 local terms energy: -125.406075 where: bonds (distance) C4'-P energy: -19.159 bonds (distance) P-C4' energy: -26.632 flat angles C4'-P-C4' energy: -26.623 flat angles P-C4'-P energy: -17.552 tors. eta vs tors. theta energy: -35.440 Dist. restrs. and SS energy: 2.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -590.772066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.772066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.821270 (E_RNA) where: Base-Base interactions energy: -437.760 where: short stacking energy: -169.551 Base-Backbone interact. energy: -0.002 local terms energy: -153.059831 where: bonds (distance) C4'-P energy: -23.904 bonds (distance) P-C4' energy: -25.724 flat angles C4'-P-C4' energy: -32.635 flat angles P-C4'-P energy: -20.975 tors. eta vs tors. theta energy: -49.822 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -586.134053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.134053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.573955 (E_RNA) where: Base-Base interactions energy: -422.993 where: short stacking energy: -155.917 Base-Backbone interact. energy: -0.749 local terms energy: -165.866603 where: bonds (distance) C4'-P energy: -29.669 bonds (distance) P-C4' energy: -32.076 flat angles C4'-P-C4' energy: -31.040 flat angles P-C4'-P energy: -26.728 tors. eta vs tors. theta energy: -46.354 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.035 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -594.501870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.501870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.843867 (E_RNA) where: Base-Base interactions energy: -438.969 where: short stacking energy: -172.951 Base-Backbone interact. energy: -0.001 local terms energy: -155.874022 where: bonds (distance) C4'-P energy: -29.158 bonds (distance) P-C4' energy: -27.550 flat angles C4'-P-C4' energy: -33.233 flat angles P-C4'-P energy: -18.496 tors. eta vs tors. theta energy: -47.438 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: 7 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -578.095280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.095280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.538663 (E_RNA) where: Base-Base interactions energy: -433.635 where: short stacking energy: -166.165 Base-Backbone interact. energy: -0.010 local terms energy: -144.894033 where: bonds (distance) C4'-P energy: -24.180 bonds (distance) P-C4' energy: -19.814 flat angles C4'-P-C4' energy: -30.676 flat angles P-C4'-P energy: -21.171 tors. eta vs tors. theta energy: -49.053 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: 4 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -536.641808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.641808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.746497 (E_RNA) where: Base-Base interactions energy: -410.179 where: short stacking energy: -149.799 Base-Backbone interact. energy: -0.445 local terms energy: -126.122190 where: bonds (distance) C4'-P energy: -21.427 bonds (distance) P-C4' energy: -19.854 flat angles C4'-P-C4' energy: -30.967 flat angles P-C4'-P energy: -15.955 tors. eta vs tors. theta energy: -37.919 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: 166 Temperature: 1.150000 Total energy: -533.634629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.634629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.964466 (E_RNA) where: Base-Base interactions energy: -392.020 where: short stacking energy: -149.186 Base-Backbone interact. energy: -0.569 local terms energy: -141.374738 where: bonds (distance) C4'-P energy: -22.514 bonds (distance) P-C4' energy: -26.710 flat angles C4'-P-C4' energy: -30.194 flat angles P-C4'-P energy: -21.035 tors. eta vs tors. theta energy: -40.922 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -524.351995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.351995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.736776 (E_RNA) where: Base-Base interactions energy: -404.899 where: short stacking energy: -144.477 Base-Backbone interact. energy: 0.403 local terms energy: -120.241309 where: bonds (distance) C4'-P energy: -17.407 bonds (distance) P-C4' energy: -13.375 flat angles C4'-P-C4' energy: -29.075 flat angles P-C4'-P energy: -18.873 tors. eta vs tors. theta energy: -41.512 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -498.540949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.540949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.418013 (E_RNA) where: Base-Base interactions energy: -367.940 where: short stacking energy: -129.243 Base-Backbone interact. energy: -0.130 local terms energy: -131.347182 where: bonds (distance) C4'-P energy: -25.279 bonds (distance) P-C4' energy: -24.005 flat angles C4'-P-C4' energy: -26.536 flat angles P-C4'-P energy: -18.788 tors. eta vs tors. theta energy: -36.738 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: 9, replica: 10 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -477.610477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.610477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.670846 (E_RNA) where: Base-Base interactions energy: -340.342 where: short stacking energy: -127.989 Base-Backbone interact. energy: -0.439 local terms energy: -138.889509 where: bonds (distance) C4'-P energy: -23.438 bonds (distance) P-C4' energy: -27.638 flat angles C4'-P-C4' energy: -30.471 flat angles P-C4'-P energy: -20.023 tors. eta vs tors. theta energy: -37.320 Dist. restrs. and SS energy: 2.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -470.621639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.621639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.748166 (E_RNA) where: Base-Base interactions energy: -340.934 where: short stacking energy: -122.136 Base-Backbone interact. energy: -0.678 local terms energy: -135.135936 where: bonds (distance) C4'-P energy: -30.536 bonds (distance) P-C4' energy: -21.261 flat angles C4'-P-C4' energy: -27.082 flat angles P-C4'-P energy: -15.479 tors. eta vs tors. theta energy: -40.778 Dist. restrs. and SS energy: 6.127 (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: 9 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -612.605664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.605664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.877801 (E_RNA) where: Base-Base interactions energy: -446.346 where: short stacking energy: -174.727 Base-Backbone interact. energy: -0.016 local terms energy: -166.515537 where: bonds (distance) C4'-P energy: -30.558 bonds (distance) P-C4' energy: -24.996 flat angles C4'-P-C4' energy: -35.270 flat angles P-C4'-P energy: -25.225 tors. eta vs tors. theta energy: -50.466 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: 1 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -599.006943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.006943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.066590 (E_RNA) where: Base-Base interactions energy: -433.065 where: short stacking energy: -167.051 Base-Backbone interact. energy: -0.002 local terms energy: -165.999417 where: bonds (distance) C4'-P energy: -24.934 bonds (distance) P-C4' energy: -28.729 flat angles C4'-P-C4' energy: -34.694 flat angles P-C4'-P energy: -26.764 tors. eta vs tors. theta energy: -50.878 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: 3, replica: 5 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -571.957448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.957448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.243042 (E_RNA) where: Base-Base interactions energy: -420.164 where: short stacking energy: -157.002 Base-Backbone interact. energy: -0.641 local terms energy: -151.920942 where: bonds (distance) C4'-P energy: -26.872 bonds (distance) P-C4' energy: -27.571 flat angles C4'-P-C4' energy: -28.128 flat angles P-C4'-P energy: -24.555 tors. eta vs tors. theta energy: -44.795 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.483 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -580.026908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.026908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.360599 (E_RNA) where: Base-Base interactions energy: -427.108 where: short stacking energy: -164.761 Base-Backbone interact. energy: -0.043 local terms energy: -154.216809 where: bonds (distance) C4'-P energy: -23.168 bonds (distance) P-C4' energy: -26.603 flat angles C4'-P-C4' energy: -32.481 flat angles P-C4'-P energy: -22.709 tors. eta vs tors. theta energy: -49.257 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.006 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -543.848861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.848861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.464323 (E_RNA) where: Base-Base interactions energy: -407.688 where: short stacking energy: -147.897 Base-Backbone interact. energy: -1.092 local terms energy: -135.683976 where: bonds (distance) C4'-P energy: -25.819 bonds (distance) P-C4' energy: -19.464 flat angles C4'-P-C4' energy: -30.673 flat angles P-C4'-P energy: -20.020 tors. eta vs tors. theta energy: -39.707 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: 3 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -515.140151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.140151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.523381 (E_RNA) where: Base-Base interactions energy: -366.569 where: short stacking energy: -143.234 Base-Backbone interact. energy: -0.349 local terms energy: -151.606072 where: bonds (distance) C4'-P energy: -34.668 bonds (distance) P-C4' energy: -32.832 flat angles C4'-P-C4' energy: -26.020 flat angles P-C4'-P energy: -22.429 tors. eta vs tors. theta energy: -35.658 Dist. restrs. and SS energy: 3.383 (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: 167 Temperature: 1.200000 Total energy: -522.756658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.756658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.386506 (E_RNA) where: Base-Base interactions energy: -387.041 where: short stacking energy: -139.981 Base-Backbone interact. energy: 1.208 local terms energy: -137.553893 where: bonds (distance) C4'-P energy: -23.286 bonds (distance) P-C4' energy: -23.231 flat angles C4'-P-C4' energy: -31.505 flat angles P-C4'-P energy: -22.495 tors. eta vs tors. theta energy: -37.037 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: 8, replica: 6 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -496.186627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.186627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.109685 (E_RNA) where: Base-Base interactions energy: -368.655 where: short stacking energy: -143.047 Base-Backbone interact. energy: -0.085 local terms energy: -129.369632 where: bonds (distance) C4'-P energy: -31.261 bonds (distance) P-C4' energy: -18.875 flat angles C4'-P-C4' energy: -23.569 flat angles P-C4'-P energy: -19.741 tors. eta vs tors. theta energy: -35.924 Dist. restrs. and SS energy: 1.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -496.592652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.592652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.982931 (E_RNA) where: Base-Base interactions energy: -367.468 where: short stacking energy: -139.574 Base-Backbone interact. energy: -0.107 local terms energy: -132.408111 where: bonds (distance) C4'-P energy: -21.921 bonds (distance) P-C4' energy: -23.320 flat angles C4'-P-C4' energy: -31.376 flat angles P-C4'-P energy: -18.604 tors. eta vs tors. theta energy: -37.187 Dist. restrs. and SS energy: 3.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -484.142150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.142150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.536944 (E_RNA) where: Base-Base interactions energy: -363.859 where: short stacking energy: -130.319 Base-Backbone interact. energy: -1.327 local terms energy: -123.350111 where: bonds (distance) C4'-P energy: -20.819 bonds (distance) P-C4' energy: -24.771 flat angles C4'-P-C4' energy: -24.794 flat angles P-C4'-P energy: -18.195 tors. eta vs tors. theta energy: -34.772 Dist. restrs. and SS energy: 4.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -611.419702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.419702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.745710 (E_RNA) where: Base-Base interactions energy: -442.415 where: short stacking energy: -165.960 Base-Backbone interact. energy: -0.004 local terms energy: -169.326070 where: bonds (distance) C4'-P energy: -29.423 bonds (distance) P-C4' energy: -30.302 flat angles C4'-P-C4' energy: -35.824 flat angles P-C4'-P energy: -23.294 tors. eta vs tors. theta energy: -50.483 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: 2, replica: 9 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -596.163764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.163764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.430452 (E_RNA) where: Base-Base interactions energy: -432.935 where: short stacking energy: -164.469 Base-Backbone interact. energy: -0.002 local terms energy: -163.492560 where: bonds (distance) C4'-P energy: -27.553 bonds (distance) P-C4' energy: -28.413 flat angles C4'-P-C4' energy: -33.622 flat angles P-C4'-P energy: -25.329 tors. eta vs tors. theta energy: -48.576 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -590.900042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.900042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.009870 (E_RNA) where: Base-Base interactions energy: -429.346 where: short stacking energy: -165.711 Base-Backbone interact. energy: -0.003 local terms energy: -161.660503 where: bonds (distance) C4'-P energy: -25.678 bonds (distance) P-C4' energy: -25.810 flat angles C4'-P-C4' energy: -33.995 flat angles P-C4'-P energy: -24.485 tors. eta vs tors. theta energy: -51.693 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: 5 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -561.489999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.489999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.002508 (E_RNA) where: Base-Base interactions energy: -418.830 where: short stacking energy: -152.183 Base-Backbone interact. energy: -0.252 local terms energy: -143.558469 where: bonds (distance) C4'-P energy: -23.599 bonds (distance) P-C4' energy: -25.809 flat angles C4'-P-C4' energy: -27.974 flat angles P-C4'-P energy: -23.288 tors. eta vs tors. theta energy: -42.889 Dist. restrs. and SS energy: 0.513 (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: 3 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -533.612603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.612603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.450414 (E_RNA) where: Base-Base interactions energy: -399.970 where: short stacking energy: -144.049 Base-Backbone interact. energy: -1.688 local terms energy: -132.792325 where: bonds (distance) C4'-P energy: -26.670 bonds (distance) P-C4' energy: -25.782 flat angles C4'-P-C4' energy: -27.718 flat angles P-C4'-P energy: -15.042 tors. eta vs tors. theta energy: -37.580 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -552.215969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.215969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.912011 (E_RNA) where: Base-Base interactions energy: -396.757 where: short stacking energy: -153.445 Base-Backbone interact. energy: 1.869 local terms energy: -158.023338 where: bonds (distance) C4'-P energy: -29.021 bonds (distance) P-C4' energy: -30.085 flat angles C4'-P-C4' energy: -29.358 flat angles P-C4'-P energy: -25.797 tors. eta vs tors. theta energy: -43.762 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -515.162577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.162577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.412694 (E_RNA) where: Base-Base interactions energy: -389.264 where: short stacking energy: -139.556 Base-Backbone interact. energy: -0.777 local terms energy: -125.371594 where: bonds (distance) C4'-P energy: -23.527 bonds (distance) P-C4' energy: -21.175 flat angles C4'-P-C4' energy: -25.688 flat angles P-C4'-P energy: -16.292 tors. eta vs tors. theta energy: -38.689 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: 6 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -476.214437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.214437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.847692 (E_RNA) where: Base-Base interactions energy: -361.765 where: short stacking energy: -125.737 Base-Backbone interact. energy: -0.438 local terms energy: -116.645259 where: bonds (distance) C4'-P energy: -23.380 bonds (distance) P-C4' energy: -21.137 flat angles C4'-P-C4' energy: -29.099 flat angles P-C4'-P energy: -9.752 tors. eta vs tors. theta energy: -33.278 Dist. restrs. and SS energy: 2.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -493.660275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.660275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.168107 (E_RNA) where: Base-Base interactions energy: -362.044 where: short stacking energy: -138.610 Base-Backbone interact. energy: 0.252 local terms energy: -133.376493 where: bonds (distance) C4'-P energy: -23.573 bonds (distance) P-C4' energy: -21.358 flat angles C4'-P-C4' energy: -32.566 flat angles P-C4'-P energy: -17.766 tors. eta vs tors. theta energy: -38.113 Dist. restrs. and SS energy: 1.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -478.501452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.501452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.049868 (E_RNA) where: Base-Base interactions energy: -349.220 where: short stacking energy: -137.029 Base-Backbone interact. energy: -0.305 local terms energy: -133.524618 where: bonds (distance) C4'-P energy: -20.732 bonds (distance) P-C4' energy: -25.741 flat angles C4'-P-C4' energy: -27.607 flat angles P-C4'-P energy: -21.042 tors. eta vs tors. theta energy: -38.403 Dist. restrs. and SS energy: 4.548 (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: 1 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -608.678820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.678820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.923812 (E_RNA) where: Base-Base interactions energy: -447.238 where: short stacking energy: -174.434 Base-Backbone interact. energy: -0.001 local terms energy: -161.685158 where: bonds (distance) C4'-P energy: -28.622 bonds (distance) P-C4' energy: -24.459 flat angles C4'-P-C4' energy: -33.024 flat angles P-C4'-P energy: -24.482 tors. eta vs tors. theta energy: -51.098 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -601.074189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.074189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.354413 (E_RNA) where: Base-Base interactions energy: -434.314 where: short stacking energy: -164.271 Base-Backbone interact. energy: -0.007 local terms energy: -167.032686 where: bonds (distance) C4'-P energy: -32.941 bonds (distance) P-C4' energy: -26.130 flat angles C4'-P-C4' energy: -35.195 flat angles P-C4'-P energy: -23.903 tors. eta vs tors. theta energy: -48.864 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: 9 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -578.394051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.394051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.787257 (E_RNA) where: Base-Base interactions energy: -430.139 where: short stacking energy: -164.348 Base-Backbone interact. energy: 0.258 local terms energy: -148.906967 where: bonds (distance) C4'-P energy: -24.860 bonds (distance) P-C4' energy: -28.185 flat angles C4'-P-C4' energy: -27.898 flat angles P-C4'-P energy: -17.980 tors. eta vs tors. theta energy: -49.984 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -561.961989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.961989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.206436 (E_RNA) where: Base-Base interactions energy: -415.212 where: short stacking energy: -154.287 Base-Backbone interact. energy: -0.669 local terms energy: -146.324833 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -25.009 flat angles C4'-P-C4' energy: -31.931 flat angles P-C4'-P energy: -20.481 tors. eta vs tors. theta energy: -43.381 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -534.676913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.676913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.078796 (E_RNA) where: Base-Base interactions energy: -392.533 where: short stacking energy: -148.611 Base-Backbone interact. energy: -0.522 local terms energy: -142.024272 where: bonds (distance) C4'-P energy: -24.161 bonds (distance) P-C4' energy: -28.585 flat angles C4'-P-C4' energy: -30.373 flat angles P-C4'-P energy: -18.927 tors. eta vs tors. theta energy: -39.978 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: 4 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -549.367114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.367114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.122271 (E_RNA) where: Base-Base interactions energy: -413.200 where: short stacking energy: -156.362 Base-Backbone interact. energy: 4.400 local terms energy: -141.322210 where: bonds (distance) C4'-P energy: -24.713 bonds (distance) P-C4' energy: -25.862 flat angles C4'-P-C4' energy: -30.385 flat angles P-C4'-P energy: -19.282 tors. eta vs tors. theta energy: -41.080 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -515.760521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.760521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.622393 (E_RNA) where: Base-Base interactions energy: -387.665 where: short stacking energy: -146.971 Base-Backbone interact. energy: -1.277 local terms energy: -127.680962 where: bonds (distance) C4'-P energy: -19.748 bonds (distance) P-C4' energy: -28.201 flat angles C4'-P-C4' energy: -23.423 flat angles P-C4'-P energy: -19.361 tors. eta vs tors. theta energy: -36.948 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -487.513129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.513129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.858298 (E_RNA) where: Base-Base interactions energy: -370.043 where: short stacking energy: -142.983 Base-Backbone interact. energy: -0.121 local terms energy: -118.693835 where: bonds (distance) C4'-P energy: -20.313 bonds (distance) P-C4' energy: -29.318 flat angles C4'-P-C4' energy: -24.710 flat angles P-C4'-P energy: -10.115 tors. eta vs tors. theta energy: -34.239 Dist. restrs. and SS energy: 1.345 (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: 6 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -479.333774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.333774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.698198 (E_RNA) where: Base-Base interactions energy: -363.659 where: short stacking energy: -142.760 Base-Backbone interact. energy: 0.639 local terms energy: -117.677584 where: bonds (distance) C4'-P energy: -22.272 bonds (distance) P-C4' energy: -19.398 flat angles C4'-P-C4' energy: -25.864 flat angles P-C4'-P energy: -14.504 tors. eta vs tors. theta energy: -35.640 Dist. restrs. and SS energy: 1.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -469.055153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.055153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.930526 (E_RNA) where: Base-Base interactions energy: -345.987 where: short stacking energy: -129.734 Base-Backbone interact. energy: -0.454 local terms energy: -126.489179 where: bonds (distance) C4'-P energy: -18.641 bonds (distance) P-C4' energy: -22.203 flat angles C4'-P-C4' energy: -31.687 flat angles P-C4'-P energy: -19.259 tors. eta vs tors. theta energy: -34.699 Dist. restrs. and SS energy: 3.875 (S_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: 170 Temperature: 0.900000 Total energy: -608.050343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.050343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.365813 (E_RNA) where: Base-Base interactions energy: -439.382 where: short stacking energy: -171.493 Base-Backbone interact. energy: -0.045 local terms energy: -168.939575 where: bonds (distance) C4'-P energy: -27.598 bonds (distance) P-C4' energy: -28.590 flat angles C4'-P-C4' energy: -34.912 flat angles P-C4'-P energy: -27.494 tors. eta vs tors. theta energy: -50.346 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -594.882422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.882422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.221665 (E_RNA) where: Base-Base interactions energy: -429.196 where: short stacking energy: -162.671 Base-Backbone interact. energy: 0.833 local terms energy: -166.857994 where: bonds (distance) C4'-P energy: -28.786 bonds (distance) P-C4' energy: -32.097 flat angles C4'-P-C4' energy: -32.495 flat angles P-C4'-P energy: -24.526 tors. eta vs tors. theta energy: -48.954 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: 3, replica: 9 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -585.948404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.948404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.058592 (E_RNA) where: Base-Base interactions energy: -428.288 where: short stacking energy: -166.374 Base-Backbone interact. energy: -0.335 local terms energy: -157.435207 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -24.379 flat angles C4'-P-C4' energy: -34.065 flat angles P-C4'-P energy: -24.102 tors. eta vs tors. theta energy: -49.056 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: 5 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -556.874191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.874191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.953443 (E_RNA) where: Base-Base interactions energy: -405.847 where: short stacking energy: -154.296 Base-Backbone interact. energy: -0.552 local terms energy: -151.309438 where: bonds (distance) C4'-P energy: -26.648 bonds (distance) P-C4' energy: -25.174 flat angles C4'-P-C4' energy: -29.841 flat angles P-C4'-P energy: -24.775 tors. eta vs tors. theta energy: -44.871 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.755 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -543.230950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.230950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.737272 (E_RNA) where: Base-Base interactions energy: -399.392 where: short stacking energy: -146.957 Base-Backbone interact. energy: -0.350 local terms energy: -144.202752 where: bonds (distance) C4'-P energy: -23.922 bonds (distance) P-C4' energy: -29.307 flat angles C4'-P-C4' energy: -25.922 flat angles P-C4'-P energy: -24.989 tors. eta vs tors. theta energy: -40.063 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -524.668712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.668712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.361577 (E_RNA) where: Base-Base interactions energy: -396.046 where: short stacking energy: -150.468 Base-Backbone interact. energy: 3.385 local terms energy: -132.700533 where: bonds (distance) C4'-P energy: -22.852 bonds (distance) P-C4' energy: -22.826 flat angles C4'-P-C4' energy: -33.146 flat angles P-C4'-P energy: -14.048 tors. eta vs tors. theta energy: -39.829 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: 7, replica: 2 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -504.863772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.863772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.731194 (E_RNA) where: Base-Base interactions energy: -376.769 where: short stacking energy: -134.060 Base-Backbone interact. energy: -0.645 local terms energy: -128.317197 where: bonds (distance) C4'-P energy: -17.900 bonds (distance) P-C4' energy: -28.803 flat angles C4'-P-C4' energy: -29.632 flat angles P-C4'-P energy: -14.689 tors. eta vs tors. theta energy: -37.293 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -501.320123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.320123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.355994 (E_RNA) where: Base-Base interactions energy: -374.076 where: short stacking energy: -135.094 Base-Backbone interact. energy: -0.773 local terms energy: -131.506989 where: bonds (distance) C4'-P energy: -22.371 bonds (distance) P-C4' energy: -21.590 flat angles C4'-P-C4' energy: -33.780 flat angles P-C4'-P energy: -19.984 tors. eta vs tors. theta energy: -33.782 Dist. restrs. and SS energy: 5.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -500.261743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.261743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.697295 (E_RNA) where: Base-Base interactions energy: -379.762 where: short stacking energy: -140.927 Base-Backbone interact. energy: 2.581 local terms energy: -124.516584 where: bonds (distance) C4'-P energy: -19.024 bonds (distance) P-C4' energy: -21.765 flat angles C4'-P-C4' energy: -25.062 flat angles P-C4'-P energy: -18.836 tors. eta vs tors. theta energy: -39.830 Dist. restrs. and SS energy: 1.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -469.901733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.901733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.234533 (E_RNA) where: Base-Base interactions energy: -340.141 where: short stacking energy: -112.025 Base-Backbone interact. energy: -0.063 local terms energy: -132.030670 where: bonds (distance) C4'-P energy: -22.227 bonds (distance) P-C4' energy: -25.408 flat angles C4'-P-C4' energy: -28.272 flat angles P-C4'-P energy: -19.275 tors. eta vs tors. theta energy: -36.849 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: 1, replica: 1 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -599.774270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.774270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.152721 (E_RNA) where: Base-Base interactions energy: -435.611 where: short stacking energy: -169.142 Base-Backbone interact. energy: -0.004 local terms energy: -164.538249 where: bonds (distance) C4'-P energy: -26.939 bonds (distance) P-C4' energy: -31.940 flat angles C4'-P-C4' energy: -31.613 flat angles P-C4'-P energy: -24.614 tors. eta vs tors. theta energy: -49.432 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -594.726421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.726421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.909028 (E_RNA) where: Base-Base interactions energy: -434.693 where: short stacking energy: -165.767 Base-Backbone interact. energy: -0.000 local terms energy: -160.319182 where: bonds (distance) C4'-P energy: -27.936 bonds (distance) P-C4' energy: -30.391 flat angles C4'-P-C4' energy: -27.635 flat angles P-C4'-P energy: -25.031 tors. eta vs tors. theta energy: -49.325 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -583.700636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.700636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.966435 (E_RNA) where: Base-Base interactions energy: -428.781 where: short stacking energy: -157.426 Base-Backbone interact. energy: -0.001 local terms energy: -155.184666 where: bonds (distance) C4'-P energy: -24.844 bonds (distance) P-C4' energy: -26.782 flat angles C4'-P-C4' energy: -31.156 flat angles P-C4'-P energy: -24.388 tors. eta vs tors. theta energy: -48.015 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: 5 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -561.615572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.615572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.861901 (E_RNA) where: Base-Base interactions energy: -414.844 where: short stacking energy: -157.469 Base-Backbone interact. energy: -0.315 local terms energy: -148.144428 where: bonds (distance) C4'-P energy: -24.241 bonds (distance) P-C4' energy: -27.807 flat angles C4'-P-C4' energy: -28.695 flat angles P-C4'-P energy: -22.911 tors. eta vs tors. theta energy: -44.489 Dist. restrs. and SS energy: 1.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.442 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -546.973145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.973145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.552157 (E_RNA) where: Base-Base interactions energy: -404.819 where: short stacking energy: -150.477 Base-Backbone interact. energy: 1.177 local terms energy: -143.910494 where: bonds (distance) C4'-P energy: -29.589 bonds (distance) P-C4' energy: -26.937 flat angles C4'-P-C4' energy: -23.937 flat angles P-C4'-P energy: -24.252 tors. eta vs tors. theta energy: -39.194 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -536.727015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.727015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.668498 (E_RNA) where: Base-Base interactions energy: -398.098 where: short stacking energy: -144.198 Base-Backbone interact. energy: -0.058 local terms energy: -139.512669 where: bonds (distance) C4'-P energy: -26.156 bonds (distance) P-C4' energy: -29.355 flat angles C4'-P-C4' energy: -28.815 flat angles P-C4'-P energy: -15.226 tors. eta vs tors. theta energy: -39.961 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: 2 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -506.740998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.740998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.587891 (E_RNA) where: Base-Base interactions energy: -372.527 where: short stacking energy: -144.638 Base-Backbone interact. energy: 0.234 local terms energy: -137.294508 where: bonds (distance) C4'-P energy: -27.842 bonds (distance) P-C4' energy: -28.999 flat angles C4'-P-C4' energy: -26.762 flat angles P-C4'-P energy: -15.461 tors. eta vs tors. theta energy: -38.231 Dist. restrs. and SS energy: 2.847 (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: 10 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -517.292652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.292652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.724010 (E_RNA) where: Base-Base interactions energy: -381.070 where: short stacking energy: -140.711 Base-Backbone interact. energy: 0.575 local terms energy: -137.229157 where: bonds (distance) C4'-P energy: -20.438 bonds (distance) P-C4' energy: -27.124 flat angles C4'-P-C4' energy: -26.872 flat angles P-C4'-P energy: -23.858 tors. eta vs tors. theta energy: -38.936 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -486.479766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.479766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.974369 (E_RNA) where: Base-Base interactions energy: -372.260 where: short stacking energy: -135.446 Base-Backbone interact. energy: -0.507 local terms energy: -115.207056 where: bonds (distance) C4'-P energy: -19.975 bonds (distance) P-C4' energy: -20.630 flat angles C4'-P-C4' energy: -24.043 flat angles P-C4'-P energy: -15.921 tors. eta vs tors. theta energy: -34.638 Dist. restrs. and SS energy: 1.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -470.504935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.504935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.585438 (E_RNA) where: Base-Base interactions energy: -361.724 where: short stacking energy: -126.160 Base-Backbone interact. energy: 2.957 local terms energy: -112.818493 where: bonds (distance) C4'-P energy: -20.927 bonds (distance) P-C4' energy: -16.983 flat angles C4'-P-C4' energy: -27.381 flat angles P-C4'-P energy: -12.438 tors. eta vs tors. theta energy: -35.089 Dist. restrs. and SS energy: 1.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -609.999624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.999624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.052947 (E_RNA) where: Base-Base interactions energy: -436.427 where: short stacking energy: -167.877 Base-Backbone interact. energy: -0.000 local terms energy: -173.811881 where: bonds (distance) C4'-P energy: -29.103 bonds (distance) P-C4' energy: -30.710 flat angles C4'-P-C4' energy: -35.241 flat angles P-C4'-P energy: -29.223 tors. eta vs tors. theta energy: -49.535 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -597.036719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.036719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.208723 (E_RNA) where: Base-Base interactions energy: -436.976 where: short stacking energy: -174.785 Base-Backbone interact. energy: -0.046 local terms energy: -160.186532 where: bonds (distance) C4'-P energy: -27.220 bonds (distance) P-C4' energy: -28.778 flat angles C4'-P-C4' energy: -29.385 flat angles P-C4'-P energy: -25.105 tors. eta vs tors. theta energy: -49.698 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -591.068912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.068912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.440860 (E_RNA) where: Base-Base interactions energy: -435.391 where: short stacking energy: -166.366 Base-Backbone interact. energy: -0.003 local terms energy: -156.047338 where: bonds (distance) C4'-P energy: -22.755 bonds (distance) P-C4' energy: -24.311 flat angles C4'-P-C4' energy: -33.367 flat angles P-C4'-P energy: -25.642 tors. eta vs tors. theta energy: -49.973 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: 172 Temperature: 1.050000 Total energy: -567.668904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.668904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.913624 (E_RNA) where: Base-Base interactions energy: -414.748 where: short stacking energy: -154.298 Base-Backbone interact. energy: -1.052 local terms energy: -152.922724 where: bonds (distance) C4'-P energy: -29.377 bonds (distance) P-C4' energy: -29.439 flat angles C4'-P-C4' energy: -31.114 flat angles P-C4'-P energy: -17.842 tors. eta vs tors. theta energy: -45.150 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.809 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -535.544983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.544983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.445561 (E_RNA) where: Base-Base interactions energy: -389.363 where: short stacking energy: -140.831 Base-Backbone interact. energy: 1.167 local terms energy: -149.249597 where: bonds (distance) C4'-P energy: -24.503 bonds (distance) P-C4' energy: -27.472 flat angles C4'-P-C4' energy: -32.949 flat angles P-C4'-P energy: -21.514 tors. eta vs tors. theta energy: -42.812 Dist. restrs. and SS energy: 1.901 (S_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: 172 Temperature: 1.150000 Total energy: -545.069276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.069276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.599844 (E_RNA) where: Base-Base interactions energy: -414.256 where: short stacking energy: -153.791 Base-Backbone interact. energy: 0.984 local terms energy: -132.327617 where: bonds (distance) C4'-P energy: -22.311 bonds (distance) P-C4' energy: -24.032 flat angles C4'-P-C4' energy: -30.122 flat angles P-C4'-P energy: -15.316 tors. eta vs tors. theta energy: -40.546 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -516.829690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.829690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.920199 (E_RNA) where: Base-Base interactions energy: -380.508 where: short stacking energy: -137.924 Base-Backbone interact. energy: -0.521 local terms energy: -138.891125 where: bonds (distance) C4'-P energy: -22.268 bonds (distance) P-C4' energy: -27.270 flat angles C4'-P-C4' energy: -27.899 flat angles P-C4'-P energy: -20.048 tors. eta vs tors. theta energy: -41.407 Dist. restrs. and SS energy: 3.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -517.358108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.358108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.214816 (E_RNA) where: Base-Base interactions energy: -383.942 where: short stacking energy: -147.421 Base-Backbone interact. energy: 1.583 local terms energy: -135.855725 where: bonds (distance) C4'-P energy: -23.119 bonds (distance) P-C4' energy: -24.299 flat angles C4'-P-C4' energy: -30.481 flat angles P-C4'-P energy: -18.386 tors. eta vs tors. theta energy: -39.570 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -494.624394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.624394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.340975 (E_RNA) where: Base-Base interactions energy: -370.623 where: short stacking energy: -134.723 Base-Backbone interact. energy: -1.987 local terms energy: -125.730641 where: bonds (distance) C4'-P energy: -20.638 bonds (distance) P-C4' energy: -29.180 flat angles C4'-P-C4' energy: -20.310 flat angles P-C4'-P energy: -19.809 tors. eta vs tors. theta energy: -35.793 Dist. restrs. and SS energy: 3.717 (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: 172 Temperature: 1.350000 Total energy: -456.829766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.829766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.769277 (E_RNA) where: Base-Base interactions energy: -331.176 where: short stacking energy: -123.634 Base-Backbone interact. energy: 0.177 local terms energy: -128.770460 where: bonds (distance) C4'-P energy: -22.494 bonds (distance) P-C4' energy: -31.216 flat angles C4'-P-C4' energy: -26.167 flat angles P-C4'-P energy: -11.824 tors. eta vs tors. theta energy: -37.069 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: 1, replica: 9 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -599.334393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.334393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.574286 (E_RNA) where: Base-Base interactions energy: -428.549 where: short stacking energy: -163.909 Base-Backbone interact. energy: -0.150 local terms energy: -170.875169 where: bonds (distance) C4'-P energy: -30.196 bonds (distance) P-C4' energy: -30.067 flat angles C4'-P-C4' energy: -35.916 flat angles P-C4'-P energy: -24.105 tors. eta vs tors. theta energy: -50.591 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: 1 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -601.258861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.258861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.435057 (E_RNA) where: Base-Base interactions energy: -437.887 where: short stacking energy: -168.631 Base-Backbone interact. energy: -0.208 local terms energy: -163.340263 where: bonds (distance) C4'-P energy: -28.454 bonds (distance) P-C4' energy: -26.896 flat angles C4'-P-C4' energy: -32.736 flat angles P-C4'-P energy: -25.848 tors. eta vs tors. theta energy: -49.407 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: 7 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -588.809001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.809001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.172003 (E_RNA) where: Base-Base interactions energy: -438.381 where: short stacking energy: -170.187 Base-Backbone interact. energy: -0.001 local terms energy: -150.790817 where: bonds (distance) C4'-P energy: -23.070 bonds (distance) P-C4' energy: -30.843 flat angles C4'-P-C4' energy: -26.974 flat angles P-C4'-P energy: -19.091 tors. eta vs tors. theta energy: -50.812 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -569.661445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.661445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.811126 (E_RNA) where: Base-Base interactions energy: -425.583 where: short stacking energy: -157.864 Base-Backbone interact. energy: 0.000 local terms energy: -144.875394 where: bonds (distance) C4'-P energy: -23.470 bonds (distance) P-C4' energy: -22.592 flat angles C4'-P-C4' energy: -28.246 flat angles P-C4'-P energy: -24.036 tors. eta vs tors. theta energy: -46.532 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.648 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -534.232326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.232326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.601239 (E_RNA) where: Base-Base interactions energy: -402.713 where: short stacking energy: -147.273 Base-Backbone interact. energy: 7.711 local terms energy: -139.599340 where: bonds (distance) C4'-P energy: -23.783 bonds (distance) P-C4' energy: -19.957 flat angles C4'-P-C4' energy: -28.653 flat angles P-C4'-P energy: -26.368 tors. eta vs tors. theta energy: -40.839 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: 10 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -519.430833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.430833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.799491 (E_RNA) where: Base-Base interactions energy: -392.336 where: short stacking energy: -145.727 Base-Backbone interact. energy: -0.391 local terms energy: -128.072269 where: bonds (distance) C4'-P energy: -17.611 bonds (distance) P-C4' energy: -25.231 flat angles C4'-P-C4' energy: -29.765 flat angles P-C4'-P energy: -16.940 tors. eta vs tors. theta energy: -38.526 Dist. restrs. and SS energy: 1.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -534.450445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.450445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.876791 (E_RNA) where: Base-Base interactions energy: -396.276 where: short stacking energy: -146.727 Base-Backbone interact. energy: 1.532 local terms energy: -140.365505 where: bonds (distance) C4'-P energy: -23.818 bonds (distance) P-C4' energy: -23.708 flat angles C4'-P-C4' energy: -29.333 flat angles P-C4'-P energy: -21.839 tors. eta vs tors. theta energy: -41.668 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -521.253835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.253835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.143764 (E_RNA) where: Base-Base interactions energy: -380.340 where: short stacking energy: -143.407 Base-Backbone interact. energy: 1.731 local terms energy: -143.535206 where: bonds (distance) C4'-P energy: -24.874 bonds (distance) P-C4' energy: -29.490 flat angles C4'-P-C4' energy: -29.059 flat angles P-C4'-P energy: -20.949 tors. eta vs tors. theta energy: -39.163 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -477.529866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.529866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.396573 (E_RNA) where: Base-Base interactions energy: -355.749 where: short stacking energy: -129.617 Base-Backbone interact. energy: -0.582 local terms energy: -122.065572 where: bonds (distance) C4'-P energy: -24.765 bonds (distance) P-C4' energy: -17.461 flat angles C4'-P-C4' energy: -31.308 flat angles P-C4'-P energy: -12.705 tors. eta vs tors. theta energy: -35.826 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -482.741746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.741746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.030352 (E_RNA) where: Base-Base interactions energy: -362.519 where: short stacking energy: -141.319 Base-Backbone interact. energy: -0.404 local terms energy: -121.107260 where: bonds (distance) C4'-P energy: -14.528 bonds (distance) P-C4' energy: -21.426 flat angles C4'-P-C4' energy: -27.231 flat angles P-C4'-P energy: -21.051 tors. eta vs tors. theta energy: -36.871 Dist. restrs. and SS energy: 1.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -604.507901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.507901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.883167 (E_RNA) where: Base-Base interactions energy: -439.953 where: short stacking energy: -173.111 Base-Backbone interact. energy: -0.001 local terms energy: -164.929151 where: bonds (distance) C4'-P energy: -28.430 bonds (distance) P-C4' energy: -30.024 flat angles C4'-P-C4' energy: -29.982 flat angles P-C4'-P energy: -24.377 tors. eta vs tors. theta energy: -52.116 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: 2, replica: 9 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -592.895332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.895332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.147283 (E_RNA) where: Base-Base interactions energy: -438.071 where: short stacking energy: -170.517 Base-Backbone interact. energy: -0.009 local terms energy: -155.066558 where: bonds (distance) C4'-P energy: -20.887 bonds (distance) P-C4' energy: -30.464 flat angles C4'-P-C4' energy: -31.756 flat angles P-C4'-P energy: -23.515 tors. eta vs tors. theta energy: -48.444 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: 7 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -596.322795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.322795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.499844 (E_RNA) where: Base-Base interactions energy: -429.713 where: short stacking energy: -160.075 Base-Backbone interact. energy: -0.242 local terms energy: -166.544910 where: bonds (distance) C4'-P energy: -30.263 bonds (distance) P-C4' energy: -26.146 flat angles C4'-P-C4' energy: -31.278 flat angles P-C4'-P energy: -29.720 tors. eta vs tors. theta energy: -49.136 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -565.327751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.327751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.606712 (E_RNA) where: Base-Base interactions energy: -415.728 where: short stacking energy: -155.709 Base-Backbone interact. energy: -0.623 local terms energy: -149.255968 where: bonds (distance) C4'-P energy: -22.171 bonds (distance) P-C4' energy: -27.200 flat angles C4'-P-C4' energy: -29.301 flat angles P-C4'-P energy: -23.247 tors. eta vs tors. theta energy: -47.338 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: 5, replica: 3 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -538.168962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.168962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.564207 (E_RNA) where: Base-Base interactions energy: -397.162 where: short stacking energy: -150.798 Base-Backbone interact. energy: 1.299 local terms energy: -142.700768 where: bonds (distance) C4'-P energy: -23.430 bonds (distance) P-C4' energy: -25.780 flat angles C4'-P-C4' energy: -24.746 flat angles P-C4'-P energy: -27.119 tors. eta vs tors. theta energy: -41.625 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -528.884970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.884970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.417750 (E_RNA) where: Base-Base interactions energy: -393.598 where: short stacking energy: -148.068 Base-Backbone interact. energy: -0.456 local terms energy: -135.364003 where: bonds (distance) C4'-P energy: -21.976 bonds (distance) P-C4' energy: -26.566 flat angles C4'-P-C4' energy: -26.667 flat angles P-C4'-P energy: -21.375 tors. eta vs tors. theta energy: -38.780 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: 7, replica: 2 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -531.981367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.981367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.537637 (E_RNA) where: Base-Base interactions energy: -401.668 where: short stacking energy: -147.565 Base-Backbone interact. energy: 5.757 local terms energy: -136.627124 where: bonds (distance) C4'-P energy: -26.405 bonds (distance) P-C4' energy: -22.078 flat angles C4'-P-C4' energy: -29.884 flat angles P-C4'-P energy: -18.729 tors. eta vs tors. theta energy: -39.532 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -516.244966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.244966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.248462 (E_RNA) where: Base-Base interactions energy: -378.994 where: short stacking energy: -144.256 Base-Backbone interact. energy: -0.176 local terms energy: -138.109592 where: bonds (distance) C4'-P energy: -28.164 bonds (distance) P-C4' energy: -15.842 flat angles C4'-P-C4' energy: -31.111 flat angles P-C4'-P energy: -22.012 tors. eta vs tors. theta energy: -40.980 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -463.907322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.907322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.769854 (E_RNA) where: Base-Base interactions energy: -338.400 where: short stacking energy: -112.841 Base-Backbone interact. energy: -0.423 local terms energy: -126.947435 where: bonds (distance) C4'-P energy: -20.311 bonds (distance) P-C4' energy: -27.637 flat angles C4'-P-C4' energy: -21.524 flat angles P-C4'-P energy: -20.584 tors. eta vs tors. theta energy: -36.892 Dist. restrs. and SS energy: 1.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -467.241212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.241212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.085198 (E_RNA) where: Base-Base interactions energy: -340.743 where: short stacking energy: -125.535 Base-Backbone interact. energy: -0.433 local terms energy: -130.367110 where: bonds (distance) C4'-P energy: -25.209 bonds (distance) P-C4' energy: -26.411 flat angles C4'-P-C4' energy: -25.449 flat angles P-C4'-P energy: -17.655 tors. eta vs tors. theta energy: -35.643 Dist. restrs. and SS energy: 3.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.458 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -604.658192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.658192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.912463 (E_RNA) where: Base-Base interactions energy: -441.925 where: short stacking energy: -176.584 Base-Backbone interact. energy: -0.002 local terms energy: -162.985949 where: bonds (distance) C4'-P energy: -29.369 bonds (distance) P-C4' energy: -29.836 flat angles C4'-P-C4' energy: -31.597 flat angles P-C4'-P energy: -22.887 tors. eta vs tors. theta energy: -49.297 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: 175 Temperature: 0.950000 Total energy: -604.437152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.437152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.562350 (E_RNA) where: Base-Base interactions energy: -437.942 where: short stacking energy: -164.280 Base-Backbone interact. energy: -0.662 local terms energy: -165.958399 where: bonds (distance) C4'-P energy: -26.305 bonds (distance) P-C4' energy: -32.522 flat angles C4'-P-C4' energy: -33.171 flat angles P-C4'-P energy: -26.165 tors. eta vs tors. theta energy: -47.796 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -589.473216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.473216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.698455 (E_RNA) where: Base-Base interactions energy: -433.972 where: short stacking energy: -165.358 Base-Backbone interact. energy: -0.310 local terms energy: -155.416148 where: bonds (distance) C4'-P energy: -27.191 bonds (distance) P-C4' energy: -26.660 flat angles C4'-P-C4' energy: -34.085 flat angles P-C4'-P energy: -19.631 tors. eta vs tors. theta energy: -47.849 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -546.815505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.815505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.350091 (E_RNA) where: Base-Base interactions energy: -395.305 where: short stacking energy: -141.490 Base-Backbone interact. energy: -0.777 local terms energy: -151.267773 where: bonds (distance) C4'-P energy: -27.650 bonds (distance) P-C4' energy: -30.897 flat angles C4'-P-C4' energy: -29.743 flat angles P-C4'-P energy: -21.231 tors. eta vs tors. theta energy: -41.747 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -565.691692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.691692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.385817 (E_RNA) where: Base-Base interactions energy: -420.489 where: short stacking energy: -162.159 Base-Backbone interact. energy: -0.398 local terms energy: -145.498367 where: bonds (distance) C4'-P energy: -24.466 bonds (distance) P-C4' energy: -26.053 flat angles C4'-P-C4' energy: -28.580 flat angles P-C4'-P energy: -21.141 tors. eta vs tors. theta energy: -45.259 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: 6, replica: 10 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -528.519293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.519293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.766672 (E_RNA) where: Base-Base interactions energy: -388.070 where: short stacking energy: -145.225 Base-Backbone interact. energy: 3.242 local terms energy: -144.938838 where: bonds (distance) C4'-P energy: -27.090 bonds (distance) P-C4' energy: -28.736 flat angles C4'-P-C4' energy: -28.764 flat angles P-C4'-P energy: -21.300 tors. eta vs tors. theta energy: -39.048 Dist. restrs. and SS energy: 1.247 (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: 2 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -529.296797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.296797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.542640 (E_RNA) where: Base-Base interactions energy: -394.945 where: short stacking energy: -145.968 Base-Backbone interact. energy: 4.118 local terms energy: -138.715215 where: bonds (distance) C4'-P energy: -22.781 bonds (distance) P-C4' energy: -29.779 flat angles C4'-P-C4' energy: -30.144 flat angles P-C4'-P energy: -16.533 tors. eta vs tors. theta energy: -39.478 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: 8, replica: 4 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -513.842496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.842496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.273003 (E_RNA) where: Base-Base interactions energy: -384.091 where: short stacking energy: -143.398 Base-Backbone interact. energy: -0.484 local terms energy: -130.698047 where: bonds (distance) C4'-P energy: -23.617 bonds (distance) P-C4' energy: -21.685 flat angles C4'-P-C4' energy: -26.117 flat angles P-C4'-P energy: -19.603 tors. eta vs tors. theta energy: -39.676 Dist. restrs. and SS energy: 1.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -490.234100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.234100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.916292 (E_RNA) where: Base-Base interactions energy: -371.661 where: short stacking energy: -138.551 Base-Backbone interact. energy: 2.205 local terms energy: -123.461208 where: bonds (distance) C4'-P energy: -20.204 bonds (distance) P-C4' energy: -24.543 flat angles C4'-P-C4' energy: -25.565 flat angles P-C4'-P energy: -17.597 tors. eta vs tors. theta energy: -35.551 Dist. restrs. and SS energy: 2.682 (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: 175 Temperature: 1.350000 Total energy: -464.490375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.490375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.265125 (E_RNA) where: Base-Base interactions energy: -337.717 where: short stacking energy: -128.120 Base-Backbone interact. energy: 0.213 local terms energy: -128.850076 where: bonds (distance) C4'-P energy: -24.222 bonds (distance) P-C4' energy: -23.346 flat angles C4'-P-C4' energy: -27.152 flat angles P-C4'-P energy: -18.770 tors. eta vs tors. theta energy: -35.360 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.090 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -613.149042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.149042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.306704 (E_RNA) where: Base-Base interactions energy: -438.492 where: short stacking energy: -170.468 Base-Backbone interact. energy: -0.003 local terms energy: -174.811958 where: bonds (distance) C4'-P energy: -30.212 bonds (distance) P-C4' energy: -34.316 flat angles C4'-P-C4' energy: -29.462 flat angles P-C4'-P energy: -28.366 tors. eta vs tors. theta energy: -52.456 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -592.746024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.746024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.915607 (E_RNA) where: Base-Base interactions energy: -425.724 where: short stacking energy: -165.893 Base-Backbone interact. energy: -0.097 local terms energy: -167.094578 where: bonds (distance) C4'-P energy: -32.384 bonds (distance) P-C4' energy: -29.655 flat angles C4'-P-C4' energy: -32.334 flat angles P-C4'-P energy: -24.928 tors. eta vs tors. theta energy: -47.793 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: 9 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -583.426082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.426082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.867808 (E_RNA) where: Base-Base interactions energy: -431.134 where: short stacking energy: -163.969 Base-Backbone interact. energy: -0.034 local terms energy: -152.698969 where: bonds (distance) C4'-P energy: -25.324 bonds (distance) P-C4' energy: -25.246 flat angles C4'-P-C4' energy: -25.200 flat angles P-C4'-P energy: -26.767 tors. eta vs tors. theta energy: -50.162 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: 3 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -548.005776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.005776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.120297 (E_RNA) where: Base-Base interactions energy: -412.262 where: short stacking energy: -148.029 Base-Backbone interact. energy: 1.678 local terms energy: -137.536097 where: bonds (distance) C4'-P energy: -24.575 bonds (distance) P-C4' energy: -20.258 flat angles C4'-P-C4' energy: -26.591 flat angles P-C4'-P energy: -24.763 tors. eta vs tors. theta energy: -41.349 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -562.204077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.204077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.336971 (E_RNA) where: Base-Base interactions energy: -427.836 where: short stacking energy: -163.077 Base-Backbone interact. energy: -0.758 local terms energy: -135.191217 where: bonds (distance) C4'-P energy: -17.276 bonds (distance) P-C4' energy: -19.903 flat angles C4'-P-C4' energy: -28.929 flat angles P-C4'-P energy: -23.760 tors. eta vs tors. theta energy: -45.323 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.448 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -538.951261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.951261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.474160 (E_RNA) where: Base-Base interactions energy: -399.825 where: short stacking energy: -149.629 Base-Backbone interact. energy: 2.943 local terms energy: -142.592172 where: bonds (distance) C4'-P energy: -23.662 bonds (distance) P-C4' energy: -27.714 flat angles C4'-P-C4' energy: -31.694 flat angles P-C4'-P energy: -18.927 tors. eta vs tors. theta energy: -40.595 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -521.543561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.543561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.209671 (E_RNA) where: Base-Base interactions energy: -381.187 where: short stacking energy: -146.028 Base-Backbone interact. energy: -1.333 local terms energy: -139.688904 where: bonds (distance) C4'-P energy: -30.388 bonds (distance) P-C4' energy: -24.574 flat angles C4'-P-C4' energy: -31.071 flat angles P-C4'-P energy: -18.043 tors. eta vs tors. theta energy: -35.614 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -511.130868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.130868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.274306 (E_RNA) where: Base-Base interactions energy: -377.254 where: short stacking energy: -137.963 Base-Backbone interact. energy: 0.166 local terms energy: -135.186517 where: bonds (distance) C4'-P energy: -19.313 bonds (distance) P-C4' energy: -24.349 flat angles C4'-P-C4' energy: -28.527 flat angles P-C4'-P energy: -21.341 tors. eta vs tors. theta energy: -41.656 Dist. restrs. and SS energy: 1.143 (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: 8 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -494.876721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.876721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.511245 (E_RNA) where: Base-Base interactions energy: -357.728 where: short stacking energy: -128.882 Base-Backbone interact. energy: -0.166 local terms energy: -140.102570 where: bonds (distance) C4'-P energy: -27.173 bonds (distance) P-C4' energy: -23.736 flat angles C4'-P-C4' energy: -30.002 flat angles P-C4'-P energy: -22.123 tors. eta vs tors. theta energy: -37.068 Dist. restrs. and SS energy: 1.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.486 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -487.352148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.352148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.285418 (E_RNA) where: Base-Base interactions energy: -361.557 where: short stacking energy: -134.375 Base-Backbone interact. energy: -0.481 local terms energy: -131.247119 where: bonds (distance) C4'-P energy: -20.952 bonds (distance) P-C4' energy: -23.340 flat angles C4'-P-C4' energy: -28.530 flat angles P-C4'-P energy: -22.635 tors. eta vs tors. theta energy: -35.791 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: 1 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -605.088596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.088596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.360155 (E_RNA) where: Base-Base interactions energy: -442.890 where: short stacking energy: -170.355 Base-Backbone interact. energy: -0.003 local terms energy: -162.466483 where: bonds (distance) C4'-P energy: -30.891 bonds (distance) P-C4' energy: -27.988 flat angles C4'-P-C4' energy: -31.623 flat angles P-C4'-P energy: -21.353 tors. eta vs tors. theta energy: -50.611 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: 9 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -603.604298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.604298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.771990 (E_RNA) where: Base-Base interactions energy: -443.057 where: short stacking energy: -173.655 Base-Backbone interact. energy: -0.013 local terms energy: -160.701887 where: bonds (distance) C4'-P energy: -27.716 bonds (distance) P-C4' energy: -29.692 flat angles C4'-P-C4' energy: -33.113 flat angles P-C4'-P energy: -19.905 tors. eta vs tors. theta energy: -50.276 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -584.188800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.188800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.631573 (E_RNA) where: Base-Base interactions energy: -428.269 where: short stacking energy: -160.736 Base-Backbone interact. energy: -0.005 local terms energy: -156.357661 where: bonds (distance) C4'-P energy: -27.013 bonds (distance) P-C4' energy: -31.742 flat angles C4'-P-C4' energy: -29.503 flat angles P-C4'-P energy: -24.644 tors. eta vs tors. theta energy: -43.456 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: 4, replica: 5 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -567.624980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.624980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.219965 (E_RNA) where: Base-Base interactions energy: -420.029 where: short stacking energy: -163.243 Base-Backbone interact. energy: 0.760 local terms energy: -148.950900 where: bonds (distance) C4'-P energy: -27.631 bonds (distance) P-C4' energy: -24.338 flat angles C4'-P-C4' energy: -29.991 flat angles P-C4'-P energy: -22.092 tors. eta vs tors. theta energy: -44.899 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: 5, replica: 3 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -538.109719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.109719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.719708 (E_RNA) where: Base-Base interactions energy: -398.323 where: short stacking energy: -147.983 Base-Backbone interact. energy: 0.157 local terms energy: -140.553507 where: bonds (distance) C4'-P energy: -20.946 bonds (distance) P-C4' energy: -26.368 flat angles C4'-P-C4' energy: -31.644 flat angles P-C4'-P energy: -18.851 tors. eta vs tors. theta energy: -42.745 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -540.342917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.342917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.474626 (E_RNA) where: Base-Base interactions energy: -401.773 where: short stacking energy: -154.109 Base-Backbone interact. energy: 0.057 local terms energy: -139.758224 where: bonds (distance) C4'-P energy: -22.037 bonds (distance) P-C4' energy: -21.084 flat angles C4'-P-C4' energy: -32.871 flat angles P-C4'-P energy: -20.623 tors. eta vs tors. theta energy: -43.143 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: 7, replica: 2 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -515.312665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.312665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.074071 (E_RNA) where: Base-Base interactions energy: -387.087 where: short stacking energy: -140.303 Base-Backbone interact. energy: 0.541 local terms energy: -129.528098 where: bonds (distance) C4'-P energy: -20.228 bonds (distance) P-C4' energy: -26.254 flat angles C4'-P-C4' energy: -26.697 flat angles P-C4'-P energy: -18.893 tors. eta vs tors. theta energy: -37.456 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: 8 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -503.446008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.446008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.104014 (E_RNA) where: Base-Base interactions energy: -384.392 where: short stacking energy: -138.847 Base-Backbone interact. energy: -2.537 local terms energy: -122.548416 where: bonds (distance) C4'-P energy: -21.770 bonds (distance) P-C4' energy: -18.136 flat angles C4'-P-C4' energy: -25.988 flat angles P-C4'-P energy: -17.952 tors. eta vs tors. theta energy: -38.702 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.373 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -521.060971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.060971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.518205 (E_RNA) where: Base-Base interactions energy: -393.444 where: short stacking energy: -148.730 Base-Backbone interact. energy: 0.259 local terms energy: -128.333284 where: bonds (distance) C4'-P energy: -18.130 bonds (distance) P-C4' energy: -23.895 flat angles C4'-P-C4' energy: -31.055 flat angles P-C4'-P energy: -15.512 tors. eta vs tors. theta energy: -39.742 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: 10, replica: 6 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -460.318509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.318509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.599459 (E_RNA) where: Base-Base interactions energy: -342.991 where: short stacking energy: -118.938 Base-Backbone interact. energy: -0.634 local terms energy: -122.974839 where: bonds (distance) C4'-P energy: -27.340 bonds (distance) P-C4' energy: -29.294 flat angles C4'-P-C4' energy: -23.368 flat angles P-C4'-P energy: -9.506 tors. eta vs tors. theta energy: -33.467 Dist. restrs. and SS energy: 6.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -605.833736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.833736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.858304 (E_RNA) where: Base-Base interactions energy: -445.614 where: short stacking energy: -172.832 Base-Backbone interact. energy: -0.002 local terms energy: -160.242222 where: bonds (distance) C4'-P energy: -27.949 bonds (distance) P-C4' energy: -22.472 flat angles C4'-P-C4' energy: -36.001 flat angles P-C4'-P energy: -22.005 tors. eta vs tors. theta energy: -51.815 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -601.817528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.817528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.988816 (E_RNA) where: Base-Base interactions energy: -435.706 where: short stacking energy: -168.866 Base-Backbone interact. energy: -0.003 local terms energy: -166.279718 where: bonds (distance) C4'-P energy: -26.876 bonds (distance) P-C4' energy: -31.125 flat angles C4'-P-C4' energy: -33.058 flat angles P-C4'-P energy: -23.974 tors. eta vs tors. theta energy: -51.247 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -600.879417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.879417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.506925 (E_RNA) where: Base-Base interactions energy: -437.918 where: short stacking energy: -163.041 Base-Backbone interact. energy: -0.167 local terms energy: -163.421438 where: bonds (distance) C4'-P energy: -26.200 bonds (distance) P-C4' energy: -31.791 flat angles C4'-P-C4' energy: -34.903 flat angles P-C4'-P energy: -24.491 tors. eta vs tors. theta energy: -46.036 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: 4, replica: 5 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -571.120096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.120096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.538598 (E_RNA) where: Base-Base interactions energy: -423.215 where: short stacking energy: -157.507 Base-Backbone interact. energy: 0.240 local terms energy: -148.562873 where: bonds (distance) C4'-P energy: -18.977 bonds (distance) P-C4' energy: -29.623 flat angles C4'-P-C4' energy: -30.144 flat angles P-C4'-P energy: -22.774 tors. eta vs tors. theta energy: -47.045 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -551.057198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.057198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.755671 (E_RNA) where: Base-Base interactions energy: -402.164 where: short stacking energy: -149.197 Base-Backbone interact. energy: -1.125 local terms energy: -150.466773 where: bonds (distance) C4'-P energy: -28.130 bonds (distance) P-C4' energy: -31.805 flat angles C4'-P-C4' energy: -31.209 flat angles P-C4'-P energy: -19.768 tors. eta vs tors. theta energy: -39.556 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: 6, replica: 10 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -529.504251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.504251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.775071 (E_RNA) where: Base-Base interactions energy: -398.601 where: short stacking energy: -151.081 Base-Backbone interact. energy: 0.908 local terms energy: -132.081947 where: bonds (distance) C4'-P energy: -21.119 bonds (distance) P-C4' energy: -27.073 flat angles C4'-P-C4' energy: -31.648 flat angles P-C4'-P energy: -12.403 tors. eta vs tors. theta energy: -39.838 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -514.840712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.840712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.357627 (E_RNA) where: Base-Base interactions energy: -376.944 where: short stacking energy: -132.057 Base-Backbone interact. energy: -0.722 local terms energy: -140.691106 where: bonds (distance) C4'-P energy: -24.152 bonds (distance) P-C4' energy: -24.229 flat angles C4'-P-C4' energy: -29.021 flat angles P-C4'-P energy: -23.824 tors. eta vs tors. theta energy: -39.465 Dist. restrs. and SS energy: 3.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -508.158370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.158370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.756447 (E_RNA) where: Base-Base interactions energy: -379.540 where: short stacking energy: -132.184 Base-Backbone interact. energy: -0.093 local terms energy: -130.259228 where: bonds (distance) C4'-P energy: -28.555 bonds (distance) P-C4' energy: -18.821 flat angles C4'-P-C4' energy: -27.646 flat angles P-C4'-P energy: -18.791 tors. eta vs tors. theta energy: -36.446 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.135 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -519.018122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.018122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.049204 (E_RNA) where: Base-Base interactions energy: -393.015 where: short stacking energy: -146.497 Base-Backbone interact. energy: 3.889 local terms energy: -130.923305 where: bonds (distance) C4'-P energy: -22.539 bonds (distance) P-C4' energy: -24.565 flat angles C4'-P-C4' energy: -25.267 flat angles P-C4'-P energy: -17.053 tors. eta vs tors. theta energy: -41.499 Dist. restrs. and SS energy: 1.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -491.266826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.266826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.848918 (E_RNA) where: Base-Base interactions energy: -371.529 where: short stacking energy: -141.244 Base-Backbone interact. energy: -0.395 local terms energy: -121.925104 where: bonds (distance) C4'-P energy: -21.079 bonds (distance) P-C4' energy: -23.017 flat angles C4'-P-C4' energy: -26.809 flat angles P-C4'-P energy: -13.481 tors. eta vs tors. theta energy: -37.539 Dist. restrs. and SS energy: 2.582 (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: 1 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -599.809560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.809560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.908525 (E_RNA) where: Base-Base interactions energy: -441.300 where: short stacking energy: -170.161 Base-Backbone interact. energy: -0.581 local terms energy: -158.027717 where: bonds (distance) C4'-P energy: -31.086 bonds (distance) P-C4' energy: -23.431 flat angles C4'-P-C4' energy: -32.070 flat angles P-C4'-P energy: -19.003 tors. eta vs tors. theta energy: -52.437 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: 9 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -603.938226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.938226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.049544 (E_RNA) where: Base-Base interactions energy: -434.263 where: short stacking energy: -169.106 Base-Backbone interact. energy: -0.002 local terms energy: -169.784296 where: bonds (distance) C4'-P energy: -28.042 bonds (distance) P-C4' energy: -28.153 flat angles C4'-P-C4' energy: -33.777 flat angles P-C4'-P energy: -27.720 tors. eta vs tors. theta energy: -52.092 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: 7 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -595.772004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.772004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.990074 (E_RNA) where: Base-Base interactions energy: -443.257 where: short stacking energy: -169.065 Base-Backbone interact. energy: -0.122 local terms energy: -152.611011 where: bonds (distance) C4'-P energy: -21.421 bonds (distance) P-C4' energy: -24.591 flat angles C4'-P-C4' energy: -33.608 flat angles P-C4'-P energy: -23.320 tors. eta vs tors. theta energy: -49.670 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -570.287462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.287462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.373484 (E_RNA) where: Base-Base interactions energy: -422.718 where: short stacking energy: -160.911 Base-Backbone interact. energy: 0.402 local terms energy: -148.081470 where: bonds (distance) C4'-P energy: -19.617 bonds (distance) P-C4' energy: -30.863 flat angles C4'-P-C4' energy: -28.288 flat angles P-C4'-P energy: -23.675 tors. eta vs tors. theta energy: -45.638 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -533.642742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.642742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.280048 (E_RNA) where: Base-Base interactions energy: -397.771 where: short stacking energy: -142.434 Base-Backbone interact. energy: 1.718 local terms energy: -141.226754 where: bonds (distance) C4'-P energy: -21.026 bonds (distance) P-C4' energy: -27.571 flat angles C4'-P-C4' energy: -27.854 flat angles P-C4'-P energy: -24.837 tors. eta vs tors. theta energy: -39.938 Dist. restrs. and SS energy: 3.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -523.043571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.043571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.341228 (E_RNA) where: Base-Base interactions energy: -395.648 where: short stacking energy: -142.917 Base-Backbone interact. energy: -0.610 local terms energy: -127.083459 where: bonds (distance) C4'-P energy: -25.460 bonds (distance) P-C4' energy: -18.163 flat angles C4'-P-C4' energy: -27.051 flat angles P-C4'-P energy: -18.951 tors. eta vs tors. theta energy: -37.459 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -525.993094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.993094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.478535 (E_RNA) where: Base-Base interactions energy: -392.468 where: short stacking energy: -149.754 Base-Backbone interact. energy: 0.920 local terms energy: -136.930195 where: bonds (distance) C4'-P energy: -20.627 bonds (distance) P-C4' energy: -24.777 flat angles C4'-P-C4' energy: -28.775 flat angles P-C4'-P energy: -22.531 tors. eta vs tors. theta energy: -40.221 Dist. restrs. and SS energy: 2.485 (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: 4 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -527.676140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.676140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.245689 (E_RNA) where: Base-Base interactions energy: -388.295 where: short stacking energy: -149.458 Base-Backbone interact. energy: -0.203 local terms energy: -140.747721 where: bonds (distance) C4'-P energy: -23.254 bonds (distance) P-C4' energy: -22.307 flat angles C4'-P-C4' energy: -28.613 flat angles P-C4'-P energy: -24.612 tors. eta vs tors. theta energy: -41.962 Dist. restrs. and SS energy: 1.570 (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: 8 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -493.968482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.968482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.379562 (E_RNA) where: Base-Base interactions energy: -373.994 where: short stacking energy: -133.909 Base-Backbone interact. energy: -0.393 local terms energy: -122.121170 where: bonds (distance) C4'-P energy: -15.474 bonds (distance) P-C4' energy: -21.657 flat angles C4'-P-C4' energy: -29.518 flat angles P-C4'-P energy: -20.328 tors. eta vs tors. theta energy: -35.144 Dist. restrs. and SS energy: 2.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -486.062395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.062395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.000551 (E_RNA) where: Base-Base interactions energy: -362.694 where: short stacking energy: -136.808 Base-Backbone interact. energy: 0.875 local terms energy: -128.181857 where: bonds (distance) C4'-P energy: -18.046 bonds (distance) P-C4' energy: -25.262 flat angles C4'-P-C4' energy: -29.953 flat angles P-C4'-P energy: -19.010 tors. eta vs tors. theta energy: -35.912 Dist. restrs. and SS energy: 3.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -599.435159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.435159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.803071 (E_RNA) where: Base-Base interactions energy: -437.211 where: short stacking energy: -165.990 Base-Backbone interact. energy: 1.515 local terms energy: -164.107012 where: bonds (distance) C4'-P energy: -29.376 bonds (distance) P-C4' energy: -30.319 flat angles C4'-P-C4' energy: -30.895 flat angles P-C4'-P energy: -24.638 tors. eta vs tors. theta energy: -48.878 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: 1 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -590.176114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.176114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.739291 (E_RNA) where: Base-Base interactions energy: -431.138 where: short stacking energy: -167.279 Base-Backbone interact. energy: -0.175 local terms energy: -159.426158 where: bonds (distance) C4'-P energy: -31.746 bonds (distance) P-C4' energy: -24.378 flat angles C4'-P-C4' energy: -32.957 flat angles P-C4'-P energy: -23.114 tors. eta vs tors. theta energy: -47.232 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -591.972331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.972331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.488121 (E_RNA) where: Base-Base interactions energy: -429.039 where: short stacking energy: -167.437 Base-Backbone interact. energy: -0.157 local terms energy: -163.292153 where: bonds (distance) C4'-P energy: -28.216 bonds (distance) P-C4' energy: -31.308 flat angles C4'-P-C4' energy: -32.662 flat angles P-C4'-P energy: -21.828 tors. eta vs tors. theta energy: -49.278 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -559.876004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.876004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.045161 (E_RNA) where: Base-Base interactions energy: -407.842 where: short stacking energy: -151.196 Base-Backbone interact. energy: -1.097 local terms energy: -151.106209 where: bonds (distance) C4'-P energy: -26.049 bonds (distance) P-C4' energy: -25.951 flat angles C4'-P-C4' energy: -31.814 flat angles P-C4'-P energy: -23.554 tors. eta vs tors. theta energy: -43.738 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: 3 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -547.022441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.022441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.528847 (E_RNA) where: Base-Base interactions energy: -405.960 where: short stacking energy: -149.942 Base-Backbone interact. energy: 0.310 local terms energy: -141.878448 where: bonds (distance) C4'-P energy: -26.263 bonds (distance) P-C4' energy: -26.600 flat angles C4'-P-C4' energy: -30.847 flat angles P-C4'-P energy: -16.948 tors. eta vs tors. theta energy: -41.220 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -526.287155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.287155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.037258 (E_RNA) where: Base-Base interactions energy: -389.461 where: short stacking energy: -142.275 Base-Backbone interact. energy: 0.583 local terms energy: -138.158911 where: bonds (distance) C4'-P energy: -27.858 bonds (distance) P-C4' energy: -17.724 flat angles C4'-P-C4' energy: -30.907 flat angles P-C4'-P energy: -21.649 tors. eta vs tors. theta energy: -40.022 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: 7, replica: 4 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -524.472748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.472748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.267832 (E_RNA) where: Base-Base interactions energy: -391.240 where: short stacking energy: -146.994 Base-Backbone interact. energy: 3.278 local terms energy: -137.305696 where: bonds (distance) C4'-P energy: -24.980 bonds (distance) P-C4' energy: -25.112 flat angles C4'-P-C4' energy: -26.221 flat angles P-C4'-P energy: -18.797 tors. eta vs tors. theta energy: -42.195 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -523.410825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.410825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.069926 (E_RNA) where: Base-Base interactions energy: -392.349 where: short stacking energy: -144.823 Base-Backbone interact. energy: 2.859 local terms energy: -134.579429 where: bonds (distance) C4'-P energy: -18.050 bonds (distance) P-C4' energy: -26.966 flat angles C4'-P-C4' energy: -32.527 flat angles P-C4'-P energy: -22.254 tors. eta vs tors. theta energy: -34.783 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: 6 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -496.521145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.521145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.167008 (E_RNA) where: Base-Base interactions energy: -360.414 where: short stacking energy: -125.324 Base-Backbone interact. energy: -0.073 local terms energy: -142.709887 where: bonds (distance) C4'-P energy: -25.959 bonds (distance) P-C4' energy: -32.969 flat angles C4'-P-C4' energy: -25.367 flat angles P-C4'-P energy: -21.073 tors. eta vs tors. theta energy: -37.341 Dist. restrs. and SS energy: 5.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.030 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -476.760583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.760583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.462889 (E_RNA) where: Base-Base interactions energy: -368.852 where: short stacking energy: -132.936 Base-Backbone interact. energy: 1.155 local terms energy: -114.306677 where: bonds (distance) C4'-P energy: -12.051 bonds (distance) P-C4' energy: -15.627 flat angles C4'-P-C4' energy: -28.599 flat angles P-C4'-P energy: -18.196 tors. eta vs tors. theta energy: -39.834 Dist. restrs. and SS energy: 3.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.541 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -604.158105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.158105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.387876 (E_RNA) where: Base-Base interactions energy: -437.638 where: short stacking energy: -168.638 Base-Backbone interact. energy: -0.004 local terms energy: -166.745990 where: bonds (distance) C4'-P energy: -28.148 bonds (distance) P-C4' energy: -31.898 flat angles C4'-P-C4' energy: -32.342 flat angles P-C4'-P energy: -23.687 tors. eta vs tors. theta energy: -50.670 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: 7 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -594.132995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.132995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.264584 (E_RNA) where: Base-Base interactions energy: -436.775 where: short stacking energy: -168.289 Base-Backbone interact. energy: -0.020 local terms energy: -157.469619 where: bonds (distance) C4'-P energy: -28.545 bonds (distance) P-C4' energy: -26.265 flat angles C4'-P-C4' energy: -33.013 flat angles P-C4'-P energy: -19.454 tors. eta vs tors. theta energy: -50.193 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -596.343897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.343897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.453543 (E_RNA) where: Base-Base interactions energy: -437.364 where: short stacking energy: -169.354 Base-Backbone interact. energy: -0.001 local terms energy: -159.088329 where: bonds (distance) C4'-P energy: -21.582 bonds (distance) P-C4' energy: -28.960 flat angles C4'-P-C4' energy: -34.931 flat angles P-C4'-P energy: -22.178 tors. eta vs tors. theta energy: -51.436 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -531.269862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.269862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.089238 (E_RNA) where: Base-Base interactions energy: -396.613 where: short stacking energy: -144.177 Base-Backbone interact. energy: 1.607 local terms energy: -140.083779 where: bonds (distance) C4'-P energy: -26.102 bonds (distance) P-C4' energy: -26.899 flat angles C4'-P-C4' energy: -32.351 flat angles P-C4'-P energy: -20.178 tors. eta vs tors. theta energy: -34.554 Dist. restrs. and SS energy: 3.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -543.582370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.582370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.025345 (E_RNA) where: Base-Base interactions energy: -404.021 where: short stacking energy: -152.794 Base-Backbone interact. energy: 1.439 local terms energy: -144.379626 where: bonds (distance) C4'-P energy: -23.501 bonds (distance) P-C4' energy: -28.500 flat angles C4'-P-C4' energy: -30.931 flat angles P-C4'-P energy: -16.800 tors. eta vs tors. theta energy: -44.647 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.936 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -533.303474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.303474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.310830 (E_RNA) where: Base-Base interactions energy: -398.368 where: short stacking energy: -144.936 Base-Backbone interact. energy: -0.210 local terms energy: -135.733502 where: bonds (distance) C4'-P energy: -20.051 bonds (distance) P-C4' energy: -29.775 flat angles C4'-P-C4' energy: -31.179 flat angles P-C4'-P energy: -15.933 tors. eta vs tors. theta energy: -38.796 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: 7, replica: 4 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -547.381476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.381476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.927759 (E_RNA) where: Base-Base interactions energy: -403.274 where: short stacking energy: -147.130 Base-Backbone interact. energy: 0.501 local terms energy: -145.155074 where: bonds (distance) C4'-P energy: -23.717 bonds (distance) P-C4' energy: -28.290 flat angles C4'-P-C4' energy: -32.182 flat angles P-C4'-P energy: -19.473 tors. eta vs tors. theta energy: -41.493 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: 181 Temperature: 1.250000 Total energy: -521.414152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.414152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.909867 (E_RNA) where: Base-Base interactions energy: -408.110 where: short stacking energy: -153.473 Base-Backbone interact. energy: 0.504 local terms energy: -114.303378 where: bonds (distance) C4'-P energy: -17.560 bonds (distance) P-C4' energy: -15.611 flat angles C4'-P-C4' energy: -23.693 flat angles P-C4'-P energy: -15.970 tors. eta vs tors. theta energy: -41.470 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: 9, replica: 6 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -482.368575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.368575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.577362 (E_RNA) where: Base-Base interactions energy: -366.995 where: short stacking energy: -136.689 Base-Backbone interact. energy: -0.152 local terms energy: -120.854640 where: bonds (distance) C4'-P energy: -24.376 bonds (distance) P-C4' energy: -20.931 flat angles C4'-P-C4' energy: -26.770 flat angles P-C4'-P energy: -12.592 tors. eta vs tors. theta energy: -36.185 Dist. restrs. and SS energy: 5.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.424 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -492.512510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.512510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.462690 (E_RNA) where: Base-Base interactions energy: -365.930 where: short stacking energy: -133.843 Base-Backbone interact. energy: -0.409 local terms energy: -130.123648 where: bonds (distance) C4'-P energy: -23.409 bonds (distance) P-C4' energy: -24.625 flat angles C4'-P-C4' energy: -26.468 flat angles P-C4'-P energy: -18.571 tors. eta vs tors. theta energy: -37.051 Dist. restrs. and SS energy: 3.950 (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: 7 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -603.620720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.620720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.788307 (E_RNA) where: Base-Base interactions energy: -445.082 where: short stacking energy: -174.561 Base-Backbone interact. energy: -0.200 local terms energy: -158.505853 where: bonds (distance) C4'-P energy: -29.410 bonds (distance) P-C4' energy: -26.174 flat angles C4'-P-C4' energy: -28.377 flat angles P-C4'-P energy: -26.520 tors. eta vs tors. theta energy: -48.025 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -608.880640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.880640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.989697 (E_RNA) where: Base-Base interactions energy: -443.171 where: short stacking energy: -173.158 Base-Backbone interact. energy: -0.001 local terms energy: -165.824016 where: bonds (distance) C4'-P energy: -26.616 bonds (distance) P-C4' energy: -30.383 flat angles C4'-P-C4' energy: -35.730 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -50.455 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -589.617691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.617691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.713253 (E_RNA) where: Base-Base interactions energy: -434.365 where: short stacking energy: -167.118 Base-Backbone interact. energy: -0.835 local terms energy: -154.513291 where: bonds (distance) C4'-P energy: -24.401 bonds (distance) P-C4' energy: -23.928 flat angles C4'-P-C4' energy: -32.923 flat angles P-C4'-P energy: -23.765 tors. eta vs tors. theta energy: -49.496 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -530.767903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.767903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.594647 (E_RNA) where: Base-Base interactions energy: -398.794 where: short stacking energy: -144.074 Base-Backbone interact. energy: 0.315 local terms energy: -136.116029 where: bonds (distance) C4'-P energy: -23.134 bonds (distance) P-C4' energy: -29.797 flat angles C4'-P-C4' energy: -31.477 flat angles P-C4'-P energy: -14.512 tors. eta vs tors. theta energy: -37.196 Dist. restrs. and SS energy: 3.827 (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: 2 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -522.215572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.215572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.708564 (E_RNA) where: Base-Base interactions energy: -381.060 where: short stacking energy: -139.592 Base-Backbone interact. energy: 1.024 local terms energy: -145.672362 where: bonds (distance) C4'-P energy: -33.396 bonds (distance) P-C4' energy: -26.062 flat angles C4'-P-C4' energy: -28.522 flat angles P-C4'-P energy: -19.781 tors. eta vs tors. theta energy: -37.912 Dist. restrs. and SS energy: 3.493 (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: 5 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -551.018200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.018200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.198601 (E_RNA) where: Base-Base interactions energy: -418.355 where: short stacking energy: -155.064 Base-Backbone interact. energy: -1.352 local terms energy: -132.515286 where: bonds (distance) C4'-P energy: -23.863 bonds (distance) P-C4' energy: -17.565 flat angles C4'-P-C4' energy: -29.246 flat angles P-C4'-P energy: -20.081 tors. eta vs tors. theta energy: -41.761 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.024 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -536.990903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.990903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.271391 (E_RNA) where: Base-Base interactions energy: -385.687 where: short stacking energy: -141.329 Base-Backbone interact. energy: -2.108 local terms energy: -149.476406 where: bonds (distance) C4'-P energy: -24.625 bonds (distance) P-C4' energy: -26.638 flat angles C4'-P-C4' energy: -34.276 flat angles P-C4'-P energy: -21.729 tors. eta vs tors. theta energy: -42.208 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: 4 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -523.572253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.572253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.555633 (E_RNA) where: Base-Base interactions energy: -382.926 where: short stacking energy: -143.102 Base-Backbone interact. energy: 0.396 local terms energy: -142.025187 where: bonds (distance) C4'-P energy: -22.536 bonds (distance) P-C4' energy: -25.856 flat angles C4'-P-C4' energy: -32.238 flat angles P-C4'-P energy: -22.190 tors. eta vs tors. theta energy: -39.205 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -486.624632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.624632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.120401 (E_RNA) where: Base-Base interactions energy: -357.612 where: short stacking energy: -131.501 Base-Backbone interact. energy: 0.341 local terms energy: -130.557521 where: bonds (distance) C4'-P energy: -22.997 bonds (distance) P-C4' energy: -21.861 flat angles C4'-P-C4' energy: -29.229 flat angles P-C4'-P energy: -19.672 tors. eta vs tors. theta energy: -36.798 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.708 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -501.433847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.433847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.752395 (E_RNA) where: Base-Base interactions energy: -379.047 where: short stacking energy: -143.559 Base-Backbone interact. energy: 3.631 local terms energy: -127.336515 where: bonds (distance) C4'-P energy: -23.694 bonds (distance) P-C4' energy: -15.221 flat angles C4'-P-C4' energy: -29.816 flat angles P-C4'-P energy: -20.073 tors. eta vs tors. theta energy: -38.532 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: 7 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -608.050189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.050189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.178806 (E_RNA) where: Base-Base interactions energy: -442.687 where: short stacking energy: -170.605 Base-Backbone interact. energy: -0.001 local terms energy: -165.490764 where: bonds (distance) C4'-P energy: -28.592 bonds (distance) P-C4' energy: -28.616 flat angles C4'-P-C4' energy: -32.083 flat angles P-C4'-P energy: -25.914 tors. eta vs tors. theta energy: -50.286 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -604.042900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.042900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.261977 (E_RNA) where: Base-Base interactions energy: -441.556 where: short stacking energy: -166.928 Base-Backbone interact. energy: -0.002 local terms energy: -162.703608 where: bonds (distance) C4'-P energy: -31.138 bonds (distance) P-C4' energy: -29.138 flat angles C4'-P-C4' energy: -32.743 flat angles P-C4'-P energy: -19.355 tors. eta vs tors. theta energy: -50.329 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: 3, replica: 9 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -592.042279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.042279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.347025 (E_RNA) where: Base-Base interactions energy: -432.525 where: short stacking energy: -167.268 Base-Backbone interact. energy: -0.002 local terms energy: -159.819962 where: bonds (distance) C4'-P energy: -29.884 bonds (distance) P-C4' energy: -19.442 flat angles C4'-P-C4' energy: -32.923 flat angles P-C4'-P energy: -26.349 tors. eta vs tors. theta energy: -51.222 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: 2 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -531.809546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.809546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.446746 (E_RNA) where: Base-Base interactions energy: -389.424 where: short stacking energy: -145.213 Base-Backbone interact. energy: -0.919 local terms energy: -144.104140 where: bonds (distance) C4'-P energy: -22.131 bonds (distance) P-C4' energy: -30.069 flat angles C4'-P-C4' energy: -32.311 flat angles P-C4'-P energy: -19.558 tors. eta vs tors. theta energy: -40.036 Dist. restrs. and SS energy: 2.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -531.292808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.292808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.011820 (E_RNA) where: Base-Base interactions energy: -391.501 where: short stacking energy: -141.853 Base-Backbone interact. energy: -0.530 local terms energy: -143.980774 where: bonds (distance) C4'-P energy: -27.510 bonds (distance) P-C4' energy: -21.424 flat angles C4'-P-C4' energy: -31.849 flat angles P-C4'-P energy: -22.128 tors. eta vs tors. theta energy: -41.070 Dist. restrs. and SS energy: 4.719 (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: 5 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -552.420635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.420635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.897011 (E_RNA) where: Base-Base interactions energy: -405.327 where: short stacking energy: -152.461 Base-Backbone interact. energy: 0.798 local terms energy: -148.368225 where: bonds (distance) C4'-P energy: -24.020 bonds (distance) P-C4' energy: -24.573 flat angles C4'-P-C4' energy: -34.476 flat angles P-C4'-P energy: -17.606 tors. eta vs tors. theta energy: -47.694 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -522.648795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.648795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.165958 (E_RNA) where: Base-Base interactions energy: -394.152 where: short stacking energy: -145.453 Base-Backbone interact. energy: -0.742 local terms energy: -128.271232 where: bonds (distance) C4'-P energy: -30.558 bonds (distance) P-C4' energy: -19.403 flat angles C4'-P-C4' energy: -23.770 flat angles P-C4'-P energy: -15.906 tors. eta vs tors. theta energy: -38.634 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -498.237875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.237875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.494577 (E_RNA) where: Base-Base interactions energy: -369.182 where: short stacking energy: -134.856 Base-Backbone interact. energy: -0.374 local terms energy: -130.015427 where: bonds (distance) C4'-P energy: -25.304 bonds (distance) P-C4' energy: -23.767 flat angles C4'-P-C4' energy: -25.484 flat angles P-C4'-P energy: -16.486 tors. eta vs tors. theta energy: -38.974 Dist. restrs. and SS energy: 1.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -510.485586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.485586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.576313 (E_RNA) where: Base-Base interactions energy: -384.442 where: short stacking energy: -143.396 Base-Backbone interact. energy: 4.563 local terms energy: -132.696731 where: bonds (distance) C4'-P energy: -19.222 bonds (distance) P-C4' energy: -22.120 flat angles C4'-P-C4' energy: -29.491 flat angles P-C4'-P energy: -22.827 tors. eta vs tors. theta energy: -39.037 Dist. restrs. and SS energy: 2.091 (S_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: 183 Temperature: 1.350000 Total energy: -468.036276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.036276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.040545 (E_RNA) where: Base-Base interactions energy: -341.223 where: short stacking energy: -123.563 Base-Backbone interact. energy: -0.267 local terms energy: -130.550544 where: bonds (distance) C4'-P energy: -21.865 bonds (distance) P-C4' energy: -26.559 flat angles C4'-P-C4' energy: -25.140 flat angles P-C4'-P energy: -20.209 tors. eta vs tors. theta energy: -36.777 Dist. restrs. and SS energy: 4.004 (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: 1 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -608.989734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.989734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.293687 (E_RNA) where: Base-Base interactions energy: -443.896 where: short stacking energy: -166.061 Base-Backbone interact. energy: -0.043 local terms energy: -165.355233 where: bonds (distance) C4'-P energy: -28.698 bonds (distance) P-C4' energy: -28.956 flat angles C4'-P-C4' energy: -31.039 flat angles P-C4'-P energy: -26.189 tors. eta vs tors. theta energy: -50.473 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -596.274726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.274726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.606646 (E_RNA) where: Base-Base interactions energy: -438.027 where: short stacking energy: -163.073 Base-Backbone interact. energy: -0.001 local terms energy: -158.578976 where: bonds (distance) C4'-P energy: -26.056 bonds (distance) P-C4' energy: -31.277 flat angles C4'-P-C4' energy: -30.880 flat angles P-C4'-P energy: -21.529 tors. eta vs tors. theta energy: -48.838 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: 9 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -595.171366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.171366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.364640 (E_RNA) where: Base-Base interactions energy: -430.612 where: short stacking energy: -169.951 Base-Backbone interact. energy: -0.005 local terms energy: -164.747568 where: bonds (distance) C4'-P energy: -29.899 bonds (distance) P-C4' energy: -28.465 flat angles C4'-P-C4' energy: -32.165 flat angles P-C4'-P energy: -22.637 tors. eta vs tors. theta energy: -51.582 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: 184 Temperature: 1.050000 Total energy: -532.275636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.275636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.898987 (E_RNA) where: Base-Base interactions energy: -401.389 where: short stacking energy: -144.741 Base-Backbone interact. energy: 1.263 local terms energy: -135.773279 where: bonds (distance) C4'-P energy: -19.244 bonds (distance) P-C4' energy: -29.565 flat angles C4'-P-C4' energy: -28.271 flat angles P-C4'-P energy: -20.362 tors. eta vs tors. theta energy: -38.332 Dist. restrs. and SS energy: 3.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -547.364421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.364421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.557922 (E_RNA) where: Base-Base interactions energy: -410.365 where: short stacking energy: -155.490 Base-Backbone interact. energy: -1.068 local terms energy: -136.124586 where: bonds (distance) C4'-P energy: -17.383 bonds (distance) P-C4' energy: -26.350 flat angles C4'-P-C4' energy: -30.376 flat angles P-C4'-P energy: -19.649 tors. eta vs tors. theta energy: -42.368 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -511.670617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.670617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.161399 (E_RNA) where: Base-Base interactions energy: -383.239 where: short stacking energy: -142.540 Base-Backbone interact. energy: -0.451 local terms energy: -128.471366 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -23.628 flat angles C4'-P-C4' energy: -28.805 flat angles P-C4'-P energy: -14.665 tors. eta vs tors. theta energy: -38.157 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -526.788633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.788633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.489780 (E_RNA) where: Base-Base interactions energy: -391.643 where: short stacking energy: -147.812 Base-Backbone interact. energy: 0.430 local terms energy: -136.276580 where: bonds (distance) C4'-P energy: -26.538 bonds (distance) P-C4' energy: -22.234 flat angles C4'-P-C4' energy: -23.574 flat angles P-C4'-P energy: -25.513 tors. eta vs tors. theta energy: -38.417 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: 8, replica: 8 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -514.212172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.212172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.756713 (E_RNA) where: Base-Base interactions energy: -375.178 where: short stacking energy: -143.211 Base-Backbone interact. energy: 1.142 local terms energy: -140.720996 where: bonds (distance) C4'-P energy: -26.119 bonds (distance) P-C4' energy: -26.137 flat angles C4'-P-C4' energy: -28.741 flat angles P-C4'-P energy: -20.204 tors. eta vs tors. theta energy: -39.521 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: 4 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -516.041514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.041514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.803232 (E_RNA) where: Base-Base interactions energy: -394.441 where: short stacking energy: -145.687 Base-Backbone interact. energy: 2.877 local terms energy: -125.239302 where: bonds (distance) C4'-P energy: -17.841 bonds (distance) P-C4' energy: -16.741 flat angles C4'-P-C4' energy: -29.834 flat angles P-C4'-P energy: -22.657 tors. eta vs tors. theta energy: -38.166 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -454.001688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.001688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.983404 (E_RNA) where: Base-Base interactions energy: -342.037 where: short stacking energy: -114.818 Base-Backbone interact. energy: 0.680 local terms energy: -115.626021 where: bonds (distance) C4'-P energy: -12.930 bonds (distance) P-C4' energy: -22.276 flat angles C4'-P-C4' energy: -28.748 flat angles P-C4'-P energy: -15.887 tors. eta vs tors. theta energy: -35.786 Dist. restrs. and SS energy: 2.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -607.664325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.664325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.758140 (E_RNA) where: Base-Base interactions energy: -441.788 where: short stacking energy: -171.593 Base-Backbone interact. energy: -0.163 local terms energy: -165.806651 where: bonds (distance) C4'-P energy: -30.111 bonds (distance) P-C4' energy: -26.621 flat angles C4'-P-C4' energy: -33.587 flat angles P-C4'-P energy: -25.578 tors. eta vs tors. theta energy: -49.909 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: 9 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -601.778153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.778153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.915652 (E_RNA) where: Base-Base interactions energy: -445.614 where: short stacking energy: -171.417 Base-Backbone interact. energy: -0.001 local terms energy: -156.300897 where: bonds (distance) C4'-P energy: -19.778 bonds (distance) P-C4' energy: -27.865 flat angles C4'-P-C4' energy: -36.431 flat angles P-C4'-P energy: -22.643 tors. eta vs tors. theta energy: -49.584 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: 7 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -592.983674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.983674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.044932 (E_RNA) where: Base-Base interactions energy: -426.882 where: short stacking energy: -158.814 Base-Backbone interact. energy: -0.001 local terms energy: -166.162579 where: bonds (distance) C4'-P energy: -31.700 bonds (distance) P-C4' energy: -24.772 flat angles C4'-P-C4' energy: -33.981 flat angles P-C4'-P energy: -25.753 tors. eta vs tors. theta energy: -49.956 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: 5 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -567.962653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.962653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.519341 (E_RNA) where: Base-Base interactions energy: -420.318 where: short stacking energy: -158.220 Base-Backbone interact. energy: -0.613 local terms energy: -148.171046 where: bonds (distance) C4'-P energy: -26.218 bonds (distance) P-C4' energy: -28.103 flat angles C4'-P-C4' energy: -29.603 flat angles P-C4'-P energy: -19.101 tors. eta vs tors. theta energy: -45.147 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.583 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -521.954244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.954244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.948075 (E_RNA) where: Base-Base interactions energy: -384.665 where: short stacking energy: -139.304 Base-Backbone interact. energy: 0.558 local terms energy: -142.840828 where: bonds (distance) C4'-P energy: -27.771 bonds (distance) P-C4' energy: -22.110 flat angles C4'-P-C4' energy: -29.830 flat angles P-C4'-P energy: -25.047 tors. eta vs tors. theta energy: -38.082 Dist. restrs. and SS energy: 4.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -527.457538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.457538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.216045 (E_RNA) where: Base-Base interactions energy: -392.988 where: short stacking energy: -145.432 Base-Backbone interact. energy: 0.067 local terms energy: -135.294927 where: bonds (distance) C4'-P energy: -24.263 bonds (distance) P-C4' energy: -27.276 flat angles C4'-P-C4' energy: -24.372 flat angles P-C4'-P energy: -20.457 tors. eta vs tors. theta energy: -38.928 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: 7, replica: 3 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -521.470411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.470411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.803641 (E_RNA) where: Base-Base interactions energy: -375.861 where: short stacking energy: -136.306 Base-Backbone interact. energy: 1.011 local terms energy: -148.953001 where: bonds (distance) C4'-P energy: -27.588 bonds (distance) P-C4' energy: -32.055 flat angles C4'-P-C4' energy: -29.438 flat angles P-C4'-P energy: -20.940 tors. eta vs tors. theta energy: -38.931 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: 8, replica: 4 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -533.851427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.851427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.172493 (E_RNA) where: Base-Base interactions energy: -403.727 where: short stacking energy: -152.497 Base-Backbone interact. energy: 0.193 local terms energy: -130.638385 where: bonds (distance) C4'-P energy: -18.334 bonds (distance) P-C4' energy: -27.118 flat angles C4'-P-C4' energy: -26.949 flat angles P-C4'-P energy: -19.688 tors. eta vs tors. theta energy: -38.549 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: 8 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -487.999217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.999217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.267476 (E_RNA) where: Base-Base interactions energy: -371.597 where: short stacking energy: -138.884 Base-Backbone interact. energy: 3.430 local terms energy: -121.099727 where: bonds (distance) C4'-P energy: -21.726 bonds (distance) P-C4' energy: -25.071 flat angles C4'-P-C4' energy: -24.431 flat angles P-C4'-P energy: -14.458 tors. eta vs tors. theta energy: -35.414 Dist. restrs. and SS energy: 1.268 (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: 6 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -473.376207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.376207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.946665 (E_RNA) where: Base-Base interactions energy: -336.148 where: short stacking energy: -120.933 Base-Backbone interact. energy: -0.235 local terms energy: -137.564176 where: bonds (distance) C4'-P energy: -27.039 bonds (distance) P-C4' energy: -34.261 flat angles C4'-P-C4' energy: -28.480 flat angles P-C4'-P energy: -14.384 tors. eta vs tors. theta energy: -33.401 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: 9 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -605.276018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.276018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.359082 (E_RNA) where: Base-Base interactions energy: -445.181 where: short stacking energy: -172.159 Base-Backbone interact. energy: -0.000 local terms energy: -160.177827 where: bonds (distance) C4'-P energy: -26.512 bonds (distance) P-C4' energy: -28.534 flat angles C4'-P-C4' energy: -33.711 flat angles P-C4'-P energy: -22.890 tors. eta vs tors. theta energy: -48.530 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -603.665438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.665438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.723033 (E_RNA) where: Base-Base interactions energy: -443.503 where: short stacking energy: -171.466 Base-Backbone interact. energy: -0.002 local terms energy: -160.218928 where: bonds (distance) C4'-P energy: -25.331 bonds (distance) P-C4' energy: -28.672 flat angles C4'-P-C4' energy: -34.004 flat angles P-C4'-P energy: -23.265 tors. eta vs tors. theta energy: -48.946 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -587.116456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.116456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.431222 (E_RNA) where: Base-Base interactions energy: -442.913 where: short stacking energy: -166.815 Base-Backbone interact. energy: -0.157 local terms energy: -144.361955 where: bonds (distance) C4'-P energy: -25.863 bonds (distance) P-C4' energy: -23.477 flat angles C4'-P-C4' energy: -31.566 flat angles P-C4'-P energy: -17.312 tors. eta vs tors. theta energy: -46.144 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: 5 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -561.285302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.285302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.638913 (E_RNA) where: Base-Base interactions energy: -418.631 where: short stacking energy: -157.692 Base-Backbone interact. energy: -0.605 local terms energy: -142.402531 where: bonds (distance) C4'-P energy: -20.262 bonds (distance) P-C4' energy: -20.539 flat angles C4'-P-C4' energy: -31.537 flat angles P-C4'-P energy: -24.367 tors. eta vs tors. theta energy: -45.699 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: 10 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -539.975530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.975530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.186754 (E_RNA) where: Base-Base interactions energy: -400.800 where: short stacking energy: -147.714 Base-Backbone interact. energy: 0.811 local terms energy: -140.197527 where: bonds (distance) C4'-P energy: -20.517 bonds (distance) P-C4' energy: -26.833 flat angles C4'-P-C4' energy: -31.698 flat angles P-C4'-P energy: -20.250 tors. eta vs tors. theta energy: -40.899 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: 2 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -518.306219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.306219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.770934 (E_RNA) where: Base-Base interactions energy: -380.367 where: short stacking energy: -133.517 Base-Backbone interact. energy: 0.460 local terms energy: -142.864350 where: bonds (distance) C4'-P energy: -29.176 bonds (distance) P-C4' energy: -31.391 flat angles C4'-P-C4' energy: -27.989 flat angles P-C4'-P energy: -20.804 tors. eta vs tors. theta energy: -33.504 Dist. restrs. and SS energy: 4.465 (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: 4 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -527.079402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.079402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.913965 (E_RNA) where: Base-Base interactions energy: -399.101 where: short stacking energy: -153.147 Base-Backbone interact. energy: 1.950 local terms energy: -130.763096 where: bonds (distance) C4'-P energy: -21.929 bonds (distance) P-C4' energy: -18.048 flat angles C4'-P-C4' energy: -28.468 flat angles P-C4'-P energy: -21.883 tors. eta vs tors. theta energy: -40.435 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -486.033375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.033375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.088495 (E_RNA) where: Base-Base interactions energy: -367.717 where: short stacking energy: -134.476 Base-Backbone interact. energy: -0.036 local terms energy: -122.335464 where: bonds (distance) C4'-P energy: -16.992 bonds (distance) P-C4' energy: -24.689 flat angles C4'-P-C4' energy: -24.709 flat angles P-C4'-P energy: -20.981 tors. eta vs tors. theta energy: -34.965 Dist. restrs. and SS energy: 4.055 (S_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: 186 Temperature: 1.300000 Total energy: -478.932818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.932818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.867533 (E_RNA) where: Base-Base interactions energy: -358.510 where: short stacking energy: -138.051 Base-Backbone interact. energy: 1.265 local terms energy: -126.324763 where: bonds (distance) C4'-P energy: -17.955 bonds (distance) P-C4' energy: -24.364 flat angles C4'-P-C4' energy: -28.864 flat angles P-C4'-P energy: -18.759 tors. eta vs tors. theta energy: -36.383 Dist. restrs. and SS energy: 3.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.703 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -469.131692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.131692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.563735 (E_RNA) where: Base-Base interactions energy: -352.020 where: short stacking energy: -127.149 Base-Backbone interact. energy: -0.244 local terms energy: -119.299407 where: bonds (distance) C4'-P energy: -22.625 bonds (distance) P-C4' energy: -16.434 flat angles C4'-P-C4' energy: -21.509 flat angles P-C4'-P energy: -21.042 tors. eta vs tors. theta energy: -37.689 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: 187 Temperature: 0.900000 Total energy: -606.464078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.464078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.541713 (E_RNA) where: Base-Base interactions energy: -443.585 where: short stacking energy: -172.139 Base-Backbone interact. energy: -0.122 local terms energy: -162.834473 where: bonds (distance) C4'-P energy: -25.240 bonds (distance) P-C4' energy: -29.028 flat angles C4'-P-C4' energy: -34.302 flat angles P-C4'-P energy: -25.470 tors. eta vs tors. theta energy: -48.795 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: 7 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -592.932881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.932881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.512922 (E_RNA) where: Base-Base interactions energy: -433.440 where: short stacking energy: -166.413 Base-Backbone interact. energy: -0.290 local terms energy: -159.783643 where: bonds (distance) C4'-P energy: -30.376 bonds (distance) P-C4' energy: -27.942 flat angles C4'-P-C4' energy: -28.644 flat angles P-C4'-P energy: -23.549 tors. eta vs tors. theta energy: -49.272 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -589.571102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.571102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.960113 (E_RNA) where: Base-Base interactions energy: -432.017 where: short stacking energy: -164.013 Base-Backbone interact. energy: -0.213 local terms energy: -157.887035 where: bonds (distance) C4'-P energy: -27.834 bonds (distance) P-C4' energy: -26.867 flat angles C4'-P-C4' energy: -32.157 flat angles P-C4'-P energy: -20.923 tors. eta vs tors. theta energy: -50.106 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -560.809066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.809066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.158082 (E_RNA) where: Base-Base interactions energy: -406.446 where: short stacking energy: -152.272 Base-Backbone interact. energy: -0.438 local terms energy: -155.306133 where: bonds (distance) C4'-P energy: -22.933 bonds (distance) P-C4' energy: -32.486 flat angles C4'-P-C4' energy: -31.522 flat angles P-C4'-P energy: -23.399 tors. eta vs tors. theta energy: -44.966 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.032 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -543.465130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.465130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.650410 (E_RNA) where: Base-Base interactions energy: -401.391 where: short stacking energy: -148.207 Base-Backbone interact. energy: -0.069 local terms energy: -142.190707 where: bonds (distance) C4'-P energy: -25.956 bonds (distance) P-C4' energy: -23.156 flat angles C4'-P-C4' energy: -30.449 flat angles P-C4'-P energy: -22.871 tors. eta vs tors. theta energy: -39.758 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: 4 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -539.529824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.529824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.588330 (E_RNA) where: Base-Base interactions energy: -390.163 where: short stacking energy: -143.202 Base-Backbone interact. energy: -1.125 local terms energy: -149.300875 where: bonds (distance) C4'-P energy: -27.962 bonds (distance) P-C4' energy: -27.981 flat angles C4'-P-C4' energy: -32.444 flat angles P-C4'-P energy: -18.551 tors. eta vs tors. theta energy: -42.362 Dist. restrs. and SS energy: 1.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -507.207576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.207576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.098326 (E_RNA) where: Base-Base interactions energy: -381.446 where: short stacking energy: -144.758 Base-Backbone interact. energy: 2.019 local terms energy: -128.671642 where: bonds (distance) C4'-P energy: -21.230 bonds (distance) P-C4' energy: -22.377 flat angles C4'-P-C4' energy: -28.554 flat angles P-C4'-P energy: -19.344 tors. eta vs tors. theta energy: -37.165 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -488.973827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.973827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.448993 (E_RNA) where: Base-Base interactions energy: -365.898 where: short stacking energy: -138.600 Base-Backbone interact. energy: -0.146 local terms energy: -128.405294 where: bonds (distance) C4'-P energy: -24.149 bonds (distance) P-C4' energy: -19.350 flat angles C4'-P-C4' energy: -24.780 flat angles P-C4'-P energy: -21.247 tors. eta vs tors. theta energy: -38.880 Dist. restrs. and SS energy: 5.475 (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: 6 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -508.387651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.387651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.685258 (E_RNA) where: Base-Base interactions energy: -376.871 where: short stacking energy: -143.777 Base-Backbone interact. energy: 0.393 local terms energy: -133.323701 where: bonds (distance) C4'-P energy: -20.813 bonds (distance) P-C4' energy: -19.644 flat angles C4'-P-C4' energy: -31.044 flat angles P-C4'-P energy: -23.136 tors. eta vs tors. theta energy: -38.686 Dist. restrs. and SS energy: 1.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -465.303169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.303169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.724657 (E_RNA) where: Base-Base interactions energy: -351.728 where: short stacking energy: -138.416 Base-Backbone interact. energy: -0.259 local terms energy: -115.737856 where: bonds (distance) C4'-P energy: -20.153 bonds (distance) P-C4' energy: -21.303 flat angles C4'-P-C4' energy: -19.306 flat angles P-C4'-P energy: -18.889 tors. eta vs tors. theta energy: -36.087 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: 1, replica: 7 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -606.360912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.360912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.582874 (E_RNA) where: Base-Base interactions energy: -438.709 where: short stacking energy: -169.240 Base-Backbone interact. energy: -0.044 local terms energy: -167.830084 where: bonds (distance) C4'-P energy: -28.913 bonds (distance) P-C4' energy: -28.344 flat angles C4'-P-C4' energy: -33.535 flat angles P-C4'-P energy: -26.282 tors. eta vs tors. theta energy: -50.756 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: 9 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -601.584146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.584146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.954762 (E_RNA) where: Base-Base interactions energy: -438.734 where: short stacking energy: -166.986 Base-Backbone interact. energy: -0.001 local terms energy: -165.697601 where: bonds (distance) C4'-P energy: -28.809 bonds (distance) P-C4' energy: -30.882 flat angles C4'-P-C4' energy: -33.116 flat angles P-C4'-P energy: -23.168 tors. eta vs tors. theta energy: -49.723 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.477 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -598.365550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.365550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.507737 (E_RNA) where: Base-Base interactions energy: -435.669 where: short stacking energy: -170.823 Base-Backbone interact. energy: -0.001 local terms energy: -162.837832 where: bonds (distance) C4'-P energy: -24.293 bonds (distance) P-C4' energy: -30.913 flat angles C4'-P-C4' energy: -32.693 flat angles P-C4'-P energy: -26.718 tors. eta vs tors. theta energy: -48.220 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -564.806395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.806395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.171121 (E_RNA) where: Base-Base interactions energy: -420.367 where: short stacking energy: -157.593 Base-Backbone interact. energy: -0.492 local terms energy: -144.554511 where: bonds (distance) C4'-P energy: -28.442 bonds (distance) P-C4' energy: -25.822 flat angles C4'-P-C4' energy: -28.358 flat angles P-C4'-P energy: -19.040 tors. eta vs tors. theta energy: -42.893 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -543.892096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.892096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.374592 (E_RNA) where: Base-Base interactions energy: -401.758 where: short stacking energy: -155.416 Base-Backbone interact. energy: -1.097 local terms energy: -141.519010 where: bonds (distance) C4'-P energy: -24.632 bonds (distance) P-C4' energy: -29.545 flat angles C4'-P-C4' energy: -28.638 flat angles P-C4'-P energy: -19.196 tors. eta vs tors. theta energy: -39.508 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: 6, replica: 10 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -534.009009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.009009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.697463 (E_RNA) where: Base-Base interactions energy: -397.814 where: short stacking energy: -151.244 Base-Backbone interact. energy: 1.373 local terms energy: -138.257029 where: bonds (distance) C4'-P energy: -25.994 bonds (distance) P-C4' energy: -27.498 flat angles C4'-P-C4' energy: -27.923 flat angles P-C4'-P energy: -18.372 tors. eta vs tors. theta energy: -38.470 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: 7, replica: 2 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -506.053961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.053961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.740835 (E_RNA) where: Base-Base interactions energy: -377.120 where: short stacking energy: -141.953 Base-Backbone interact. energy: -0.432 local terms energy: -130.188809 where: bonds (distance) C4'-P energy: -17.755 bonds (distance) P-C4' energy: -21.171 flat angles C4'-P-C4' energy: -31.548 flat angles P-C4'-P energy: -20.901 tors. eta vs tors. theta energy: -38.814 Dist. restrs. and SS energy: 1.687 (S_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: -501.219390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.219390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.286224 (E_RNA) where: Base-Base interactions energy: -370.919 where: short stacking energy: -138.212 Base-Backbone interact. energy: 0.026 local terms energy: -132.392415 where: bonds (distance) C4'-P energy: -23.285 bonds (distance) P-C4' energy: -24.399 flat angles C4'-P-C4' energy: -28.527 flat angles P-C4'-P energy: -16.470 tors. eta vs tors. theta energy: -39.711 Dist. restrs. and SS energy: 2.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -488.533718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.533718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.393450 (E_RNA) where: Base-Base interactions energy: -379.546 where: short stacking energy: -134.198 Base-Backbone interact. energy: 3.981 local terms energy: -115.107250 where: bonds (distance) C4'-P energy: -13.676 bonds (distance) P-C4' energy: -22.858 flat angles C4'-P-C4' energy: -21.000 flat angles P-C4'-P energy: -22.014 tors. eta vs tors. theta energy: -35.559 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.279 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -490.474421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.474421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.954296 (E_RNA) where: Base-Base interactions energy: -360.147 where: short stacking energy: -134.232 Base-Backbone interact. energy: -0.134 local terms energy: -132.673241 where: bonds (distance) C4'-P energy: -22.649 bonds (distance) P-C4' energy: -23.243 flat angles C4'-P-C4' energy: -28.792 flat angles P-C4'-P energy: -18.466 tors. eta vs tors. theta energy: -39.523 Dist. restrs. and SS energy: 2.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -606.559357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.559357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.030245 (E_RNA) where: Base-Base interactions energy: -445.651 where: short stacking energy: -170.849 Base-Backbone interact. energy: -0.004 local terms energy: -161.375160 where: bonds (distance) C4'-P energy: -24.732 bonds (distance) P-C4' energy: -27.192 flat angles C4'-P-C4' energy: -32.399 flat angles P-C4'-P energy: -27.758 tors. eta vs tors. theta energy: -49.294 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -598.349836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.349836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.470535 (E_RNA) where: Base-Base interactions energy: -438.284 where: short stacking energy: -164.076 Base-Backbone interact. energy: -0.157 local terms energy: -160.029553 where: bonds (distance) C4'-P energy: -29.228 bonds (distance) P-C4' energy: -30.287 flat angles C4'-P-C4' energy: -30.702 flat angles P-C4'-P energy: -21.217 tors. eta vs tors. theta energy: -48.596 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -595.889368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.889368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.328063 (E_RNA) where: Base-Base interactions energy: -435.009 where: short stacking energy: -171.786 Base-Backbone interact. energy: -0.009 local terms energy: -161.309832 where: bonds (distance) C4'-P energy: -29.886 bonds (distance) P-C4' energy: -27.601 flat angles C4'-P-C4' energy: -30.128 flat angles P-C4'-P energy: -24.577 tors. eta vs tors. theta energy: -49.118 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -562.293726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.293726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.004951 (E_RNA) where: Base-Base interactions energy: -420.797 where: short stacking energy: -154.551 Base-Backbone interact. energy: -0.686 local terms energy: -143.095627 where: bonds (distance) C4'-P energy: -20.335 bonds (distance) P-C4' energy: -29.824 flat angles C4'-P-C4' energy: -26.173 flat angles P-C4'-P energy: -22.766 tors. eta vs tors. theta energy: -43.997 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.574 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -540.229452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.229452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.548690 (E_RNA) where: Base-Base interactions energy: -400.788 where: short stacking energy: -151.043 Base-Backbone interact. energy: -1.538 local terms energy: -138.222815 where: bonds (distance) C4'-P energy: -26.095 bonds (distance) P-C4' energy: -19.610 flat angles C4'-P-C4' energy: -29.309 flat angles P-C4'-P energy: -24.808 tors. eta vs tors. theta energy: -38.400 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: 10 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -535.742044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.742044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.651613 (E_RNA) where: Base-Base interactions energy: -399.462 where: short stacking energy: -149.731 Base-Backbone interact. energy: 6.018 local terms energy: -143.207399 where: bonds (distance) C4'-P energy: -25.113 bonds (distance) P-C4' energy: -26.323 flat angles C4'-P-C4' energy: -27.150 flat angles P-C4'-P energy: -22.584 tors. eta vs tors. theta energy: -42.037 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -524.426776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.426776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.434324 (E_RNA) where: Base-Base interactions energy: -376.576 where: short stacking energy: -133.266 Base-Backbone interact. energy: -0.054 local terms energy: -151.804128 where: bonds (distance) C4'-P energy: -30.875 bonds (distance) P-C4' energy: -23.161 flat angles C4'-P-C4' energy: -31.367 flat angles P-C4'-P energy: -26.817 tors. eta vs tors. theta energy: -39.584 Dist. restrs. and SS energy: 4.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -508.311385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.311385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.716779 (E_RNA) where: Base-Base interactions energy: -378.897 where: short stacking energy: -142.031 Base-Backbone interact. energy: 0.547 local terms energy: -131.366557 where: bonds (distance) C4'-P energy: -21.286 bonds (distance) P-C4' energy: -23.504 flat angles C4'-P-C4' energy: -25.065 flat angles P-C4'-P energy: -23.172 tors. eta vs tors. theta energy: -38.339 Dist. restrs. and SS energy: 1.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -493.679616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.679616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.321534 (E_RNA) where: Base-Base interactions energy: -375.024 where: short stacking energy: -131.364 Base-Backbone interact. energy: 3.263 local terms energy: -122.561042 where: bonds (distance) C4'-P energy: -18.831 bonds (distance) P-C4' energy: -20.111 flat angles C4'-P-C4' energy: -25.637 flat angles P-C4'-P energy: -18.115 tors. eta vs tors. theta energy: -39.868 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: 6 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -472.821277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.821277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.527982 (E_RNA) where: Base-Base interactions energy: -350.910 where: short stacking energy: -131.768 Base-Backbone interact. energy: 0.318 local terms energy: -125.445604 where: bonds (distance) C4'-P energy: -20.012 bonds (distance) P-C4' energy: -25.815 flat angles C4'-P-C4' energy: -21.376 flat angles P-C4'-P energy: -24.056 tors. eta vs tors. theta energy: -34.188 Dist. restrs. and SS energy: 2.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.510 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -603.159935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.159935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.411880 (E_RNA) where: Base-Base interactions energy: -437.831 where: short stacking energy: -174.526 Base-Backbone interact. energy: -0.002 local terms energy: -165.578834 where: bonds (distance) C4'-P energy: -25.038 bonds (distance) P-C4' energy: -30.399 flat angles C4'-P-C4' energy: -34.011 flat angles P-C4'-P energy: -26.122 tors. eta vs tors. theta energy: -50.010 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: 7 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -596.774877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.774877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.102963 (E_RNA) where: Base-Base interactions energy: -444.493 where: short stacking energy: -175.179 Base-Backbone interact. energy: -0.291 local terms energy: -152.319314 where: bonds (distance) C4'-P energy: -27.329 bonds (distance) P-C4' energy: -21.822 flat angles C4'-P-C4' energy: -30.563 flat angles P-C4'-P energy: -23.526 tors. eta vs tors. theta energy: -49.079 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -589.049653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.049653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.379828 (E_RNA) where: Base-Base interactions energy: -432.721 where: short stacking energy: -166.160 Base-Backbone interact. energy: -0.197 local terms energy: -156.461642 where: bonds (distance) C4'-P energy: -24.628 bonds (distance) P-C4' energy: -23.889 flat angles C4'-P-C4' energy: -34.709 flat angles P-C4'-P energy: -23.284 tors. eta vs tors. theta energy: -49.951 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: 5 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -566.007802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.007802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.344953 (E_RNA) where: Base-Base interactions energy: -422.655 where: short stacking energy: -157.646 Base-Backbone interact. energy: -0.351 local terms energy: -143.338513 where: bonds (distance) C4'-P energy: -29.912 bonds (distance) P-C4' energy: -25.988 flat angles C4'-P-C4' energy: -22.024 flat angles P-C4'-P energy: -18.789 tors. eta vs tors. theta energy: -46.625 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -542.744133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.744133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.571928 (E_RNA) where: Base-Base interactions energy: -409.822 where: short stacking energy: -156.693 Base-Backbone interact. energy: -0.119 local terms energy: -133.631086 where: bonds (distance) C4'-P energy: -24.670 bonds (distance) P-C4' energy: -22.896 flat angles C4'-P-C4' energy: -27.349 flat angles P-C4'-P energy: -20.151 tors. eta vs tors. theta energy: -38.565 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -543.209082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.209082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.931184 (E_RNA) where: Base-Base interactions energy: -408.154 where: short stacking energy: -148.809 Base-Backbone interact. energy: 1.116 local terms energy: -136.893016 where: bonds (distance) C4'-P energy: -22.500 bonds (distance) P-C4' energy: -21.846 flat angles C4'-P-C4' energy: -30.001 flat angles P-C4'-P energy: -19.637 tors. eta vs tors. theta energy: -42.910 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -501.073150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.073150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.673298 (E_RNA) where: Base-Base interactions energy: -378.691 where: short stacking energy: -141.649 Base-Backbone interact. energy: -0.367 local terms energy: -122.614591 where: bonds (distance) C4'-P energy: -14.661 bonds (distance) P-C4' energy: -24.723 flat angles C4'-P-C4' energy: -28.047 flat angles P-C4'-P energy: -21.164 tors. eta vs tors. theta energy: -34.019 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: 8, replica: 2 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -511.127709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.127709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.983740 (E_RNA) where: Base-Base interactions energy: -380.908 where: short stacking energy: -137.027 Base-Backbone interact. energy: 0.979 local terms energy: -132.054264 where: bonds (distance) C4'-P energy: -22.571 bonds (distance) P-C4' energy: -26.493 flat angles C4'-P-C4' energy: -26.479 flat angles P-C4'-P energy: -21.215 tors. eta vs tors. theta energy: -35.297 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -489.062336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.062336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.605087 (E_RNA) where: Base-Base interactions energy: -373.017 where: short stacking energy: -135.776 Base-Backbone interact. energy: -0.729 local terms energy: -115.899251 where: bonds (distance) C4'-P energy: -11.657 bonds (distance) P-C4' energy: -21.036 flat angles C4'-P-C4' energy: -27.145 flat angles P-C4'-P energy: -17.683 tors. eta vs tors. theta energy: -38.379 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -495.490382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.490382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.974089 (E_RNA) where: Base-Base interactions energy: -360.631 where: short stacking energy: -133.597 Base-Backbone interact. energy: 0.755 local terms energy: -137.098098 where: bonds (distance) C4'-P energy: -19.277 bonds (distance) P-C4' energy: -26.577 flat angles C4'-P-C4' energy: -32.828 flat angles P-C4'-P energy: -22.602 tors. eta vs tors. theta energy: -35.814 Dist. restrs. and SS energy: 1.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -599.171394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.171394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.553712 (E_RNA) where: Base-Base interactions energy: -439.169 where: short stacking energy: -166.617 Base-Backbone interact. energy: -0.042 local terms energy: -160.342365 where: bonds (distance) C4'-P energy: -30.731 bonds (distance) P-C4' energy: -29.939 flat angles C4'-P-C4' energy: -29.879 flat angles P-C4'-P energy: -22.636 tors. eta vs tors. theta energy: -47.157 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: 2, replica: 7 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -594.829861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.829861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.104113 (E_RNA) where: Base-Base interactions energy: -427.944 where: short stacking energy: -159.274 Base-Backbone interact. energy: -0.290 local terms energy: -167.529505 where: bonds (distance) C4'-P energy: -31.145 bonds (distance) P-C4' energy: -32.345 flat angles C4'-P-C4' energy: -30.483 flat angles P-C4'-P energy: -23.238 tors. eta vs tors. theta energy: -50.318 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.659 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -589.108283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.108283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.207609 (E_RNA) where: Base-Base interactions energy: -432.000 where: short stacking energy: -165.126 Base-Backbone interact. energy: -0.002 local terms energy: -157.206049 where: bonds (distance) C4'-P energy: -32.060 bonds (distance) P-C4' energy: -23.383 flat angles C4'-P-C4' energy: -31.037 flat angles P-C4'-P energy: -22.017 tors. eta vs tors. theta energy: -48.708 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: 4 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -553.843188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.843188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.818019 (E_RNA) where: Base-Base interactions energy: -411.772 where: short stacking energy: -157.749 Base-Backbone interact. energy: -0.893 local terms energy: -142.152998 where: bonds (distance) C4'-P energy: -28.270 bonds (distance) P-C4' energy: -24.766 flat angles C4'-P-C4' energy: -23.431 flat angles P-C4'-P energy: -25.794 tors. eta vs tors. theta energy: -39.891 Dist. restrs. and SS energy: 0.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -569.231539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.231539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.859663 (E_RNA) where: Base-Base interactions energy: -415.941 where: short stacking energy: -158.541 Base-Backbone interact. energy: -0.369 local terms energy: -153.549073 where: bonds (distance) C4'-P energy: -27.566 bonds (distance) P-C4' energy: -25.742 flat angles C4'-P-C4' energy: -28.749 flat angles P-C4'-P energy: -27.412 tors. eta vs tors. theta energy: -44.080 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: 10 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -541.849819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.849819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.454213 (E_RNA) where: Base-Base interactions energy: -403.268 where: short stacking energy: -153.740 Base-Backbone interact. energy: 0.451 local terms energy: -139.636880 where: bonds (distance) C4'-P energy: -17.956 bonds (distance) P-C4' energy: -28.702 flat angles C4'-P-C4' energy: -29.946 flat angles P-C4'-P energy: -19.736 tors. eta vs tors. theta energy: -43.298 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -502.525836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.525836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.373274 (E_RNA) where: Base-Base interactions energy: -364.585 where: short stacking energy: -133.760 Base-Backbone interact. energy: -0.405 local terms energy: -142.383413 where: bonds (distance) C4'-P energy: -21.246 bonds (distance) P-C4' energy: -31.876 flat angles C4'-P-C4' energy: -29.862 flat angles P-C4'-P energy: -17.481 tors. eta vs tors. theta energy: -41.919 Dist. restrs. and SS energy: 4.847 (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: 2 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -508.923393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.923393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.755274 (E_RNA) where: Base-Base interactions energy: -374.168 where: short stacking energy: -148.841 Base-Backbone interact. energy: -0.140 local terms energy: -136.447102 where: bonds (distance) C4'-P energy: -18.359 bonds (distance) P-C4' energy: -26.511 flat angles C4'-P-C4' energy: -32.077 flat angles P-C4'-P energy: -20.596 tors. eta vs tors. theta energy: -38.904 Dist. restrs. and SS energy: 1.832 (S_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: 191 Temperature: 1.300000 Total energy: -493.768155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.768155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.525512 (E_RNA) where: Base-Base interactions energy: -366.769 where: short stacking energy: -137.354 Base-Backbone interact. energy: -0.498 local terms energy: -129.258147 where: bonds (distance) C4'-P energy: -23.949 bonds (distance) P-C4' energy: -19.159 flat angles C4'-P-C4' energy: -25.861 flat angles P-C4'-P energy: -19.350 tors. eta vs tors. theta energy: -40.938 Dist. restrs. and SS energy: 2.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -476.155550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.155550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.630211 (E_RNA) where: Base-Base interactions energy: -347.028 where: short stacking energy: -126.017 Base-Backbone interact. energy: 0.783 local terms energy: -132.058773 where: bonds (distance) C4'-P energy: -18.450 bonds (distance) P-C4' energy: -27.974 flat angles C4'-P-C4' energy: -31.182 flat angles P-C4'-P energy: -22.087 tors. eta vs tors. theta energy: -32.366 Dist. restrs. and SS energy: 1.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.674 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -602.818120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.818120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.879976 (E_RNA) where: Base-Base interactions energy: -436.802 where: short stacking energy: -167.826 Base-Backbone interact. energy: -0.041 local terms energy: -166.036858 where: bonds (distance) C4'-P energy: -27.460 bonds (distance) P-C4' energy: -34.442 flat angles C4'-P-C4' energy: -32.787 flat angles P-C4'-P energy: -22.222 tors. eta vs tors. theta energy: -49.125 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: 9 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -601.914422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.914422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.146421 (E_RNA) where: Base-Base interactions energy: -442.440 where: short stacking energy: -173.174 Base-Backbone interact. energy: -0.003 local terms energy: -159.702889 where: bonds (distance) C4'-P energy: -31.202 bonds (distance) P-C4' energy: -21.829 flat angles C4'-P-C4' energy: -33.295 flat angles P-C4'-P energy: -23.816 tors. eta vs tors. theta energy: -49.562 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -558.533956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.533956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.040375 (E_RNA) where: Base-Base interactions energy: -411.280 where: short stacking energy: -147.880 Base-Backbone interact. energy: -0.493 local terms energy: -147.845884 where: bonds (distance) C4'-P energy: -26.862 bonds (distance) P-C4' energy: -26.397 flat angles C4'-P-C4' energy: -32.220 flat angles P-C4'-P energy: -19.261 tors. eta vs tors. theta energy: -43.105 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.579 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -595.590502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.590502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.198310 (E_RNA) where: Base-Base interactions energy: -438.221 where: short stacking energy: -176.350 Base-Backbone interact. energy: -0.042 local terms energy: -157.935189 where: bonds (distance) C4'-P energy: -23.707 bonds (distance) P-C4' energy: -27.615 flat angles C4'-P-C4' energy: -31.776 flat angles P-C4'-P energy: -23.200 tors. eta vs tors. theta energy: -51.637 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: 5, replica: 5 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -568.250054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.250054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.364368 (E_RNA) where: Base-Base interactions energy: -420.085 where: short stacking energy: -156.058 Base-Backbone interact. energy: -0.321 local terms energy: -147.958437 where: bonds (distance) C4'-P energy: -21.002 bonds (distance) P-C4' energy: -28.870 flat angles C4'-P-C4' energy: -31.779 flat angles P-C4'-P energy: -19.690 tors. eta vs tors. theta energy: -46.617 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: 10 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -538.232530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.232530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.542771 (E_RNA) where: Base-Base interactions energy: -399.313 where: short stacking energy: -148.509 Base-Backbone interact. energy: -0.071 local terms energy: -139.158370 where: bonds (distance) C4'-P energy: -27.713 bonds (distance) P-C4' energy: -22.669 flat angles C4'-P-C4' energy: -31.445 flat angles P-C4'-P energy: -19.978 tors. eta vs tors. theta energy: -37.353 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: 3 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -514.045513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.045513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.731136 (E_RNA) where: Base-Base interactions energy: -373.436 where: short stacking energy: -137.233 Base-Backbone interact. energy: -0.836 local terms energy: -144.459947 where: bonds (distance) C4'-P energy: -23.582 bonds (distance) P-C4' energy: -27.945 flat angles C4'-P-C4' energy: -28.580 flat angles P-C4'-P energy: -24.883 tors. eta vs tors. theta energy: -39.471 Dist. restrs. and SS energy: 4.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -498.594238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.594238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.001905 (E_RNA) where: Base-Base interactions energy: -369.625 where: short stacking energy: -134.214 Base-Backbone interact. energy: 1.870 local terms energy: -131.398874 where: bonds (distance) C4'-P energy: -22.571 bonds (distance) P-C4' energy: -20.313 flat angles C4'-P-C4' energy: -27.624 flat angles P-C4'-P energy: -21.459 tors. eta vs tors. theta energy: -39.432 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -505.736919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.736919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.602643 (E_RNA) where: Base-Base interactions energy: -379.954 where: short stacking energy: -136.773 Base-Backbone interact. energy: 3.437 local terms energy: -131.157987 where: bonds (distance) C4'-P energy: -23.226 bonds (distance) P-C4' energy: -28.693 flat angles C4'-P-C4' energy: -27.531 flat angles P-C4'-P energy: -15.638 tors. eta vs tors. theta energy: -36.070 Dist. restrs. and SS energy: 1.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -486.486009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.486009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.969601 (E_RNA) where: Base-Base interactions energy: -359.819 where: short stacking energy: -137.675 Base-Backbone interact. energy: -0.025 local terms energy: -129.686839 where: bonds (distance) C4'-P energy: -20.277 bonds (distance) P-C4' energy: -24.976 flat angles C4'-P-C4' energy: -27.129 flat angles P-C4'-P energy: -16.850 tors. eta vs tors. theta energy: -40.454 Dist. restrs. and SS energy: 1.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.561 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -610.429081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.429081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.646408 (E_RNA) where: Base-Base interactions energy: -444.369 where: short stacking energy: -171.663 Base-Backbone interact. energy: -0.002 local terms energy: -166.276174 where: bonds (distance) C4'-P energy: -28.815 bonds (distance) P-C4' energy: -28.624 flat angles C4'-P-C4' energy: -33.398 flat angles P-C4'-P energy: -27.239 tors. eta vs tors. theta energy: -48.200 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: 2, replica: 9 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -600.824701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.824701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.300371 (E_RNA) where: Base-Base interactions energy: -439.488 where: short stacking energy: -172.935 Base-Backbone interact. energy: -0.002 local terms energy: -161.810749 where: bonds (distance) C4'-P energy: -27.847 bonds (distance) P-C4' energy: -29.352 flat angles C4'-P-C4' energy: -34.569 flat angles P-C4'-P energy: -20.213 tors. eta vs tors. theta energy: -49.829 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -558.967744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.967744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.363233 (E_RNA) where: Base-Base interactions energy: -410.137 where: short stacking energy: -153.732 Base-Backbone interact. energy: 0.809 local terms energy: -150.034485 where: bonds (distance) C4'-P energy: -26.204 bonds (distance) P-C4' energy: -33.562 flat angles C4'-P-C4' energy: -32.006 flat angles P-C4'-P energy: -19.476 tors. eta vs tors. theta energy: -38.786 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -572.210439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.210439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.646225 (E_RNA) where: Base-Base interactions energy: -419.955 where: short stacking energy: -160.513 Base-Backbone interact. energy: -0.387 local terms energy: -152.638267 where: bonds (distance) C4'-P energy: -27.718 bonds (distance) P-C4' energy: -29.753 flat angles C4'-P-C4' energy: -31.115 flat angles P-C4'-P energy: -17.718 tors. eta vs tors. theta energy: -46.334 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.334 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -581.440798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.440798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.728055 (E_RNA) where: Base-Base interactions energy: -433.447 where: short stacking energy: -169.446 Base-Backbone interact. energy: -0.000 local terms energy: -148.280281 where: bonds (distance) C4'-P energy: -25.274 bonds (distance) P-C4' energy: -24.670 flat angles C4'-P-C4' energy: -30.327 flat angles P-C4'-P energy: -19.168 tors. eta vs tors. theta energy: -48.841 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: 3 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -540.441715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.441715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.864735 (E_RNA) where: Base-Base interactions energy: -397.157 where: short stacking energy: -150.530 Base-Backbone interact. energy: 0.470 local terms energy: -144.177826 where: bonds (distance) C4'-P energy: -24.514 bonds (distance) P-C4' energy: -27.282 flat angles C4'-P-C4' energy: -33.015 flat angles P-C4'-P energy: -19.789 tors. eta vs tors. theta energy: -39.579 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: 7, replica: 10 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -529.357761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.357761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.712563 (E_RNA) where: Base-Base interactions energy: -401.836 where: short stacking energy: -148.552 Base-Backbone interact. energy: -0.005 local terms energy: -127.872294 where: bonds (distance) C4'-P energy: -16.909 bonds (distance) P-C4' energy: -22.797 flat angles C4'-P-C4' energy: -29.036 flat angles P-C4'-P energy: -18.490 tors. eta vs tors. theta energy: -40.640 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: 2 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -523.459202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.459202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.764274 (E_RNA) where: Base-Base interactions energy: -387.800 where: short stacking energy: -136.463 Base-Backbone interact. energy: 1.156 local terms energy: -137.445575 where: bonds (distance) C4'-P energy: -22.323 bonds (distance) P-C4' energy: -26.617 flat angles C4'-P-C4' energy: -30.145 flat angles P-C4'-P energy: -18.919 tors. eta vs tors. theta energy: -39.443 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.325 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -482.023159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.023159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.635810 (E_RNA) where: Base-Base interactions energy: -352.537 where: short stacking energy: -127.490 Base-Backbone interact. energy: -0.104 local terms energy: -130.994702 where: bonds (distance) C4'-P energy: -23.555 bonds (distance) P-C4' energy: -30.276 flat angles C4'-P-C4' energy: -22.675 flat angles P-C4'-P energy: -19.153 tors. eta vs tors. theta energy: -35.335 Dist. restrs. and SS energy: 1.613 (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: 6 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -482.207721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.207721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.872819 (E_RNA) where: Base-Base interactions energy: -363.787 where: short stacking energy: -131.587 Base-Backbone interact. energy: 3.353 local terms energy: -124.438710 where: bonds (distance) C4'-P energy: -26.114 bonds (distance) P-C4' energy: -23.455 flat angles C4'-P-C4' energy: -23.053 flat angles P-C4'-P energy: -17.423 tors. eta vs tors. theta energy: -34.394 Dist. restrs. and SS energy: 2.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -609.897542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.897542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.055651 (E_RNA) where: Base-Base interactions energy: -447.026 where: short stacking energy: -174.215 Base-Backbone interact. energy: -0.041 local terms energy: -162.988489 where: bonds (distance) C4'-P energy: -28.875 bonds (distance) P-C4' energy: -19.211 flat angles C4'-P-C4' energy: -35.700 flat angles P-C4'-P energy: -29.807 tors. eta vs tors. theta energy: -49.395 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -597.070025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.070025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.100755 (E_RNA) where: Base-Base interactions energy: -433.403 where: short stacking energy: -163.522 Base-Backbone interact. energy: -0.001 local terms energy: -163.697483 where: bonds (distance) C4'-P energy: -32.829 bonds (distance) P-C4' energy: -23.200 flat angles C4'-P-C4' energy: -33.748 flat angles P-C4'-P energy: -25.403 tors. eta vs tors. theta energy: -48.518 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: 3, replica: 5 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -579.232271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.232271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.617966 (E_RNA) where: Base-Base interactions energy: -424.774 where: short stacking energy: -161.712 Base-Backbone interact. energy: -0.541 local terms energy: -154.302399 where: bonds (distance) C4'-P energy: -26.941 bonds (distance) P-C4' energy: -31.998 flat angles C4'-P-C4' energy: -28.660 flat angles P-C4'-P energy: -19.213 tors. eta vs tors. theta energy: -47.490 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: 4, replica: 4 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -552.731926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.731926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.408748 (E_RNA) where: Base-Base interactions energy: -411.223 where: short stacking energy: -153.948 Base-Backbone interact. energy: -0.376 local terms energy: -143.809368 where: bonds (distance) C4'-P energy: -25.841 bonds (distance) P-C4' energy: -20.580 flat angles C4'-P-C4' energy: -30.755 flat angles P-C4'-P energy: -24.906 tors. eta vs tors. theta energy: -41.727 Dist. restrs. and SS energy: 2.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -587.835276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.835276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.241114 (E_RNA) where: Base-Base interactions energy: -428.927 where: short stacking energy: -167.259 Base-Backbone interact. energy: -0.216 local terms energy: -159.098172 where: bonds (distance) C4'-P energy: -27.650 bonds (distance) P-C4' energy: -27.139 flat angles C4'-P-C4' energy: -29.254 flat angles P-C4'-P energy: -26.256 tors. eta vs tors. theta energy: -48.799 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: 194 Temperature: 1.150000 Total energy: -520.452009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.452009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.400869 (E_RNA) where: Base-Base interactions energy: -384.205 where: short stacking energy: -143.433 Base-Backbone interact. energy: 0.088 local terms energy: -137.283705 where: bonds (distance) C4'-P energy: -22.472 bonds (distance) P-C4' energy: -24.737 flat angles C4'-P-C4' energy: -29.700 flat angles P-C4'-P energy: -20.677 tors. eta vs tors. theta energy: -39.699 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: 7, replica: 2 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -510.571356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.571356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.470074 (E_RNA) where: Base-Base interactions energy: -390.074 where: short stacking energy: -146.468 Base-Backbone interact. energy: 2.411 local terms energy: -124.530186 where: bonds (distance) C4'-P energy: -24.443 bonds (distance) P-C4' energy: -17.490 flat angles C4'-P-C4' energy: -29.666 flat angles P-C4'-P energy: -15.926 tors. eta vs tors. theta energy: -37.006 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.723 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -529.381625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.381625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.264063 (E_RNA) where: Base-Base interactions energy: -392.478 where: short stacking energy: -141.312 Base-Backbone interact. energy: 1.405 local terms energy: -139.191210 where: bonds (distance) C4'-P energy: -19.116 bonds (distance) P-C4' energy: -30.426 flat angles C4'-P-C4' energy: -28.236 flat angles P-C4'-P energy: -18.557 tors. eta vs tors. theta energy: -42.856 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -490.265256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.265256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.948026 (E_RNA) where: Base-Base interactions energy: -377.390 where: short stacking energy: -139.441 Base-Backbone interact. energy: -0.021 local terms energy: -114.536862 where: bonds (distance) C4'-P energy: -6.647 bonds (distance) P-C4' energy: -29.630 flat angles C4'-P-C4' energy: -27.062 flat angles P-C4'-P energy: -16.106 tors. eta vs tors. theta energy: -35.093 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: 10, replica: 8 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -469.331612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.331612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.356805 (E_RNA) where: Base-Base interactions energy: -345.572 where: short stacking energy: -132.164 Base-Backbone interact. energy: 0.535 local terms energy: -129.319874 where: bonds (distance) C4'-P energy: -27.266 bonds (distance) P-C4' energy: -30.208 flat angles C4'-P-C4' energy: -25.145 flat angles P-C4'-P energy: -12.720 tors. eta vs tors. theta energy: -33.981 Dist. restrs. and SS energy: 5.025 (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: 195 Temperature: 0.900000 Total energy: -601.373850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.373850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.662041 (E_RNA) where: Base-Base interactions energy: -431.337 where: short stacking energy: -166.950 Base-Backbone interact. energy: -0.169 local terms energy: -170.156697 where: bonds (distance) C4'-P energy: -29.573 bonds (distance) P-C4' energy: -31.946 flat angles C4'-P-C4' energy: -31.410 flat angles P-C4'-P energy: -26.117 tors. eta vs tors. theta energy: -51.112 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: 195 Temperature: 0.950000 Total energy: -583.998453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.998453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.146548 (E_RNA) where: Base-Base interactions energy: -425.415 where: short stacking energy: -158.808 Base-Backbone interact. energy: -0.338 local terms energy: -158.485616 where: bonds (distance) C4'-P energy: -28.563 bonds (distance) P-C4' energy: -27.205 flat angles C4'-P-C4' energy: -32.923 flat angles P-C4'-P energy: -22.934 tors. eta vs tors. theta energy: -46.860 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -600.500894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.500894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.897404 (E_RNA) where: Base-Base interactions energy: -434.139 where: short stacking energy: -166.400 Base-Backbone interact. energy: -0.042 local terms energy: -166.717097 where: bonds (distance) C4'-P energy: -25.492 bonds (distance) P-C4' energy: -28.802 flat angles C4'-P-C4' energy: -35.145 flat angles P-C4'-P energy: -25.441 tors. eta vs tors. theta energy: -51.837 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: 1 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -594.726950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.726950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.937868 (E_RNA) where: Base-Base interactions energy: -434.836 where: short stacking energy: -163.141 Base-Backbone interact. energy: -0.005 local terms energy: -160.096338 where: bonds (distance) C4'-P energy: -28.801 bonds (distance) P-C4' energy: -28.248 flat angles C4'-P-C4' energy: -29.096 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -51.311 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: 4 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -555.339245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.339245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.076727 (E_RNA) where: Base-Base interactions energy: -403.600 where: short stacking energy: -153.134 Base-Backbone interact. energy: 1.744 local terms energy: -154.220660 where: bonds (distance) C4'-P energy: -29.758 bonds (distance) P-C4' energy: -26.852 flat angles C4'-P-C4' energy: -32.679 flat angles P-C4'-P energy: -23.923 tors. eta vs tors. theta energy: -41.008 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: 2 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -519.878496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.878496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.384591 (E_RNA) where: Base-Base interactions energy: -396.087 where: short stacking energy: -151.367 Base-Backbone interact. energy: -0.520 local terms energy: -123.776847 where: bonds (distance) C4'-P energy: -21.294 bonds (distance) P-C4' energy: -18.962 flat angles C4'-P-C4' energy: -26.646 flat angles P-C4'-P energy: -16.877 tors. eta vs tors. theta energy: -39.998 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -507.641870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.641870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.536227 (E_RNA) where: Base-Base interactions energy: -382.058 where: short stacking energy: -147.271 Base-Backbone interact. energy: 0.657 local terms energy: -129.134551 where: bonds (distance) C4'-P energy: -21.022 bonds (distance) P-C4' energy: -16.880 flat angles C4'-P-C4' energy: -24.723 flat angles P-C4'-P energy: -24.236 tors. eta vs tors. theta energy: -42.273 Dist. restrs. and SS energy: 2.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -523.466501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.466501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.052122 (E_RNA) where: Base-Base interactions energy: -395.188 where: short stacking energy: -147.426 Base-Backbone interact. energy: -0.024 local terms energy: -128.839858 where: bonds (distance) C4'-P energy: -20.414 bonds (distance) P-C4' energy: -25.071 flat angles C4'-P-C4' energy: -24.171 flat angles P-C4'-P energy: -18.647 tors. eta vs tors. theta energy: -40.538 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: 6 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -483.882785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.882785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.556734 (E_RNA) where: Base-Base interactions energy: -354.507 where: short stacking energy: -126.312 Base-Backbone interact. energy: 1.808 local terms energy: -137.858056 where: bonds (distance) C4'-P energy: -27.460 bonds (distance) P-C4' energy: -22.380 flat angles C4'-P-C4' energy: -29.128 flat angles P-C4'-P energy: -21.732 tors. eta vs tors. theta energy: -37.159 Dist. restrs. and SS energy: 6.674 (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: 8 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -492.675761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.675761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.365036 (E_RNA) where: Base-Base interactions energy: -356.890 where: short stacking energy: -133.187 Base-Backbone interact. energy: -0.246 local terms energy: -139.229264 where: bonds (distance) C4'-P energy: -25.320 bonds (distance) P-C4' energy: -19.979 flat angles C4'-P-C4' energy: -30.578 flat angles P-C4'-P energy: -25.018 tors. eta vs tors. theta energy: -38.335 Dist. restrs. and SS energy: 3.689 (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: 9 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -617.841733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.841733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.129991 (E_RNA) where: Base-Base interactions energy: -443.372 where: short stacking energy: -173.226 Base-Backbone interact. energy: -0.001 local terms energy: -174.756653 where: bonds (distance) C4'-P energy: -28.368 bonds (distance) P-C4' energy: -32.299 flat angles C4'-P-C4' energy: -35.566 flat angles P-C4'-P energy: -25.798 tors. eta vs tors. theta energy: -52.726 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: 196 Temperature: 0.950000 Total energy: -586.502923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.502923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.992663 (E_RNA) where: Base-Base interactions energy: -428.359 where: short stacking energy: -156.284 Base-Backbone interact. energy: -0.244 local terms energy: -158.388978 where: bonds (distance) C4'-P energy: -28.108 bonds (distance) P-C4' energy: -33.391 flat angles C4'-P-C4' energy: -27.880 flat angles P-C4'-P energy: -24.443 tors. eta vs tors. theta energy: -44.568 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: 3, replica: 1 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -592.646585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.646585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.988811 (E_RNA) where: Base-Base interactions energy: -432.132 where: short stacking energy: -165.365 Base-Backbone interact. energy: -0.001 local terms energy: -160.856193 where: bonds (distance) C4'-P energy: -21.907 bonds (distance) P-C4' energy: -30.484 flat angles C4'-P-C4' energy: -34.692 flat angles P-C4'-P energy: -24.863 tors. eta vs tors. theta energy: -48.910 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: 7 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -589.318360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.318360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.753849 (E_RNA) where: Base-Base interactions energy: -430.965 where: short stacking energy: -168.507 Base-Backbone interact. energy: -0.041 local terms energy: -158.747880 where: bonds (distance) C4'-P energy: -26.333 bonds (distance) P-C4' energy: -31.263 flat angles C4'-P-C4' energy: -21.859 flat angles P-C4'-P energy: -29.223 tors. eta vs tors. theta energy: -50.069 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: 5, replica: 4 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -551.731361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.731361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.460114 (E_RNA) where: Base-Base interactions energy: -403.904 where: short stacking energy: -155.011 Base-Backbone interact. energy: -0.463 local terms energy: -148.093639 where: bonds (distance) C4'-P energy: -25.537 bonds (distance) P-C4' energy: -28.470 flat angles C4'-P-C4' energy: -26.074 flat angles P-C4'-P energy: -26.503 tors. eta vs tors. theta energy: -41.510 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -526.972530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.972530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.240792 (E_RNA) where: Base-Base interactions energy: -387.400 where: short stacking energy: -142.068 Base-Backbone interact. energy: -0.739 local terms energy: -139.101547 where: bonds (distance) C4'-P energy: -32.064 bonds (distance) P-C4' energy: -28.761 flat angles C4'-P-C4' energy: -21.751 flat angles P-C4'-P energy: -18.531 tors. eta vs tors. theta energy: -37.994 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: 10 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -529.364590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.364590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.841012 (E_RNA) where: Base-Base interactions energy: -403.691 where: short stacking energy: -156.700 Base-Backbone interact. energy: 2.383 local terms energy: -128.533736 where: bonds (distance) C4'-P energy: -20.109 bonds (distance) P-C4' energy: -23.237 flat angles C4'-P-C4' energy: -26.992 flat angles P-C4'-P energy: -17.447 tors. eta vs tors. theta energy: -40.750 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -513.174698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.174698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.121094 (E_RNA) where: Base-Base interactions energy: -373.589 where: short stacking energy: -137.614 Base-Backbone interact. energy: 1.525 local terms energy: -146.056684 where: bonds (distance) C4'-P energy: -27.235 bonds (distance) P-C4' energy: -29.375 flat angles C4'-P-C4' energy: -26.174 flat angles P-C4'-P energy: -22.102 tors. eta vs tors. theta energy: -41.171 Dist. restrs. and SS energy: 4.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -489.853608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.853608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.043259 (E_RNA) where: Base-Base interactions energy: -376.146 where: short stacking energy: -144.704 Base-Backbone interact. energy: 0.114 local terms energy: -115.010975 where: bonds (distance) C4'-P energy: -15.270 bonds (distance) P-C4' energy: -15.014 flat angles C4'-P-C4' energy: -24.943 flat angles P-C4'-P energy: -24.415 tors. eta vs tors. theta energy: -35.369 Dist. restrs. and SS energy: 1.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -477.485017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.485017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.218320 (E_RNA) where: Base-Base interactions energy: -359.731 where: short stacking energy: -142.600 Base-Backbone interact. energy: 1.956 local terms energy: -121.443379 where: bonds (distance) C4'-P energy: -20.294 bonds (distance) P-C4' energy: -21.527 flat angles C4'-P-C4' energy: -31.585 flat angles P-C4'-P energy: -12.604 tors. eta vs tors. theta energy: -35.433 Dist. restrs. and SS energy: 1.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -606.975774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.975774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.169707 (E_RNA) where: Base-Base interactions energy: -445.985 where: short stacking energy: -168.391 Base-Backbone interact. energy: -0.045 local terms energy: -161.140441 where: bonds (distance) C4'-P energy: -24.798 bonds (distance) P-C4' energy: -25.695 flat angles C4'-P-C4' energy: -33.653 flat angles P-C4'-P energy: -25.528 tors. eta vs tors. theta energy: -51.467 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -583.378035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.378035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.670193 (E_RNA) where: Base-Base interactions energy: -422.602 where: short stacking energy: -159.538 Base-Backbone interact. energy: -0.220 local terms energy: -160.847769 where: bonds (distance) C4'-P energy: -28.585 bonds (distance) P-C4' energy: -26.826 flat angles C4'-P-C4' energy: -35.137 flat angles P-C4'-P energy: -24.925 tors. eta vs tors. theta energy: -45.375 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: 3, replica: 1 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -591.736006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.736006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.806305 (E_RNA) where: Base-Base interactions energy: -430.133 where: short stacking energy: -165.832 Base-Backbone interact. energy: -0.000 local terms energy: -161.673159 where: bonds (distance) C4'-P energy: -24.917 bonds (distance) P-C4' energy: -29.232 flat angles C4'-P-C4' energy: -31.719 flat angles P-C4'-P energy: -26.066 tors. eta vs tors. theta energy: -49.739 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -553.384923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.384923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.289721 (E_RNA) where: Base-Base interactions energy: -417.671 where: short stacking energy: -155.794 Base-Backbone interact. energy: 5.136 local terms energy: -142.215695 where: bonds (distance) C4'-P energy: -20.248 bonds (distance) P-C4' energy: -26.444 flat angles C4'-P-C4' energy: -30.195 flat angles P-C4'-P energy: -22.563 tors. eta vs tors. theta energy: -42.765 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.461 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -588.862495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.862495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.043575 (E_RNA) where: Base-Base interactions energy: -425.975 where: short stacking energy: -163.370 Base-Backbone interact. energy: -0.285 local terms energy: -162.783459 where: bonds (distance) C4'-P energy: -30.544 bonds (distance) P-C4' energy: -32.273 flat angles C4'-P-C4' energy: -25.694 flat angles P-C4'-P energy: -27.747 tors. eta vs tors. theta energy: -46.525 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: 10 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -538.048727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.048727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.068295 (E_RNA) where: Base-Base interactions energy: -408.960 where: short stacking energy: -153.985 Base-Backbone interact. energy: 3.820 local terms energy: -132.928448 where: bonds (distance) C4'-P energy: -20.462 bonds (distance) P-C4' energy: -24.511 flat angles C4'-P-C4' energy: -29.019 flat angles P-C4'-P energy: -19.949 tors. eta vs tors. theta energy: -38.987 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: 7, replica: 2 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -527.427768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.427768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.663960 (E_RNA) where: Base-Base interactions energy: -396.464 where: short stacking energy: -149.108 Base-Backbone interact. energy: -0.194 local terms energy: -131.005731 where: bonds (distance) C4'-P energy: -23.955 bonds (distance) P-C4' energy: -28.049 flat angles C4'-P-C4' energy: -22.217 flat angles P-C4'-P energy: -16.626 tors. eta vs tors. theta energy: -40.158 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -503.857393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.857393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.649579 (E_RNA) where: Base-Base interactions energy: -375.250 where: short stacking energy: -136.555 Base-Backbone interact. energy: -0.161 local terms energy: -129.238296 where: bonds (distance) C4'-P energy: -19.144 bonds (distance) P-C4' energy: -27.839 flat angles C4'-P-C4' energy: -27.449 flat angles P-C4'-P energy: -18.832 tors. eta vs tors. theta energy: -35.974 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: 9, replica: 3 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -487.508993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.508993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.410222 (E_RNA) where: Base-Base interactions energy: -365.906 where: short stacking energy: -134.187 Base-Backbone interact. energy: 4.398 local terms energy: -126.902610 where: bonds (distance) C4'-P energy: -16.597 bonds (distance) P-C4' energy: -21.999 flat angles C4'-P-C4' energy: -26.381 flat angles P-C4'-P energy: -21.257 tors. eta vs tors. theta energy: -40.669 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -483.493743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.493743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.412653 (E_RNA) where: Base-Base interactions energy: -358.972 where: short stacking energy: -122.289 Base-Backbone interact. energy: -0.526 local terms energy: -128.915077 where: bonds (distance) C4'-P energy: -18.707 bonds (distance) P-C4' energy: -21.671 flat angles C4'-P-C4' energy: -31.993 flat angles P-C4'-P energy: -17.491 tors. eta vs tors. theta energy: -39.053 Dist. restrs. and SS energy: 4.919 (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: 5 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -590.443690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.443690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.618295 (E_RNA) where: Base-Base interactions energy: -425.113 where: short stacking energy: -158.055 Base-Backbone interact. energy: -0.361 local terms energy: -165.144769 where: bonds (distance) C4'-P energy: -26.901 bonds (distance) P-C4' energy: -30.885 flat angles C4'-P-C4' energy: -33.270 flat angles P-C4'-P energy: -27.021 tors. eta vs tors. theta energy: -47.068 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -605.549051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.549051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.712268 (E_RNA) where: Base-Base interactions energy: -440.270 where: short stacking energy: -168.763 Base-Backbone interact. energy: -0.001 local terms energy: -165.441628 where: bonds (distance) C4'-P energy: -29.529 bonds (distance) P-C4' energy: -29.261 flat angles C4'-P-C4' energy: -31.091 flat angles P-C4'-P energy: -24.881 tors. eta vs tors. theta energy: -50.680 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: 1 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -588.252956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.252956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.489730 (E_RNA) where: Base-Base interactions energy: -427.655 where: short stacking energy: -162.722 Base-Backbone interact. energy: -0.000 local terms energy: -160.834564 where: bonds (distance) C4'-P energy: -22.697 bonds (distance) P-C4' energy: -28.562 flat angles C4'-P-C4' energy: -30.929 flat angles P-C4'-P energy: -27.660 tors. eta vs tors. theta energy: -50.986 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -562.414638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.414638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.744654 (E_RNA) where: Base-Base interactions energy: -415.024 where: short stacking energy: -156.155 Base-Backbone interact. energy: 0.158 local terms energy: -147.878159 where: bonds (distance) C4'-P energy: -24.596 bonds (distance) P-C4' energy: -25.112 flat angles C4'-P-C4' energy: -31.626 flat angles P-C4'-P energy: -25.679 tors. eta vs tors. theta energy: -40.865 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: 5, replica: 7 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -583.546928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.546928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.990228 (E_RNA) where: Base-Base interactions energy: -431.954 where: short stacking energy: -170.522 Base-Backbone interact. energy: -0.041 local terms energy: -151.994858 where: bonds (distance) C4'-P energy: -21.063 bonds (distance) P-C4' energy: -25.220 flat angles C4'-P-C4' energy: -31.648 flat angles P-C4'-P energy: -24.742 tors. eta vs tors. theta energy: -49.321 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: 10 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -535.526788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.526788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.059480 (E_RNA) where: Base-Base interactions energy: -406.244 where: short stacking energy: -154.800 Base-Backbone interact. energy: 2.485 local terms energy: -132.300924 where: bonds (distance) C4'-P energy: -23.039 bonds (distance) P-C4' energy: -25.937 flat angles C4'-P-C4' energy: -30.490 flat angles P-C4'-P energy: -13.860 tors. eta vs tors. theta energy: -38.975 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: 7, replica: 2 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -531.004136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.004136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.998470 (E_RNA) where: Base-Base interactions energy: -387.975 where: short stacking energy: -145.027 Base-Backbone interact. energy: 0.175 local terms energy: -144.199088 where: bonds (distance) C4'-P energy: -24.596 bonds (distance) P-C4' energy: -31.045 flat angles C4'-P-C4' energy: -28.156 flat angles P-C4'-P energy: -20.571 tors. eta vs tors. theta energy: -39.831 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -511.967196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.967196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.476856 (E_RNA) where: Base-Base interactions energy: -376.297 where: short stacking energy: -145.078 Base-Backbone interact. energy: 0.234 local terms energy: -136.414226 where: bonds (distance) C4'-P energy: -26.302 bonds (distance) P-C4' energy: -23.499 flat angles C4'-P-C4' energy: -26.481 flat angles P-C4'-P energy: -24.853 tors. eta vs tors. theta energy: -35.279 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -494.188051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.188051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.432717 (E_RNA) where: Base-Base interactions energy: -362.283 where: short stacking energy: -131.894 Base-Backbone interact. energy: 0.761 local terms energy: -133.911613 where: bonds (distance) C4'-P energy: -21.278 bonds (distance) P-C4' energy: -25.900 flat angles C4'-P-C4' energy: -26.831 flat angles P-C4'-P energy: -20.444 tors. eta vs tors. theta energy: -39.458 Dist. restrs. and SS energy: 1.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -469.926969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.926969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.830578 (E_RNA) where: Base-Base interactions energy: -357.825 where: short stacking energy: -132.500 Base-Backbone interact. energy: 0.182 local terms energy: -115.187341 where: bonds (distance) C4'-P energy: -29.372 bonds (distance) P-C4' energy: -11.345 flat angles C4'-P-C4' energy: -26.157 flat angles P-C4'-P energy: -15.111 tors. eta vs tors. theta energy: -33.202 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: 5 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -585.137094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.137094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.471572 (E_RNA) where: Base-Base interactions energy: -426.562 where: short stacking energy: -162.680 Base-Backbone interact. energy: -0.353 local terms energy: -158.556372 where: bonds (distance) C4'-P energy: -30.738 bonds (distance) P-C4' energy: -29.989 flat angles C4'-P-C4' energy: -29.728 flat angles P-C4'-P energy: -22.316 tors. eta vs tors. theta energy: -45.785 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: 2, replica: 1 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -600.499029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.499029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.705844 (E_RNA) where: Base-Base interactions energy: -436.182 where: short stacking energy: -170.891 Base-Backbone interact. energy: -0.001 local terms energy: -165.958476 where: bonds (distance) C4'-P energy: -29.092 bonds (distance) P-C4' energy: -28.279 flat angles C4'-P-C4' energy: -32.036 flat angles P-C4'-P energy: -25.535 tors. eta vs tors. theta energy: -51.017 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.436 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -595.630990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.630990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.793576 (E_RNA) where: Base-Base interactions energy: -437.093 where: short stacking energy: -165.347 Base-Backbone interact. energy: -0.000 local terms energy: -158.700672 where: bonds (distance) C4'-P energy: -26.064 bonds (distance) P-C4' energy: -31.507 flat angles C4'-P-C4' energy: -29.593 flat angles P-C4'-P energy: -21.703 tors. eta vs tors. theta energy: -49.833 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: 4 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -551.867636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.867636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.195683 (E_RNA) where: Base-Base interactions energy: -403.835 where: short stacking energy: -152.986 Base-Backbone interact. energy: -0.207 local terms energy: -149.153609 where: bonds (distance) C4'-P energy: -29.202 bonds (distance) P-C4' energy: -26.782 flat angles C4'-P-C4' energy: -33.695 flat angles P-C4'-P energy: -18.218 tors. eta vs tors. theta energy: -41.258 Dist. restrs. and SS energy: 1.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -583.676215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.676215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.162721 (E_RNA) where: Base-Base interactions energy: -430.734 where: short stacking energy: -162.539 Base-Backbone interact. energy: -0.001 local terms energy: -153.427663 where: bonds (distance) C4'-P energy: -22.199 bonds (distance) P-C4' energy: -30.757 flat angles C4'-P-C4' energy: -29.980 flat angles P-C4'-P energy: -20.513 tors. eta vs tors. theta energy: -49.978 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: 2 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -538.320406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.320406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.988537 (E_RNA) where: Base-Base interactions energy: -410.373 where: short stacking energy: -154.340 Base-Backbone interact. energy: 2.946 local terms energy: -131.561869 where: bonds (distance) C4'-P energy: -23.324 bonds (distance) P-C4' energy: -26.229 flat angles C4'-P-C4' energy: -23.532 flat angles P-C4'-P energy: -18.721 tors. eta vs tors. theta energy: -39.755 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -535.400266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.400266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.014247 (E_RNA) where: Base-Base interactions energy: -406.190 where: short stacking energy: -154.425 Base-Backbone interact. energy: 0.791 local terms energy: -130.615650 where: bonds (distance) C4'-P energy: -24.283 bonds (distance) P-C4' energy: -16.529 flat angles C4'-P-C4' energy: -27.513 flat angles P-C4'-P energy: -18.998 tors. eta vs tors. theta energy: -43.292 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -508.959660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.959660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.436854 (E_RNA) where: Base-Base interactions energy: -383.752 where: short stacking energy: -138.528 Base-Backbone interact. energy: 4.559 local terms energy: -130.243173 where: bonds (distance) C4'-P energy: -15.842 bonds (distance) P-C4' energy: -21.512 flat angles C4'-P-C4' energy: -32.007 flat angles P-C4'-P energy: -23.381 tors. eta vs tors. theta energy: -37.501 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: 9, replica: 8 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -484.324114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.324114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.735002 (E_RNA) where: Base-Base interactions energy: -355.041 where: short stacking energy: -130.205 Base-Backbone interact. energy: -0.489 local terms energy: -130.204627 where: bonds (distance) C4'-P energy: -21.916 bonds (distance) P-C4' energy: -23.905 flat angles C4'-P-C4' energy: -27.693 flat angles P-C4'-P energy: -20.552 tors. eta vs tors. theta energy: -36.138 Dist. restrs. and SS energy: 1.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -470.192088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.192088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.419734 (E_RNA) where: Base-Base interactions energy: -342.631 where: short stacking energy: -122.995 Base-Backbone interact. energy: -0.198 local terms energy: -132.590064 where: bonds (distance) C4'-P energy: -22.274 bonds (distance) P-C4' energy: -20.865 flat angles C4'-P-C4' energy: -32.940 flat angles P-C4'-P energy: -18.100 tors. eta vs tors. theta energy: -38.411 Dist. restrs. and SS energy: 5.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -618.518685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.518685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.992490 (E_RNA) where: Base-Base interactions energy: -450.627 where: short stacking energy: -176.728 Base-Backbone interact. energy: -0.001 local terms energy: -168.364755 where: bonds (distance) C4'-P energy: -23.051 bonds (distance) P-C4' energy: -32.642 flat angles C4'-P-C4' energy: -32.349 flat angles P-C4'-P energy: -28.719 tors. eta vs tors. theta energy: -51.604 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -581.497920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.497920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.983199 (E_RNA) where: Base-Base interactions energy: -423.988 where: short stacking energy: -157.091 Base-Backbone interact. energy: -0.584 local terms energy: -157.410517 where: bonds (distance) C4'-P energy: -30.239 bonds (distance) P-C4' energy: -31.721 flat angles C4'-P-C4' energy: -30.122 flat angles P-C4'-P energy: -19.335 tors. eta vs tors. theta energy: -45.994 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: 3, replica: 4 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -556.662694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.662694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.360613 (E_RNA) where: Base-Base interactions energy: -407.618 where: short stacking energy: -153.471 Base-Backbone interact. energy: 0.495 local terms energy: -150.238049 where: bonds (distance) C4'-P energy: -27.134 bonds (distance) P-C4' energy: -26.991 flat angles C4'-P-C4' energy: -31.553 flat angles P-C4'-P energy: -24.961 tors. eta vs tors. theta energy: -39.599 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: 4, replica: 9 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -582.417753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.417753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.034919 (E_RNA) where: Base-Base interactions energy: -421.178 where: short stacking energy: -161.627 Base-Backbone interact. energy: -0.009 local terms energy: -161.848388 where: bonds (distance) C4'-P energy: -24.128 bonds (distance) P-C4' energy: -31.204 flat angles C4'-P-C4' energy: -35.117 flat angles P-C4'-P energy: -22.319 tors. eta vs tors. theta energy: -49.080 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: 5, replica: 7 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -582.433714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.433714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.660546 (E_RNA) where: Base-Base interactions energy: -423.502 where: short stacking energy: -165.060 Base-Backbone interact. energy: -0.001 local terms energy: -159.157131 where: bonds (distance) C4'-P energy: -22.669 bonds (distance) P-C4' energy: -29.204 flat angles C4'-P-C4' energy: -34.702 flat angles P-C4'-P energy: -23.983 tors. eta vs tors. theta energy: -48.598 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: 200 Temperature: 1.150000 Total energy: -530.054517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.054517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.018321 (E_RNA) where: Base-Base interactions energy: -395.506 where: short stacking energy: -146.556 Base-Backbone interact. energy: 1.324 local terms energy: -136.836550 where: bonds (distance) C4'-P energy: -22.885 bonds (distance) P-C4' energy: -24.618 flat angles C4'-P-C4' energy: -28.532 flat angles P-C4'-P energy: -23.043 tors. eta vs tors. theta energy: -37.759 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -531.286406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.286406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.793639 (E_RNA) where: Base-Base interactions energy: -388.457 where: short stacking energy: -142.831 Base-Backbone interact. energy: -0.023 local terms energy: -143.313612 where: bonds (distance) C4'-P energy: -20.993 bonds (distance) P-C4' energy: -30.018 flat angles C4'-P-C4' energy: -26.052 flat angles P-C4'-P energy: -22.267 tors. eta vs tors. theta energy: -43.984 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: 6 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -511.870148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.870148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.873208 (E_RNA) where: Base-Base interactions energy: -385.791 where: short stacking energy: -142.775 Base-Backbone interact. energy: -2.082 local terms energy: -125.000801 where: bonds (distance) C4'-P energy: -9.884 bonds (distance) P-C4' energy: -25.439 flat angles C4'-P-C4' energy: -34.947 flat angles P-C4'-P energy: -18.855 tors. eta vs tors. theta energy: -35.875 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -486.360749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.360749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.617147 (E_RNA) where: Base-Base interactions energy: -355.039 where: short stacking energy: -129.197 Base-Backbone interact. energy: -0.040 local terms energy: -132.538821 where: bonds (distance) C4'-P energy: -21.690 bonds (distance) P-C4' energy: -23.185 flat angles C4'-P-C4' energy: -30.435 flat angles P-C4'-P energy: -20.086 tors. eta vs tors. theta energy: -37.143 Dist. restrs. and SS energy: 1.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -499.330386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.330386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.040608 (E_RNA) where: Base-Base interactions energy: -365.828 where: short stacking energy: -132.920 Base-Backbone interact. energy: -0.618 local terms energy: -133.594599 where: bonds (distance) C4'-P energy: -24.563 bonds (distance) P-C4' energy: -27.571 flat angles C4'-P-C4' energy: -24.927 flat angles P-C4'-P energy: -18.550 tors. eta vs tors. theta energy: -37.984 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: 1, replica: 1 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -608.301329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.301329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.436694 (E_RNA) where: Base-Base interactions energy: -444.124 where: short stacking energy: -168.821 Base-Backbone interact. energy: -0.001 local terms energy: -164.312089 where: bonds (distance) C4'-P energy: -29.037 bonds (distance) P-C4' energy: -32.585 flat angles C4'-P-C4' energy: -28.439 flat angles P-C4'-P energy: -26.573 tors. eta vs tors. theta energy: -47.680 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: 4 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -554.956793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.956793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.578213 (E_RNA) where: Base-Base interactions energy: -410.838 where: short stacking energy: -155.990 Base-Backbone interact. energy: 0.018 local terms energy: -145.154792 where: bonds (distance) C4'-P energy: -26.837 bonds (distance) P-C4' energy: -31.203 flat angles C4'-P-C4' energy: -31.041 flat angles P-C4'-P energy: -16.524 tors. eta vs tors. theta energy: -39.549 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.396 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -575.587740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.587740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.852233 (E_RNA) where: Base-Base interactions energy: -419.540 where: short stacking energy: -156.508 Base-Backbone interact. energy: -1.063 local terms energy: -155.248865 where: bonds (distance) C4'-P energy: -24.486 bonds (distance) P-C4' energy: -31.596 flat angles C4'-P-C4' energy: -34.795 flat angles P-C4'-P energy: -17.659 tors. eta vs tors. theta energy: -46.713 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: 7 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -593.886501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.886501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.053374 (E_RNA) where: Base-Base interactions energy: -423.800 where: short stacking energy: -165.247 Base-Backbone interact. energy: -0.002 local terms energy: -170.251583 where: bonds (distance) C4'-P energy: -29.036 bonds (distance) P-C4' energy: -35.385 flat angles C4'-P-C4' energy: -31.881 flat angles P-C4'-P energy: -26.022 tors. eta vs tors. theta energy: -47.928 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: 9 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -576.631344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.631344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.994893 (E_RNA) where: Base-Base interactions energy: -428.765 where: short stacking energy: -170.727 Base-Backbone interact. energy: 1.468 local terms energy: -149.697880 where: bonds (distance) C4'-P energy: -22.100 bonds (distance) P-C4' energy: -27.673 flat angles C4'-P-C4' energy: -28.859 flat angles P-C4'-P energy: -21.770 tors. eta vs tors. theta energy: -49.296 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -534.060381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.060381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.336364 (E_RNA) where: Base-Base interactions energy: -396.916 where: short stacking energy: -151.415 Base-Backbone interact. energy: 1.027 local terms energy: -138.447895 where: bonds (distance) C4'-P energy: -23.206 bonds (distance) P-C4' energy: -30.333 flat angles C4'-P-C4' energy: -29.319 flat angles P-C4'-P energy: -12.321 tors. eta vs tors. theta energy: -43.270 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: 2 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -531.270880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.270880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.597822 (E_RNA) where: Base-Base interactions energy: -397.960 where: short stacking energy: -149.298 Base-Backbone interact. energy: 5.405 local terms energy: -139.042560 where: bonds (distance) C4'-P energy: -21.606 bonds (distance) P-C4' energy: -27.036 flat angles C4'-P-C4' energy: -28.892 flat angles P-C4'-P energy: -20.268 tors. eta vs tors. theta energy: -41.241 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: 8, replica: 8 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -512.579657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.579657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.050885 (E_RNA) where: Base-Base interactions energy: -375.241 where: short stacking energy: -139.495 Base-Backbone interact. energy: 1.685 local terms energy: -142.494679 where: bonds (distance) C4'-P energy: -23.026 bonds (distance) P-C4' energy: -30.237 flat angles C4'-P-C4' energy: -26.129 flat angles P-C4'-P energy: -23.443 tors. eta vs tors. theta energy: -39.659 Dist. restrs. and SS energy: 3.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -503.739108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.739108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.539301 (E_RNA) where: Base-Base interactions energy: -379.079 where: short stacking energy: -140.969 Base-Backbone interact. energy: 0.266 local terms energy: -125.726118 where: bonds (distance) C4'-P energy: -15.346 bonds (distance) P-C4' energy: -24.284 flat angles C4'-P-C4' energy: -29.402 flat angles P-C4'-P energy: -21.841 tors. eta vs tors. theta energy: -34.853 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: 10, replica: 3 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -486.090738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.090738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.757128 (E_RNA) where: Base-Base interactions energy: -359.392 where: short stacking energy: -124.262 Base-Backbone interact. energy: 1.036 local terms energy: -130.401009 where: bonds (distance) C4'-P energy: -20.651 bonds (distance) P-C4' energy: -24.247 flat angles C4'-P-C4' energy: -28.293 flat angles P-C4'-P energy: -18.272 tors. eta vs tors. theta energy: -38.938 Dist. restrs. and SS energy: 2.666 (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: 1 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -601.895993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.895993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.924955 (E_RNA) where: Base-Base interactions energy: -435.739 where: short stacking energy: -163.967 Base-Backbone interact. energy: -0.002 local terms energy: -166.184735 where: bonds (distance) C4'-P energy: -26.680 bonds (distance) P-C4' energy: -31.732 flat angles C4'-P-C4' energy: -30.735 flat angles P-C4'-P energy: -28.058 tors. eta vs tors. theta energy: -48.981 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: 4 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -559.874346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.874346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.390977 (E_RNA) where: Base-Base interactions energy: -411.897 where: short stacking energy: -150.751 Base-Backbone interact. energy: -0.206 local terms energy: -148.287971 where: bonds (distance) C4'-P energy: -28.995 bonds (distance) P-C4' energy: -33.106 flat angles C4'-P-C4' energy: -28.068 flat angles P-C4'-P energy: -20.914 tors. eta vs tors. theta energy: -37.205 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -599.050394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.050394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.163732 (E_RNA) where: Base-Base interactions energy: -440.458 where: short stacking energy: -168.164 Base-Backbone interact. energy: -0.041 local terms energy: -158.664507 where: bonds (distance) C4'-P energy: -28.769 bonds (distance) P-C4' energy: -23.397 flat angles C4'-P-C4' energy: -30.988 flat angles P-C4'-P energy: -25.709 tors. eta vs tors. theta energy: -49.801 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -562.737647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.737647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.874126 (E_RNA) where: Base-Base interactions energy: -412.750 where: short stacking energy: -152.833 Base-Backbone interact. energy: -0.680 local terms energy: -149.444116 where: bonds (distance) C4'-P energy: -29.686 bonds (distance) P-C4' energy: -27.948 flat angles C4'-P-C4' energy: -27.222 flat angles P-C4'-P energy: -20.799 tors. eta vs tors. theta energy: -43.789 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: 9 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -582.106568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.106568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.339188 (E_RNA) where: Base-Base interactions energy: -429.561 where: short stacking energy: -162.194 Base-Backbone interact. energy: -0.019 local terms energy: -152.759147 where: bonds (distance) C4'-P energy: -27.518 bonds (distance) P-C4' energy: -24.180 flat angles C4'-P-C4' energy: -29.439 flat angles P-C4'-P energy: -24.365 tors. eta vs tors. theta energy: -47.257 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: 10 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -527.287753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.287753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.121605 (E_RNA) where: Base-Base interactions energy: -396.069 where: short stacking energy: -148.652 Base-Backbone interact. energy: -0.531 local terms energy: -131.521631 where: bonds (distance) C4'-P energy: -26.877 bonds (distance) P-C4' energy: -28.786 flat angles C4'-P-C4' energy: -22.341 flat angles P-C4'-P energy: -13.708 tors. eta vs tors. theta energy: -39.809 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: 7, replica: 2 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -526.144362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.144362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.426182 (E_RNA) where: Base-Base interactions energy: -386.588 where: short stacking energy: -144.417 Base-Backbone interact. energy: -0.102 local terms energy: -139.902507 where: bonds (distance) C4'-P energy: -22.278 bonds (distance) P-C4' energy: -24.460 flat angles C4'-P-C4' energy: -29.576 flat angles P-C4'-P energy: -19.241 tors. eta vs tors. theta energy: -44.348 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -500.389488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.389488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.450239 (E_RNA) where: Base-Base interactions energy: -371.897 where: short stacking energy: -147.901 Base-Backbone interact. energy: 5.421 local terms energy: -135.974946 where: bonds (distance) C4'-P energy: -21.644 bonds (distance) P-C4' energy: -23.851 flat angles C4'-P-C4' energy: -32.639 flat angles P-C4'-P energy: -20.138 tors. eta vs tors. theta energy: -37.704 Dist. restrs. and SS energy: 2.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -496.445280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.445280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.268479 (E_RNA) where: Base-Base interactions energy: -358.679 where: short stacking energy: -129.843 Base-Backbone interact. energy: -1.264 local terms energy: -137.324979 where: bonds (distance) C4'-P energy: -25.366 bonds (distance) P-C4' energy: -28.953 flat angles C4'-P-C4' energy: -28.471 flat angles P-C4'-P energy: -17.814 tors. eta vs tors. theta energy: -36.721 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -489.646470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.646470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.503768 (E_RNA) where: Base-Base interactions energy: -356.755 where: short stacking energy: -126.143 Base-Backbone interact. energy: -0.775 local terms energy: -132.973760 where: bonds (distance) C4'-P energy: -24.572 bonds (distance) P-C4' energy: -21.920 flat angles C4'-P-C4' energy: -26.606 flat angles P-C4'-P energy: -21.565 tors. eta vs tors. theta energy: -38.311 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -601.003589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.003589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.050309 (E_RNA) where: Base-Base interactions energy: -440.023 where: short stacking energy: -167.848 Base-Backbone interact. energy: -0.001 local terms energy: -161.025896 where: bonds (distance) C4'-P energy: -30.268 bonds (distance) P-C4' energy: -24.008 flat angles C4'-P-C4' energy: -33.506 flat angles P-C4'-P energy: -22.799 tors. eta vs tors. theta energy: -50.446 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -603.106680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.106680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.265900 (E_RNA) where: Base-Base interactions energy: -437.703 where: short stacking energy: -172.254 Base-Backbone interact. energy: -0.017 local terms energy: -165.546571 where: bonds (distance) C4'-P energy: -25.369 bonds (distance) P-C4' energy: -32.725 flat angles C4'-P-C4' energy: -33.527 flat angles P-C4'-P energy: -22.847 tors. eta vs tors. theta energy: -51.078 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -567.547361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.547361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.123081 (E_RNA) where: Base-Base interactions energy: -412.846 where: short stacking energy: -157.197 Base-Backbone interact. energy: -0.355 local terms energy: -155.922009 where: bonds (distance) C4'-P energy: -31.637 bonds (distance) P-C4' energy: -27.078 flat angles C4'-P-C4' energy: -33.291 flat angles P-C4'-P energy: -22.698 tors. eta vs tors. theta energy: -41.217 Dist. restrs. and SS energy: 1.576 (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: 9 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -593.113259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.113259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.246025 (E_RNA) where: Base-Base interactions energy: -435.583 where: short stacking energy: -173.006 Base-Backbone interact. energy: -0.001 local terms energy: -157.662347 where: bonds (distance) C4'-P energy: -26.287 bonds (distance) P-C4' energy: -30.116 flat angles C4'-P-C4' energy: -31.946 flat angles P-C4'-P energy: -20.859 tors. eta vs tors. theta energy: -48.454 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -559.201886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.201886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.940660 (E_RNA) where: Base-Base interactions energy: -419.967 where: short stacking energy: -156.239 Base-Backbone interact. energy: -0.037 local terms energy: -139.936557 where: bonds (distance) C4'-P energy: -26.762 bonds (distance) P-C4' energy: -27.785 flat angles C4'-P-C4' energy: -21.313 flat angles P-C4'-P energy: -19.939 tors. eta vs tors. theta energy: -44.137 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -536.615132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.615132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.780834 (E_RNA) where: Base-Base interactions energy: -397.996 where: short stacking energy: -149.541 Base-Backbone interact. energy: -0.163 local terms energy: -138.621374 where: bonds (distance) C4'-P energy: -19.056 bonds (distance) P-C4' energy: -25.859 flat angles C4'-P-C4' energy: -29.007 flat angles P-C4'-P energy: -22.195 tors. eta vs tors. theta energy: -42.504 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -523.149471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.149471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.607603 (E_RNA) where: Base-Base interactions energy: -391.026 where: short stacking energy: -152.400 Base-Backbone interact. energy: -0.222 local terms energy: -132.359258 where: bonds (distance) C4'-P energy: -24.685 bonds (distance) P-C4' energy: -24.820 flat angles C4'-P-C4' energy: -27.401 flat angles P-C4'-P energy: -14.036 tors. eta vs tors. theta energy: -41.416 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -496.690964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.690964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.840958 (E_RNA) where: Base-Base interactions energy: -377.886 where: short stacking energy: -133.296 Base-Backbone interact. energy: 0.058 local terms energy: -120.012483 where: bonds (distance) C4'-P energy: -21.373 bonds (distance) P-C4' energy: -21.652 flat angles C4'-P-C4' energy: -23.430 flat angles P-C4'-P energy: -14.314 tors. eta vs tors. theta energy: -39.243 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: 9, replica: 8 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -486.000896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.000896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.728358 (E_RNA) where: Base-Base interactions energy: -359.916 where: short stacking energy: -134.118 Base-Backbone interact. energy: -0.261 local terms energy: -128.551396 where: bonds (distance) C4'-P energy: -11.380 bonds (distance) P-C4' energy: -28.478 flat angles C4'-P-C4' energy: -30.723 flat angles P-C4'-P energy: -20.741 tors. eta vs tors. theta energy: -37.230 Dist. restrs. and SS energy: 2.727 (S_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: 203 Temperature: 1.350000 Total energy: -497.214437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.214437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.516094 (E_RNA) where: Base-Base interactions energy: -367.337 where: short stacking energy: -132.372 Base-Backbone interact. energy: -0.703 local terms energy: -131.476327 where: bonds (distance) C4'-P energy: -14.848 bonds (distance) P-C4' energy: -30.685 flat angles C4'-P-C4' energy: -24.695 flat angles P-C4'-P energy: -22.377 tors. eta vs tors. theta energy: -38.871 Dist. restrs. and SS energy: 2.302 (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: 7 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -603.900943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.900943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.034168 (E_RNA) where: Base-Base interactions energy: -450.088 where: short stacking energy: -170.314 Base-Backbone interact. energy: -0.001 local terms energy: -153.945597 where: bonds (distance) C4'-P energy: -24.290 bonds (distance) P-C4' energy: -26.064 flat angles C4'-P-C4' energy: -32.144 flat angles P-C4'-P energy: -20.575 tors. eta vs tors. theta energy: -50.872 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: 1 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -598.722502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.722502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.117417 (E_RNA) where: Base-Base interactions energy: -436.844 where: short stacking energy: -166.638 Base-Backbone interact. energy: -0.002 local terms energy: -162.272118 where: bonds (distance) C4'-P energy: -26.578 bonds (distance) P-C4' energy: -24.583 flat angles C4'-P-C4' energy: -33.724 flat angles P-C4'-P energy: -26.653 tors. eta vs tors. theta energy: -50.734 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -595.264392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.264392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.374242 (E_RNA) where: Base-Base interactions energy: -436.787 where: short stacking energy: -170.549 Base-Backbone interact. energy: -0.157 local terms energy: -158.430275 where: bonds (distance) C4'-P energy: -24.562 bonds (distance) P-C4' energy: -26.996 flat angles C4'-P-C4' energy: -31.663 flat angles P-C4'-P energy: -26.806 tors. eta vs tors. theta energy: -48.403 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: 4 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -546.844280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.844280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.598029 (E_RNA) where: Base-Base interactions energy: -398.223 where: short stacking energy: -145.393 Base-Backbone interact. energy: 0.011 local terms energy: -149.386241 where: bonds (distance) C4'-P energy: -32.414 bonds (distance) P-C4' energy: -25.738 flat angles C4'-P-C4' energy: -29.840 flat angles P-C4'-P energy: -20.219 tors. eta vs tors. theta energy: -41.177 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -558.335651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.335651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.672249 (E_RNA) where: Base-Base interactions energy: -411.196 where: short stacking energy: -156.956 Base-Backbone interact. energy: -0.310 local terms energy: -147.166729 where: bonds (distance) C4'-P energy: -26.748 bonds (distance) P-C4' energy: -23.256 flat angles C4'-P-C4' energy: -30.414 flat angles P-C4'-P energy: -20.780 tors. eta vs tors. theta energy: -45.969 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: 2 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -531.645650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.645650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.488194 (E_RNA) where: Base-Base interactions energy: -393.644 where: short stacking energy: -141.890 Base-Backbone interact. energy: 1.509 local terms energy: -140.546864 where: bonds (distance) C4'-P energy: -24.623 bonds (distance) P-C4' energy: -19.786 flat angles C4'-P-C4' energy: -31.116 flat angles P-C4'-P energy: -22.346 tors. eta vs tors. theta energy: -42.675 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -526.253680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.253680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.571038 (E_RNA) where: Base-Base interactions energy: -396.928 where: short stacking energy: -148.615 Base-Backbone interact. energy: -0.469 local terms energy: -129.174250 where: bonds (distance) C4'-P energy: -21.953 bonds (distance) P-C4' energy: -17.815 flat angles C4'-P-C4' energy: -28.421 flat angles P-C4'-P energy: -20.504 tors. eta vs tors. theta energy: -40.482 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -494.972101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.972101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.209530 (E_RNA) where: Base-Base interactions energy: -368.145 where: short stacking energy: -135.058 Base-Backbone interact. energy: 0.596 local terms energy: -130.660059 where: bonds (distance) C4'-P energy: -25.497 bonds (distance) P-C4' energy: -22.524 flat angles C4'-P-C4' energy: -28.919 flat angles P-C4'-P energy: -11.936 tors. eta vs tors. theta energy: -41.785 Dist. restrs. and SS energy: 3.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -488.533040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.533040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.341610 (E_RNA) where: Base-Base interactions energy: -370.552 where: short stacking energy: -139.593 Base-Backbone interact. energy: -0.255 local terms energy: -123.535247 where: bonds (distance) C4'-P energy: -17.260 bonds (distance) P-C4' energy: -18.466 flat angles C4'-P-C4' energy: -26.348 flat angles P-C4'-P energy: -19.897 tors. eta vs tors. theta energy: -41.565 Dist. restrs. and SS energy: 5.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -470.013026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.013026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.124754 (E_RNA) where: Base-Base interactions energy: -368.864 where: short stacking energy: -140.248 Base-Backbone interact. energy: -0.027 local terms energy: -103.233082 where: bonds (distance) C4'-P energy: -17.442 bonds (distance) P-C4' energy: -22.235 flat angles C4'-P-C4' energy: -14.057 flat angles P-C4'-P energy: -13.308 tors. eta vs tors. theta energy: -36.191 Dist. restrs. and SS energy: 2.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -607.181713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.181713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.710173 (E_RNA) where: Base-Base interactions energy: -436.618 where: short stacking energy: -169.358 Base-Backbone interact. energy: -0.013 local terms energy: -171.079202 where: bonds (distance) C4'-P energy: -31.192 bonds (distance) P-C4' energy: -31.932 flat angles C4'-P-C4' energy: -32.905 flat angles P-C4'-P energy: -24.055 tors. eta vs tors. theta energy: -50.995 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -598.228196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.228196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.459746 (E_RNA) where: Base-Base interactions energy: -436.667 where: short stacking energy: -169.466 Base-Backbone interact. energy: -0.001 local terms energy: -161.791792 where: bonds (distance) C4'-P energy: -26.397 bonds (distance) P-C4' energy: -25.777 flat angles C4'-P-C4' energy: -32.352 flat angles P-C4'-P energy: -26.850 tors. eta vs tors. theta energy: -50.415 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -589.309770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.309770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.459318 (E_RNA) where: Base-Base interactions energy: -428.971 where: short stacking energy: -165.174 Base-Backbone interact. energy: -0.012 local terms energy: -160.476350 where: bonds (distance) C4'-P energy: -27.979 bonds (distance) P-C4' energy: -25.296 flat angles C4'-P-C4' energy: -35.300 flat angles P-C4'-P energy: -20.387 tors. eta vs tors. theta energy: -51.514 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: 4, replica: 5 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -568.648394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.648394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.189465 (E_RNA) where: Base-Base interactions energy: -408.187 where: short stacking energy: -150.731 Base-Backbone interact. energy: -0.670 local terms energy: -160.332345 where: bonds (distance) C4'-P energy: -28.210 bonds (distance) P-C4' energy: -33.348 flat angles C4'-P-C4' energy: -32.429 flat angles P-C4'-P energy: -20.229 tors. eta vs tors. theta energy: -46.116 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: 4 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -545.826884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.826884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.136650 (E_RNA) where: Base-Base interactions energy: -412.412 where: short stacking energy: -158.422 Base-Backbone interact. energy: 2.402 local terms energy: -136.126975 where: bonds (distance) C4'-P energy: -25.208 bonds (distance) P-C4' energy: -22.605 flat angles C4'-P-C4' energy: -31.531 flat angles P-C4'-P energy: -13.395 tors. eta vs tors. theta energy: -43.389 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -523.725409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.725409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.949264 (E_RNA) where: Base-Base interactions energy: -397.519 where: short stacking energy: -148.363 Base-Backbone interact. energy: -0.025 local terms energy: -126.405256 where: bonds (distance) C4'-P energy: -18.894 bonds (distance) P-C4' energy: -22.307 flat angles C4'-P-C4' energy: -29.631 flat angles P-C4'-P energy: -17.045 tors. eta vs tors. theta energy: -38.529 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: 7, replica: 2 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -527.524502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.524502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.751062 (E_RNA) where: Base-Base interactions energy: -379.265 where: short stacking energy: -143.523 Base-Backbone interact. energy: -0.330 local terms energy: -148.209344 where: bonds (distance) C4'-P energy: -22.728 bonds (distance) P-C4' energy: -28.812 flat angles C4'-P-C4' energy: -31.466 flat angles P-C4'-P energy: -21.728 tors. eta vs tors. theta energy: -43.476 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -512.985127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.985127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.438899 (E_RNA) where: Base-Base interactions energy: -399.016 where: short stacking energy: -139.640 Base-Backbone interact. energy: 1.826 local terms energy: -119.248719 where: bonds (distance) C4'-P energy: -25.660 bonds (distance) P-C4' energy: -16.301 flat angles C4'-P-C4' energy: -23.823 flat angles P-C4'-P energy: -16.286 tors. eta vs tors. theta energy: -37.179 Dist. restrs. and SS energy: 3.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -488.892755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.892755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.576451 (E_RNA) where: Base-Base interactions energy: -357.538 where: short stacking energy: -124.824 Base-Backbone interact. energy: 0.373 local terms energy: -133.411391 where: bonds (distance) C4'-P energy: -29.777 bonds (distance) P-C4' energy: -24.941 flat angles C4'-P-C4' energy: -23.910 flat angles P-C4'-P energy: -21.621 tors. eta vs tors. theta energy: -33.161 Dist. restrs. and SS energy: 1.684 (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: 8 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -485.556540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.556540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.103388 (E_RNA) where: Base-Base interactions energy: -344.740 where: short stacking energy: -125.728 Base-Backbone interact. energy: 0.025 local terms energy: -142.388204 where: bonds (distance) C4'-P energy: -23.331 bonds (distance) P-C4' energy: -29.834 flat angles C4'-P-C4' energy: -27.144 flat angles P-C4'-P energy: -20.902 tors. eta vs tors. theta energy: -41.178 Dist. restrs. and SS energy: 1.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -613.161864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.161864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.280453 (E_RNA) where: Base-Base interactions energy: -445.433 where: short stacking energy: -171.955 Base-Backbone interact. energy: -0.043 local terms energy: -167.803981 where: bonds (distance) C4'-P energy: -28.081 bonds (distance) P-C4' energy: -32.499 flat angles C4'-P-C4' energy: -33.382 flat angles P-C4'-P energy: -24.059 tors. eta vs tors. theta energy: -49.784 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -602.758796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.758796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.252068 (E_RNA) where: Base-Base interactions energy: -443.125 where: short stacking energy: -171.696 Base-Backbone interact. energy: -0.006 local terms energy: -160.121696 where: bonds (distance) C4'-P energy: -27.347 bonds (distance) P-C4' energy: -24.340 flat angles C4'-P-C4' energy: -31.170 flat angles P-C4'-P energy: -24.452 tors. eta vs tors. theta energy: -52.814 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: 3, replica: 1 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -596.795342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.795342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.970006 (E_RNA) where: Base-Base interactions energy: -440.350 where: short stacking energy: -170.492 Base-Backbone interact. energy: -0.021 local terms energy: -156.599023 where: bonds (distance) C4'-P energy: -23.256 bonds (distance) P-C4' energy: -27.662 flat angles C4'-P-C4' energy: -33.644 flat angles P-C4'-P energy: -24.983 tors. eta vs tors. theta energy: -47.053 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -567.014038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.014038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.495672 (E_RNA) where: Base-Base interactions energy: -416.627 where: short stacking energy: -159.266 Base-Backbone interact. energy: -0.236 local terms energy: -150.632551 where: bonds (distance) C4'-P energy: -24.277 bonds (distance) P-C4' energy: -25.774 flat angles C4'-P-C4' energy: -33.343 flat angles P-C4'-P energy: -22.992 tors. eta vs tors. theta energy: -44.246 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -539.450620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.450620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.568806 (E_RNA) where: Base-Base interactions energy: -407.068 where: short stacking energy: -149.925 Base-Backbone interact. energy: 0.860 local terms energy: -133.361043 where: bonds (distance) C4'-P energy: -19.683 bonds (distance) P-C4' energy: -26.885 flat angles C4'-P-C4' energy: -23.671 flat angles P-C4'-P energy: -20.146 tors. eta vs tors. theta energy: -42.977 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: 206 Temperature: 1.150000 Total energy: -548.223690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.223690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.082141 (E_RNA) where: Base-Base interactions energy: -398.618 where: short stacking energy: -148.631 Base-Backbone interact. energy: 0.095 local terms energy: -150.559396 where: bonds (distance) C4'-P energy: -28.363 bonds (distance) P-C4' energy: -26.874 flat angles C4'-P-C4' energy: -35.064 flat angles P-C4'-P energy: -18.485 tors. eta vs tors. theta energy: -41.773 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -524.602117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.602117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.365877 (E_RNA) where: Base-Base interactions energy: -386.621 where: short stacking energy: -136.124 Base-Backbone interact. energy: -1.101 local terms energy: -139.552306 where: bonds (distance) C4'-P energy: -26.304 bonds (distance) P-C4' energy: -26.544 flat angles C4'-P-C4' energy: -25.616 flat angles P-C4'-P energy: -20.783 tors. eta vs tors. theta energy: -40.306 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.909 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -506.547311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.547311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.469997 (E_RNA) where: Base-Base interactions energy: -376.013 where: short stacking energy: -132.602 Base-Backbone interact. energy: 2.632 local terms energy: -134.088987 where: bonds (distance) C4'-P energy: -26.101 bonds (distance) P-C4' energy: -26.689 flat angles C4'-P-C4' energy: -26.992 flat angles P-C4'-P energy: -17.699 tors. eta vs tors. theta energy: -36.607 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -501.143368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.143368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.766743 (E_RNA) where: Base-Base interactions energy: -380.248 where: short stacking energy: -139.542 Base-Backbone interact. energy: 0.422 local terms energy: -132.482005 where: bonds (distance) C4'-P energy: -22.676 bonds (distance) P-C4' energy: -24.014 flat angles C4'-P-C4' energy: -23.798 flat angles P-C4'-P energy: -23.319 tors. eta vs tors. theta energy: -38.674 Dist. restrs. and SS energy: 6.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.542 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -488.529529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.529529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.154266 (E_RNA) where: Base-Base interactions energy: -360.193 where: short stacking energy: -132.934 Base-Backbone interact. energy: 2.885 local terms energy: -134.846888 where: bonds (distance) C4'-P energy: -25.648 bonds (distance) P-C4' energy: -23.958 flat angles C4'-P-C4' energy: -26.746 flat angles P-C4'-P energy: -22.258 tors. eta vs tors. theta energy: -36.237 Dist. restrs. and SS energy: 3.625 (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: 9 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -611.799662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.799662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.197097 (E_RNA) where: Base-Base interactions energy: -442.073 where: short stacking energy: -173.215 Base-Backbone interact. energy: -0.011 local terms energy: -170.113023 where: bonds (distance) C4'-P energy: -27.750 bonds (distance) P-C4' energy: -33.983 flat angles C4'-P-C4' energy: -34.595 flat angles P-C4'-P energy: -22.222 tors. eta vs tors. theta energy: -51.563 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -603.118268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.118268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.879849 (E_RNA) where: Base-Base interactions energy: -442.657 where: short stacking energy: -172.106 Base-Backbone interact. energy: -0.000 local terms energy: -161.222010 where: bonds (distance) C4'-P energy: -22.013 bonds (distance) P-C4' energy: -29.031 flat angles C4'-P-C4' energy: -32.342 flat angles P-C4'-P energy: -27.019 tors. eta vs tors. theta energy: -50.818 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -592.687336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.687336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.823063 (E_RNA) where: Base-Base interactions energy: -429.656 where: short stacking energy: -167.931 Base-Backbone interact. energy: -0.003 local terms energy: -163.164366 where: bonds (distance) C4'-P energy: -27.279 bonds (distance) P-C4' energy: -28.447 flat angles C4'-P-C4' energy: -29.537 flat angles P-C4'-P energy: -26.425 tors. eta vs tors. theta energy: -51.477 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -569.950332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.950332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.299154 (E_RNA) where: Base-Base interactions energy: -426.345 where: short stacking energy: -162.928 Base-Backbone interact. energy: -0.270 local terms energy: -143.684333 where: bonds (distance) C4'-P energy: -22.290 bonds (distance) P-C4' energy: -27.414 flat angles C4'-P-C4' energy: -31.792 flat angles P-C4'-P energy: -17.170 tors. eta vs tors. theta energy: -45.018 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: 5, replica: 10 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -551.515183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.515183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.403637 (E_RNA) where: Base-Base interactions energy: -404.070 where: short stacking energy: -153.777 Base-Backbone interact. energy: -0.082 local terms energy: -148.252013 where: bonds (distance) C4'-P energy: -29.931 bonds (distance) P-C4' energy: -30.827 flat angles C4'-P-C4' energy: -26.864 flat angles P-C4'-P energy: -16.685 tors. eta vs tors. theta energy: -43.946 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -542.041466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.041466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.518333 (E_RNA) where: Base-Base interactions energy: -408.340 where: short stacking energy: -154.633 Base-Backbone interact. energy: -0.589 local terms energy: -134.901944 where: bonds (distance) C4'-P energy: -26.306 bonds (distance) P-C4' energy: -26.233 flat angles C4'-P-C4' energy: -22.873 flat angles P-C4'-P energy: -16.917 tors. eta vs tors. theta energy: -42.572 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.313 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -537.196954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.196954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.007137 (E_RNA) where: Base-Base interactions energy: -405.982 where: short stacking energy: -150.102 Base-Backbone interact. energy: -0.559 local terms energy: -131.466242 where: bonds (distance) C4'-P energy: -20.051 bonds (distance) P-C4' energy: -26.501 flat angles C4'-P-C4' energy: -27.423 flat angles P-C4'-P energy: -20.183 tors. eta vs tors. theta energy: -37.307 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: 8, replica: 8 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -521.161807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.161807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.522378 (E_RNA) where: Base-Base interactions energy: -385.858 where: short stacking energy: -133.445 Base-Backbone interact. energy: 0.282 local terms energy: -137.417663 where: bonds (distance) C4'-P energy: -16.853 bonds (distance) P-C4' energy: -32.976 flat angles C4'-P-C4' energy: -24.998 flat angles P-C4'-P energy: -23.616 tors. eta vs tors. theta energy: -38.974 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.471 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -506.577648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.577648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.987882 (E_RNA) where: Base-Base interactions energy: -383.904 where: short stacking energy: -144.998 Base-Backbone interact. energy: -0.317 local terms energy: -126.766591 where: bonds (distance) C4'-P energy: -17.221 bonds (distance) P-C4' energy: -21.292 flat angles C4'-P-C4' energy: -28.042 flat angles P-C4'-P energy: -18.872 tors. eta vs tors. theta energy: -41.339 Dist. restrs. and SS energy: 4.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -479.348377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.348377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.528903 (E_RNA) where: Base-Base interactions energy: -365.902 where: short stacking energy: -135.956 Base-Backbone interact. energy: -0.064 local terms energy: -115.563307 where: bonds (distance) C4'-P energy: -19.442 bonds (distance) P-C4' energy: -18.389 flat angles C4'-P-C4' energy: -25.564 flat angles P-C4'-P energy: -15.435 tors. eta vs tors. theta energy: -36.733 Dist. restrs. and SS energy: 2.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -608.931730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.931730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.049388 (E_RNA) where: Base-Base interactions energy: -440.410 where: short stacking energy: -167.576 Base-Backbone interact. energy: -0.001 local terms energy: -168.638891 where: bonds (distance) C4'-P energy: -25.795 bonds (distance) P-C4' energy: -25.666 flat angles C4'-P-C4' energy: -33.517 flat angles P-C4'-P energy: -32.255 tors. eta vs tors. theta energy: -51.407 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -593.228224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.228224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.342945 (E_RNA) where: Base-Base interactions energy: -447.998 where: short stacking energy: -174.077 Base-Backbone interact. energy: -0.011 local terms energy: -147.001507 where: bonds (distance) C4'-P energy: -18.059 bonds (distance) P-C4' energy: -26.816 flat angles C4'-P-C4' energy: -29.698 flat angles P-C4'-P energy: -21.707 tors. eta vs tors. theta energy: -50.722 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.668 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -586.090827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.090827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.397502 (E_RNA) where: Base-Base interactions energy: -434.851 where: short stacking energy: -167.648 Base-Backbone interact. energy: -0.291 local terms energy: -151.255541 where: bonds (distance) C4'-P energy: -21.770 bonds (distance) P-C4' energy: -27.758 flat angles C4'-P-C4' energy: -28.838 flat angles P-C4'-P energy: -23.100 tors. eta vs tors. theta energy: -49.790 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: 5 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -567.353900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.353900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.468364 (E_RNA) where: Base-Base interactions energy: -418.387 where: short stacking energy: -159.480 Base-Backbone interact. energy: -0.394 local terms energy: -148.687850 where: bonds (distance) C4'-P energy: -28.057 bonds (distance) P-C4' energy: -26.207 flat angles C4'-P-C4' energy: -27.057 flat angles P-C4'-P energy: -22.032 tors. eta vs tors. theta energy: -45.336 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -546.803975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.803975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.999924 (E_RNA) where: Base-Base interactions energy: -404.143 where: short stacking energy: -153.968 Base-Backbone interact. energy: -0.398 local terms energy: -147.627621 where: bonds (distance) C4'-P energy: -22.785 bonds (distance) P-C4' energy: -34.959 flat angles C4'-P-C4' energy: -29.734 flat angles P-C4'-P energy: -18.132 tors. eta vs tors. theta energy: -42.017 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.169 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -534.936719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.936719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.425579 (E_RNA) where: Base-Base interactions energy: -398.392 where: short stacking energy: -148.876 Base-Backbone interact. energy: 1.675 local terms energy: -138.708697 where: bonds (distance) C4'-P energy: -19.277 bonds (distance) P-C4' energy: -32.261 flat angles C4'-P-C4' energy: -22.728 flat angles P-C4'-P energy: -22.285 tors. eta vs tors. theta energy: -42.157 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -551.636081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.636081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.749155 (E_RNA) where: Base-Base interactions energy: -408.343 where: short stacking energy: -155.211 Base-Backbone interact. energy: -0.324 local terms energy: -144.116812 where: bonds (distance) C4'-P energy: -22.052 bonds (distance) P-C4' energy: -25.747 flat angles C4'-P-C4' energy: -33.418 flat angles P-C4'-P energy: -24.015 tors. eta vs tors. theta energy: -38.884 Dist. restrs. and SS energy: 1.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -508.306935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.306935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.148287 (E_RNA) where: Base-Base interactions energy: -379.321 where: short stacking energy: -145.833 Base-Backbone interact. energy: 1.265 local terms energy: -137.402686 where: bonds (distance) C4'-P energy: -28.998 bonds (distance) P-C4' energy: -30.640 flat angles C4'-P-C4' energy: -22.043 flat angles P-C4'-P energy: -18.417 tors. eta vs tors. theta energy: -37.304 Dist. restrs. and SS energy: 5.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.310 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -503.769861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.769861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.713380 (E_RNA) where: Base-Base interactions energy: -379.431 where: short stacking energy: -135.837 Base-Backbone interact. energy: 3.014 local terms energy: -128.295961 where: bonds (distance) C4'-P energy: -17.204 bonds (distance) P-C4' energy: -26.304 flat angles C4'-P-C4' energy: -28.593 flat angles P-C4'-P energy: -16.136 tors. eta vs tors. theta energy: -40.058 Dist. restrs. and SS energy: 0.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -459.549166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.549166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.475510 (E_RNA) where: Base-Base interactions energy: -349.411 where: short stacking energy: -124.834 Base-Backbone interact. energy: 0.884 local terms energy: -114.947985 where: bonds (distance) C4'-P energy: -19.611 bonds (distance) P-C4' energy: -17.518 flat angles C4'-P-C4' energy: -27.766 flat angles P-C4'-P energy: -15.905 tors. eta vs tors. theta energy: -34.148 Dist. restrs. and SS energy: 3.926 (S_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: 209 Temperature: 0.900000 Total energy: -616.055451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.055451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.228004 (E_RNA) where: Base-Base interactions energy: -441.993 where: short stacking energy: -173.752 Base-Backbone interact. energy: -0.001 local terms energy: -174.234397 where: bonds (distance) C4'-P energy: -29.077 bonds (distance) P-C4' energy: -29.382 flat angles C4'-P-C4' energy: -35.288 flat angles P-C4'-P energy: -28.807 tors. eta vs tors. theta energy: -51.680 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: 9 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -595.232581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.232581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.370993 (E_RNA) where: Base-Base interactions energy: -435.887 where: short stacking energy: -169.972 Base-Backbone interact. energy: -0.041 local terms energy: -159.630447 where: bonds (distance) C4'-P energy: -26.015 bonds (distance) P-C4' energy: -29.469 flat angles C4'-P-C4' energy: -33.519 flat angles P-C4'-P energy: -23.472 tors. eta vs tors. theta energy: -47.156 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -589.212935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.212935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.433508 (E_RNA) where: Base-Base interactions energy: -438.939 where: short stacking energy: -170.196 Base-Backbone interact. energy: -0.122 local terms energy: -150.455496 where: bonds (distance) C4'-P energy: -23.932 bonds (distance) P-C4' energy: -25.096 flat angles C4'-P-C4' energy: -29.680 flat angles P-C4'-P energy: -22.152 tors. eta vs tors. theta energy: -49.596 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -553.020330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.020330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.234199 (E_RNA) where: Base-Base interactions energy: -410.711 where: short stacking energy: -155.646 Base-Backbone interact. energy: 1.995 local terms energy: -144.518537 where: bonds (distance) C4'-P energy: -18.701 bonds (distance) P-C4' energy: -29.153 flat angles C4'-P-C4' energy: -29.448 flat angles P-C4'-P energy: -25.006 tors. eta vs tors. theta energy: -42.210 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: 5 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -554.985221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.985221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.099894 (E_RNA) where: Base-Base interactions energy: -413.310 where: short stacking energy: -152.892 Base-Backbone interact. energy: -0.204 local terms energy: -141.585845 where: bonds (distance) C4'-P energy: -25.555 bonds (distance) P-C4' energy: -29.643 flat angles C4'-P-C4' energy: -23.997 flat angles P-C4'-P energy: -17.723 tors. eta vs tors. theta energy: -44.667 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: 6, replica: 10 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -546.616585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.616585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.195247 (E_RNA) where: Base-Base interactions energy: -399.464 where: short stacking energy: -145.938 Base-Backbone interact. energy: 1.047 local terms energy: -148.778542 where: bonds (distance) C4'-P energy: -22.323 bonds (distance) P-C4' energy: -27.646 flat angles C4'-P-C4' energy: -35.442 flat angles P-C4'-P energy: -20.694 tors. eta vs tors. theta energy: -42.674 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: 7, replica: 4 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -549.596866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.596866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.781344 (E_RNA) where: Base-Base interactions energy: -404.297 where: short stacking energy: -143.125 Base-Backbone interact. energy: -0.768 local terms energy: -144.898226 where: bonds (distance) C4'-P energy: -24.935 bonds (distance) P-C4' energy: -31.182 flat angles C4'-P-C4' energy: -28.544 flat angles P-C4'-P energy: -18.551 tors. eta vs tors. theta energy: -41.686 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.182 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -510.933880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.933880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.485652 (E_RNA) where: Base-Base interactions energy: -381.282 where: short stacking energy: -143.573 Base-Backbone interact. energy: -0.609 local terms energy: -129.595222 where: bonds (distance) C4'-P energy: -24.214 bonds (distance) P-C4' energy: -16.955 flat angles C4'-P-C4' energy: -29.264 flat angles P-C4'-P energy: -19.231 tors. eta vs tors. theta energy: -39.930 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: 9, replica: 8 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -496.457921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.457921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.737745 (E_RNA) where: Base-Base interactions energy: -363.162 where: short stacking energy: -124.771 Base-Backbone interact. energy: 2.003 local terms energy: -137.678041 where: bonds (distance) C4'-P energy: -19.980 bonds (distance) P-C4' energy: -28.548 flat angles C4'-P-C4' energy: -29.509 flat angles P-C4'-P energy: -19.441 tors. eta vs tors. theta energy: -40.199 Dist. restrs. and SS energy: 2.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -462.738729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.738729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.844981 (E_RNA) where: Base-Base interactions energy: -342.835 where: short stacking energy: -129.351 Base-Backbone interact. energy: 0.748 local terms energy: -124.757727 where: bonds (distance) C4'-P energy: -22.566 bonds (distance) P-C4' energy: -23.098 flat angles C4'-P-C4' energy: -26.763 flat angles P-C4'-P energy: -15.473 tors. eta vs tors. theta energy: -36.859 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: 210 Temperature: 0.900000 Total energy: -599.549948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.549948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.761253 (E_RNA) where: Base-Base interactions energy: -441.442 where: short stacking energy: -173.215 Base-Backbone interact. energy: -0.001 local terms energy: -159.749724 where: bonds (distance) C4'-P energy: -28.528 bonds (distance) P-C4' energy: -31.862 flat angles C4'-P-C4' energy: -29.599 flat angles P-C4'-P energy: -22.702 tors. eta vs tors. theta energy: -47.058 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.431 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -609.667299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.667299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.022678 (E_RNA) where: Base-Base interactions energy: -439.815 where: short stacking energy: -167.662 Base-Backbone interact. energy: -0.001 local terms energy: -170.206208 where: bonds (distance) C4'-P energy: -29.801 bonds (distance) P-C4' energy: -29.427 flat angles C4'-P-C4' energy: -35.044 flat angles P-C4'-P energy: -25.438 tors. eta vs tors. theta energy: -50.495 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: 1 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -601.261569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.261569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.400359 (E_RNA) where: Base-Base interactions energy: -440.339 where: short stacking energy: -169.525 Base-Backbone interact. energy: -0.002 local terms energy: -161.059557 where: bonds (distance) C4'-P energy: -22.807 bonds (distance) P-C4' energy: -26.888 flat angles C4'-P-C4' energy: -32.511 flat angles P-C4'-P energy: -27.868 tors. eta vs tors. theta energy: -50.985 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: 2 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -552.564756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.564756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.855528 (E_RNA) where: Base-Base interactions energy: -401.196 where: short stacking energy: -152.375 Base-Backbone interact. energy: -0.926 local terms energy: -150.733405 where: bonds (distance) C4'-P energy: -27.935 bonds (distance) P-C4' energy: -30.054 flat angles C4'-P-C4' energy: -27.947 flat angles P-C4'-P energy: -25.607 tors. eta vs tors. theta energy: -39.190 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: 5 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -556.099375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.099375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.646303 (E_RNA) where: Base-Base interactions energy: -412.679 where: short stacking energy: -153.056 Base-Backbone interact. energy: -0.246 local terms energy: -143.721155 where: bonds (distance) C4'-P energy: -22.895 bonds (distance) P-C4' energy: -24.842 flat angles C4'-P-C4' energy: -29.581 flat angles P-C4'-P energy: -22.342 tors. eta vs tors. theta energy: -44.061 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: 6, replica: 10 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -538.330782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.330782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.179202 (E_RNA) where: Base-Base interactions energy: -410.471 where: short stacking energy: -154.807 Base-Backbone interact. energy: 8.272 local terms energy: -136.980895 where: bonds (distance) C4'-P energy: -21.910 bonds (distance) P-C4' energy: -28.278 flat angles C4'-P-C4' energy: -26.311 flat angles P-C4'-P energy: -16.762 tors. eta vs tors. theta energy: -43.721 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -514.323360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.323360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.137826 (E_RNA) where: Base-Base interactions energy: -388.835 where: short stacking energy: -139.463 Base-Backbone interact. energy: -0.686 local terms energy: -130.617220 where: bonds (distance) C4'-P energy: -24.172 bonds (distance) P-C4' energy: -21.977 flat angles C4'-P-C4' energy: -28.115 flat angles P-C4'-P energy: -21.046 tors. eta vs tors. theta energy: -35.308 Dist. restrs. and SS energy: 5.814 (S_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: -515.817079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.817079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.875098 (E_RNA) where: Base-Base interactions energy: -391.459 where: short stacking energy: -142.998 Base-Backbone interact. energy: 0.967 local terms energy: -126.383197 where: bonds (distance) C4'-P energy: -19.147 bonds (distance) P-C4' energy: -24.132 flat angles C4'-P-C4' energy: -20.662 flat angles P-C4'-P energy: -24.112 tors. eta vs tors. theta energy: -38.330 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: 9, replica: 3 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -488.209757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.209757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.480881 (E_RNA) where: Base-Base interactions energy: -357.846 where: short stacking energy: -126.680 Base-Backbone interact. energy: -0.285 local terms energy: -133.350453 where: bonds (distance) C4'-P energy: -25.209 bonds (distance) P-C4' energy: -23.379 flat angles C4'-P-C4' energy: -24.943 flat angles P-C4'-P energy: -22.697 tors. eta vs tors. theta energy: -37.122 Dist. restrs. and SS energy: 3.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -501.476680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.476680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.716213 (E_RNA) where: Base-Base interactions energy: -373.578 where: short stacking energy: -139.405 Base-Backbone interact. energy: -1.041 local terms energy: -128.896157 where: bonds (distance) C4'-P energy: -23.150 bonds (distance) P-C4' energy: -14.798 flat angles C4'-P-C4' energy: -28.357 flat angles P-C4'-P energy: -22.854 tors. eta vs tors. theta energy: -39.737 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.799 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -605.648623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.648623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.825498 (E_RNA) where: Base-Base interactions energy: -450.894 where: short stacking energy: -173.698 Base-Backbone interact. energy: -0.004 local terms energy: -154.927632 where: bonds (distance) C4'-P energy: -24.127 bonds (distance) P-C4' energy: -25.421 flat angles C4'-P-C4' energy: -31.492 flat angles P-C4'-P energy: -22.379 tors. eta vs tors. theta energy: -51.509 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: 1 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -600.223229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.223229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.423134 (E_RNA) where: Base-Base interactions energy: -442.654 where: short stacking energy: -169.203 Base-Backbone interact. energy: -0.041 local terms energy: -157.728521 where: bonds (distance) C4'-P energy: -27.341 bonds (distance) P-C4' energy: -27.147 flat angles C4'-P-C4' energy: -30.984 flat angles P-C4'-P energy: -24.582 tors. eta vs tors. theta energy: -47.674 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -593.440045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.440045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.877444 (E_RNA) where: Base-Base interactions energy: -435.861 where: short stacking energy: -167.903 Base-Backbone interact. energy: -0.041 local terms energy: -158.589827 where: bonds (distance) C4'-P energy: -27.405 bonds (distance) P-C4' energy: -26.868 flat angles C4'-P-C4' energy: -32.954 flat angles P-C4'-P energy: -22.842 tors. eta vs tors. theta energy: -48.522 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.615 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -566.997235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.997235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.818860 (E_RNA) where: Base-Base interactions energy: -410.365 where: short stacking energy: -151.368 Base-Backbone interact. energy: -0.006 local terms energy: -157.448063 where: bonds (distance) C4'-P energy: -30.103 bonds (distance) P-C4' energy: -29.119 flat angles C4'-P-C4' energy: -32.533 flat angles P-C4'-P energy: -19.094 tors. eta vs tors. theta energy: -46.598 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -548.869467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.869467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.196592 (E_RNA) where: Base-Base interactions energy: -401.183 where: short stacking energy: -150.420 Base-Backbone interact. energy: 3.305 local terms energy: -151.318356 where: bonds (distance) C4'-P energy: -20.804 bonds (distance) P-C4' energy: -29.501 flat angles C4'-P-C4' energy: -35.604 flat angles P-C4'-P energy: -23.478 tors. eta vs tors. theta energy: -41.931 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -546.850467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.850467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.411873 (E_RNA) where: Base-Base interactions energy: -404.616 where: short stacking energy: -152.157 Base-Backbone interact. energy: -0.074 local terms energy: -142.722094 where: bonds (distance) C4'-P energy: -21.138 bonds (distance) P-C4' energy: -25.789 flat angles C4'-P-C4' energy: -31.131 flat angles P-C4'-P energy: -21.483 tors. eta vs tors. theta energy: -43.181 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: 211 Temperature: 1.200000 Total energy: -502.617345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.617345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.138190 (E_RNA) where: Base-Base interactions energy: -376.496 where: short stacking energy: -140.387 Base-Backbone interact. energy: -0.668 local terms energy: -127.973374 where: bonds (distance) C4'-P energy: -26.956 bonds (distance) P-C4' energy: -19.076 flat angles C4'-P-C4' energy: -27.865 flat angles P-C4'-P energy: -18.553 tors. eta vs tors. theta energy: -35.525 Dist. restrs. and SS energy: 2.521 (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: 4 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -508.371890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.371890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.662035 (E_RNA) where: Base-Base interactions energy: -390.533 where: short stacking energy: -135.066 Base-Backbone interact. energy: 2.051 local terms energy: -120.179968 where: bonds (distance) C4'-P energy: -14.745 bonds (distance) P-C4' energy: -27.378 flat angles C4'-P-C4' energy: -20.120 flat angles P-C4'-P energy: -20.056 tors. eta vs tors. theta energy: -37.881 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: 3 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -479.137037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.137037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.708859 (E_RNA) where: Base-Base interactions energy: -358.423 where: short stacking energy: -132.496 Base-Backbone interact. energy: 0.880 local terms energy: -123.165427 where: bonds (distance) C4'-P energy: -30.060 bonds (distance) P-C4' energy: -10.250 flat angles C4'-P-C4' energy: -23.012 flat angles P-C4'-P energy: -24.502 tors. eta vs tors. theta energy: -35.341 Dist. restrs. and SS energy: 1.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -485.205077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.205077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.584343 (E_RNA) where: Base-Base interactions energy: -354.178 where: short stacking energy: -138.206 Base-Backbone interact. energy: 3.606 local terms energy: -137.011784 where: bonds (distance) C4'-P energy: -24.423 bonds (distance) P-C4' energy: -22.320 flat angles C4'-P-C4' energy: -35.116 flat angles P-C4'-P energy: -15.951 tors. eta vs tors. theta energy: -39.201 Dist. restrs. and SS energy: 2.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -598.805387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.805387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.920211 (E_RNA) where: Base-Base interactions energy: -439.729 where: short stacking energy: -171.049 Base-Backbone interact. energy: -0.000 local terms energy: -159.190864 where: bonds (distance) C4'-P energy: -22.682 bonds (distance) P-C4' energy: -35.552 flat angles C4'-P-C4' energy: -30.379 flat angles P-C4'-P energy: -19.773 tors. eta vs tors. theta energy: -50.805 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -597.759148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.759148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.053117 (E_RNA) where: Base-Base interactions energy: -440.581 where: short stacking energy: -165.924 Base-Backbone interact. energy: -0.126 local terms energy: -157.345847 where: bonds (distance) C4'-P energy: -26.589 bonds (distance) P-C4' energy: -27.016 flat angles C4'-P-C4' energy: -29.677 flat angles P-C4'-P energy: -23.580 tors. eta vs tors. theta energy: -50.483 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: 5 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -581.622146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.622146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.990367 (E_RNA) where: Base-Base interactions energy: -423.205 where: short stacking energy: -153.842 Base-Backbone interact. energy: -0.055 local terms energy: -158.730455 where: bonds (distance) C4'-P energy: -28.027 bonds (distance) P-C4' energy: -30.400 flat angles C4'-P-C4' energy: -31.078 flat angles P-C4'-P energy: -24.595 tors. eta vs tors. theta energy: -44.630 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: 7 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -584.189689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.189689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.623639 (E_RNA) where: Base-Base interactions energy: -425.742 where: short stacking energy: -160.560 Base-Backbone interact. energy: -0.011 local terms energy: -158.871189 where: bonds (distance) C4'-P energy: -25.997 bonds (distance) P-C4' energy: -29.035 flat angles C4'-P-C4' energy: -32.425 flat angles P-C4'-P energy: -21.647 tors. eta vs tors. theta energy: -49.767 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: 2 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -541.044194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.044194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.784253 (E_RNA) where: Base-Base interactions energy: -409.073 where: short stacking energy: -154.274 Base-Backbone interact. energy: 0.150 local terms energy: -132.861540 where: bonds (distance) C4'-P energy: -17.381 bonds (distance) P-C4' energy: -28.923 flat angles C4'-P-C4' energy: -30.424 flat angles P-C4'-P energy: -17.177 tors. eta vs tors. theta energy: -38.957 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -549.958447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.958447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.270229 (E_RNA) where: Base-Base interactions energy: -410.053 where: short stacking energy: -150.522 Base-Backbone interact. energy: -0.034 local terms energy: -140.182606 where: bonds (distance) C4'-P energy: -18.894 bonds (distance) P-C4' energy: -26.631 flat angles C4'-P-C4' energy: -29.069 flat angles P-C4'-P energy: -24.914 tors. eta vs tors. theta energy: -40.674 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: 4 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -513.944771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.944771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.583808 (E_RNA) where: Base-Base interactions energy: -395.909 where: short stacking energy: -142.986 Base-Backbone interact. energy: -0.330 local terms energy: -118.344685 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -21.840 flat angles C4'-P-C4' energy: -22.927 flat angles P-C4'-P energy: -12.983 tors. eta vs tors. theta energy: -33.929 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: 8, replica: 6 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -488.883171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.883171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.237546 (E_RNA) where: Base-Base interactions energy: -371.273 where: short stacking energy: -135.131 Base-Backbone interact. energy: 0.462 local terms energy: -120.426411 where: bonds (distance) C4'-P energy: -21.581 bonds (distance) P-C4' energy: -6.952 flat angles C4'-P-C4' energy: -30.978 flat angles P-C4'-P energy: -22.252 tors. eta vs tors. theta energy: -38.665 Dist. restrs. and SS energy: 2.354 (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: 8 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -496.257829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.257829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.791012 (E_RNA) where: Base-Base interactions energy: -363.419 where: short stacking energy: -139.773 Base-Backbone interact. energy: -0.227 local terms energy: -133.144483 where: bonds (distance) C4'-P energy: -23.968 bonds (distance) P-C4' energy: -20.697 flat angles C4'-P-C4' energy: -30.471 flat angles P-C4'-P energy: -18.396 tors. eta vs tors. theta energy: -39.613 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: 212 Temperature: 1.350000 Total energy: -442.605468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.605468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.878643 (E_RNA) where: Base-Base interactions energy: -322.394 where: short stacking energy: -115.727 Base-Backbone interact. energy: -0.457 local terms energy: -124.027446 where: bonds (distance) C4'-P energy: -21.991 bonds (distance) P-C4' energy: -22.130 flat angles C4'-P-C4' energy: -28.188 flat angles P-C4'-P energy: -18.603 tors. eta vs tors. theta energy: -33.115 Dist. restrs. and SS energy: 4.273 (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: 9 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -604.655531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.655531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.921397 (E_RNA) where: Base-Base interactions energy: -446.982 where: short stacking energy: -176.387 Base-Backbone interact. energy: -0.001 local terms energy: -157.938853 where: bonds (distance) C4'-P energy: -27.961 bonds (distance) P-C4' energy: -27.782 flat angles C4'-P-C4' energy: -29.589 flat angles P-C4'-P energy: -24.399 tors. eta vs tors. theta energy: -48.209 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -577.559515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.559515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.889528 (E_RNA) where: Base-Base interactions energy: -432.934 where: short stacking energy: -162.102 Base-Backbone interact. energy: -0.394 local terms energy: -144.561620 where: bonds (distance) C4'-P energy: -18.609 bonds (distance) P-C4' energy: -21.406 flat angles C4'-P-C4' energy: -32.664 flat angles P-C4'-P energy: -24.346 tors. eta vs tors. theta energy: -47.536 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -591.554492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.554492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.058186 (E_RNA) where: Base-Base interactions energy: -434.742 where: short stacking energy: -169.990 Base-Backbone interact. energy: -0.001 local terms energy: -158.494153 where: bonds (distance) C4'-P energy: -24.264 bonds (distance) P-C4' energy: -27.205 flat angles C4'-P-C4' energy: -32.922 flat angles P-C4'-P energy: -25.599 tors. eta vs tors. theta energy: -48.504 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.179 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -583.822848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.822848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.136912 (E_RNA) where: Base-Base interactions energy: -425.349 where: short stacking energy: -163.708 Base-Backbone interact. energy: -0.000 local terms energy: -158.787167 where: bonds (distance) C4'-P energy: -28.112 bonds (distance) P-C4' energy: -24.471 flat angles C4'-P-C4' energy: -29.449 flat angles P-C4'-P energy: -26.013 tors. eta vs tors. theta energy: -50.742 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -543.206483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.206483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.149019 (E_RNA) where: Base-Base interactions energy: -402.725 where: short stacking energy: -153.627 Base-Backbone interact. energy: 0.683 local terms energy: -143.214706 where: bonds (distance) C4'-P energy: -26.376 bonds (distance) P-C4' energy: -23.475 flat angles C4'-P-C4' energy: -30.335 flat angles P-C4'-P energy: -23.179 tors. eta vs tors. theta energy: -39.850 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.107 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -525.854736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.854736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.524196 (E_RNA) where: Base-Base interactions energy: -397.220 where: short stacking energy: -146.477 Base-Backbone interact. energy: 0.950 local terms energy: -130.447317 where: bonds (distance) C4'-P energy: -24.173 bonds (distance) P-C4' energy: -19.899 flat angles C4'-P-C4' energy: -29.580 flat angles P-C4'-P energy: -19.719 tors. eta vs tors. theta energy: -37.077 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -537.536320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.536320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.190490 (E_RNA) where: Base-Base interactions energy: -394.807 where: short stacking energy: -152.997 Base-Backbone interact. energy: 1.406 local terms energy: -144.789394 where: bonds (distance) C4'-P energy: -27.433 bonds (distance) P-C4' energy: -22.687 flat angles C4'-P-C4' energy: -30.286 flat angles P-C4'-P energy: -22.304 tors. eta vs tors. theta energy: -42.078 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: 8, replica: 8 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -512.013573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.013573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.407433 (E_RNA) where: Base-Base interactions energy: -369.833 where: short stacking energy: -131.802 Base-Backbone interact. energy: 0.445 local terms energy: -143.019444 where: bonds (distance) C4'-P energy: -30.076 bonds (distance) P-C4' energy: -23.856 flat angles C4'-P-C4' energy: -28.295 flat angles P-C4'-P energy: -20.851 tors. eta vs tors. theta energy: -39.942 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -492.914603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.914603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.643574 (E_RNA) where: Base-Base interactions energy: -372.618 where: short stacking energy: -142.149 Base-Backbone interact. energy: -0.191 local terms energy: -120.834981 where: bonds (distance) C4'-P energy: -25.574 bonds (distance) P-C4' energy: -10.530 flat angles C4'-P-C4' energy: -28.436 flat angles P-C4'-P energy: -20.259 tors. eta vs tors. theta energy: -36.036 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -469.745778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.745778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.488396 (E_RNA) where: Base-Base interactions energy: -352.413 where: short stacking energy: -130.054 Base-Backbone interact. energy: 0.804 local terms energy: -121.879931 where: bonds (distance) C4'-P energy: -21.389 bonds (distance) P-C4' energy: -27.858 flat angles C4'-P-C4' energy: -19.472 flat angles P-C4'-P energy: -17.699 tors. eta vs tors. theta energy: -35.462 Dist. restrs. and SS energy: 3.743 (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: 5 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -583.580012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.580012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.664878 (E_RNA) where: Base-Base interactions energy: -427.593 where: short stacking energy: -162.874 Base-Backbone interact. energy: -0.257 local terms energy: -155.814935 where: bonds (distance) C4'-P energy: -29.856 bonds (distance) P-C4' energy: -27.890 flat angles C4'-P-C4' energy: -29.829 flat angles P-C4'-P energy: -22.492 tors. eta vs tors. theta energy: -45.748 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: 9 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -592.403497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.403497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.660749 (E_RNA) where: Base-Base interactions energy: -432.421 where: short stacking energy: -167.708 Base-Backbone interact. energy: -0.001 local terms energy: -160.239298 where: bonds (distance) C4'-P energy: -26.897 bonds (distance) P-C4' energy: -26.920 flat angles C4'-P-C4' energy: -30.410 flat angles P-C4'-P energy: -25.202 tors. eta vs tors. theta energy: -50.810 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: 7 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -592.077634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.077634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.423791 (E_RNA) where: Base-Base interactions energy: -439.779 where: short stacking energy: -174.256 Base-Backbone interact. energy: -0.001 local terms energy: -152.644011 where: bonds (distance) C4'-P energy: -17.830 bonds (distance) P-C4' energy: -30.311 flat angles C4'-P-C4' energy: -33.906 flat angles P-C4'-P energy: -20.388 tors. eta vs tors. theta energy: -50.208 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -591.069869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.069869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.240551 (E_RNA) where: Base-Base interactions energy: -425.366 where: short stacking energy: -162.254 Base-Backbone interact. energy: -0.007 local terms energy: -165.867424 where: bonds (distance) C4'-P energy: -26.545 bonds (distance) P-C4' energy: -29.671 flat angles C4'-P-C4' energy: -34.194 flat angles P-C4'-P energy: -25.848 tors. eta vs tors. theta energy: -49.609 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: 214 Temperature: 1.100000 Total energy: -533.717757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.717757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.409985 (E_RNA) where: Base-Base interactions energy: -396.646 where: short stacking energy: -141.276 Base-Backbone interact. energy: -0.264 local terms energy: -137.500807 where: bonds (distance) C4'-P energy: -24.119 bonds (distance) P-C4' energy: -27.908 flat angles C4'-P-C4' energy: -27.409 flat angles P-C4'-P energy: -22.328 tors. eta vs tors. theta energy: -35.737 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: 6, replica: 2 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -545.177828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.177828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.407889 (E_RNA) where: Base-Base interactions energy: -414.410 where: short stacking energy: -159.093 Base-Backbone interact. energy: 3.617 local terms energy: -134.614609 where: bonds (distance) C4'-P energy: -26.684 bonds (distance) P-C4' energy: -12.053 flat angles C4'-P-C4' energy: -30.322 flat angles P-C4'-P energy: -22.770 tors. eta vs tors. theta energy: -42.785 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: 7, replica: 8 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -506.953927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.953927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.904789 (E_RNA) where: Base-Base interactions energy: -372.532 where: short stacking energy: -143.321 Base-Backbone interact. energy: 1.542 local terms energy: -136.915182 where: bonds (distance) C4'-P energy: -17.834 bonds (distance) P-C4' energy: -26.404 flat angles C4'-P-C4' energy: -29.711 flat angles P-C4'-P energy: -21.634 tors. eta vs tors. theta energy: -41.333 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: 10 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -524.674466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.674466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.090385 (E_RNA) where: Base-Base interactions energy: -392.362 where: short stacking energy: -150.166 Base-Backbone interact. energy: -0.029 local terms energy: -132.699322 where: bonds (distance) C4'-P energy: -21.197 bonds (distance) P-C4' energy: -25.623 flat angles C4'-P-C4' energy: -24.624 flat angles P-C4'-P energy: -18.308 tors. eta vs tors. theta energy: -42.947 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -504.923638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.923638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.984063 (E_RNA) where: Base-Base interactions energy: -370.250 where: short stacking energy: -136.828 Base-Backbone interact. energy: -0.349 local terms energy: -137.385186 where: bonds (distance) C4'-P energy: -25.564 bonds (distance) P-C4' energy: -23.468 flat angles C4'-P-C4' energy: -33.488 flat angles P-C4'-P energy: -20.187 tors. eta vs tors. theta energy: -34.679 Dist. restrs. and SS energy: 3.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -442.645402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.645402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.051619 (E_RNA) where: Base-Base interactions energy: -340.490 where: short stacking energy: -126.177 Base-Backbone interact. energy: -1.536 local terms energy: -105.026143 where: bonds (distance) C4'-P energy: -22.972 bonds (distance) P-C4' energy: -17.203 flat angles C4'-P-C4' energy: -12.948 flat angles P-C4'-P energy: -21.073 tors. eta vs tors. theta energy: -30.830 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: 5 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -585.251073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.251073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.693603 (E_RNA) where: Base-Base interactions energy: -423.597 where: short stacking energy: -158.771 Base-Backbone interact. energy: -0.526 local terms energy: -161.570579 where: bonds (distance) C4'-P energy: -26.048 bonds (distance) P-C4' energy: -35.108 flat angles C4'-P-C4' energy: -33.022 flat angles P-C4'-P energy: -21.565 tors. eta vs tors. theta energy: -45.827 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: 7 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -600.401069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.401069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.736704 (E_RNA) where: Base-Base interactions energy: -429.674 where: short stacking energy: -163.584 Base-Backbone interact. energy: -0.001 local terms energy: -171.062461 where: bonds (distance) C4'-P energy: -26.650 bonds (distance) P-C4' energy: -33.341 flat angles C4'-P-C4' energy: -32.900 flat angles P-C4'-P energy: -26.443 tors. eta vs tors. theta energy: -51.729 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -593.278410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.278410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.408636 (E_RNA) where: Base-Base interactions energy: -434.185 where: short stacking energy: -169.511 Base-Backbone interact. energy: -0.008 local terms energy: -159.327951 where: bonds (distance) C4'-P energy: -27.620 bonds (distance) P-C4' energy: -28.203 flat angles C4'-P-C4' energy: -31.661 flat angles P-C4'-P energy: -23.936 tors. eta vs tors. theta energy: -47.908 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -588.949615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.949615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.315488 (E_RNA) where: Base-Base interactions energy: -427.709 where: short stacking energy: -168.440 Base-Backbone interact. energy: -0.000 local terms energy: -161.606604 where: bonds (distance) C4'-P energy: -25.991 bonds (distance) P-C4' energy: -30.161 flat angles C4'-P-C4' energy: -31.818 flat angles P-C4'-P energy: -22.596 tors. eta vs tors. theta energy: -51.040 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -535.072335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.072335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.453585 (E_RNA) where: Base-Base interactions energy: -387.606 where: short stacking energy: -138.607 Base-Backbone interact. energy: -0.290 local terms energy: -147.557418 where: bonds (distance) C4'-P energy: -27.089 bonds (distance) P-C4' energy: -30.674 flat angles C4'-P-C4' energy: -34.963 flat angles P-C4'-P energy: -16.775 tors. eta vs tors. theta energy: -38.056 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -550.409971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.409971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.698542 (E_RNA) where: Base-Base interactions energy: -401.955 where: short stacking energy: -150.057 Base-Backbone interact. energy: 0.877 local terms energy: -149.620426 where: bonds (distance) C4'-P energy: -22.151 bonds (distance) P-C4' energy: -28.528 flat angles C4'-P-C4' energy: -31.061 flat angles P-C4'-P energy: -26.931 tors. eta vs tors. theta energy: -40.949 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: 8 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -518.454494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.454494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.366851 (E_RNA) where: Base-Base interactions energy: -368.910 where: short stacking energy: -135.571 Base-Backbone interact. energy: -0.301 local terms energy: -152.155917 where: bonds (distance) C4'-P energy: -28.420 bonds (distance) P-C4' energy: -26.814 flat angles C4'-P-C4' energy: -32.710 flat angles P-C4'-P energy: -24.081 tors. eta vs tors. theta energy: -40.130 Dist. restrs. and SS energy: 2.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -510.343145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.343145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.413805 (E_RNA) where: Base-Base interactions energy: -375.326 where: short stacking energy: -136.672 Base-Backbone interact. energy: 0.386 local terms energy: -136.473695 where: bonds (distance) C4'-P energy: -20.782 bonds (distance) P-C4' energy: -33.371 flat angles C4'-P-C4' energy: -27.464 flat angles P-C4'-P energy: -17.657 tors. eta vs tors. theta energy: -37.199 Dist. restrs. and SS energy: 1.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -483.523456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.523456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.165685 (E_RNA) where: Base-Base interactions energy: -355.263 where: short stacking energy: -144.433 Base-Backbone interact. energy: 0.443 local terms energy: -131.535579 where: bonds (distance) C4'-P energy: -22.651 bonds (distance) P-C4' energy: -23.271 flat angles C4'-P-C4' energy: -27.105 flat angles P-C4'-P energy: -19.781 tors. eta vs tors. theta energy: -38.728 Dist. restrs. and SS energy: 2.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -445.117775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.117775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.752968 (E_RNA) where: Base-Base interactions energy: -330.190 where: short stacking energy: -119.241 Base-Backbone interact. energy: -0.223 local terms energy: -118.339631 where: bonds (distance) C4'-P energy: -28.908 bonds (distance) P-C4' energy: -15.914 flat angles C4'-P-C4' energy: -23.552 flat angles P-C4'-P energy: -19.320 tors. eta vs tors. theta energy: -30.646 Dist. restrs. and SS energy: 3.635 (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: 7 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -601.201044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.201044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.258641 (E_RNA) where: Base-Base interactions energy: -431.187 where: short stacking energy: -165.048 Base-Backbone interact. energy: 1.257 local terms energy: -171.328658 where: bonds (distance) C4'-P energy: -29.134 bonds (distance) P-C4' energy: -30.085 flat angles C4'-P-C4' energy: -33.228 flat angles P-C4'-P energy: -29.031 tors. eta vs tors. theta energy: -49.851 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: 5 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -574.440588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.440588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.710383 (E_RNA) where: Base-Base interactions energy: -425.403 where: short stacking energy: -160.055 Base-Backbone interact. energy: -0.282 local terms energy: -149.025570 where: bonds (distance) C4'-P energy: -26.695 bonds (distance) P-C4' energy: -26.558 flat angles C4'-P-C4' energy: -29.094 flat angles P-C4'-P energy: -21.113 tors. eta vs tors. theta energy: -45.566 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: 9 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -603.178058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.178058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.646833 (E_RNA) where: Base-Base interactions energy: -443.234 where: short stacking energy: -170.642 Base-Backbone interact. energy: -0.041 local terms energy: -162.416924 where: bonds (distance) C4'-P energy: -21.847 bonds (distance) P-C4' energy: -30.498 flat angles C4'-P-C4' energy: -32.525 flat angles P-C4'-P energy: -26.268 tors. eta vs tors. theta energy: -51.278 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.045 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -579.648247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.648247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.930087 (E_RNA) where: Base-Base interactions energy: -425.528 where: short stacking energy: -165.739 Base-Backbone interact. energy: -0.000 local terms energy: -154.402118 where: bonds (distance) C4'-P energy: -28.631 bonds (distance) P-C4' energy: -18.426 flat angles C4'-P-C4' energy: -33.718 flat angles P-C4'-P energy: -23.130 tors. eta vs tors. theta energy: -50.497 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: 2 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -539.427410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.427410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.034037 (E_RNA) where: Base-Base interactions energy: -393.673 where: short stacking energy: -150.200 Base-Backbone interact. energy: 1.315 local terms energy: -147.828645 where: bonds (distance) C4'-P energy: -27.544 bonds (distance) P-C4' energy: -32.186 flat angles C4'-P-C4' energy: -25.071 flat angles P-C4'-P energy: -23.803 tors. eta vs tors. theta energy: -39.224 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.153 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -528.750713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.750713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.786038 (E_RNA) where: Base-Base interactions energy: -390.028 where: short stacking energy: -148.702 Base-Backbone interact. energy: 0.644 local terms energy: -141.784943 where: bonds (distance) C4'-P energy: -22.418 bonds (distance) P-C4' energy: -30.958 flat angles C4'-P-C4' energy: -22.730 flat angles P-C4'-P energy: -23.581 tors. eta vs tors. theta energy: -42.098 Dist. restrs. and SS energy: 2.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.383 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -510.957569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.957569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.518833 (E_RNA) where: Base-Base interactions energy: -379.138 where: short stacking energy: -135.855 Base-Backbone interact. energy: 0.852 local terms energy: -137.233394 where: bonds (distance) C4'-P energy: -24.685 bonds (distance) P-C4' energy: -26.342 flat angles C4'-P-C4' energy: -27.649 flat angles P-C4'-P energy: -17.484 tors. eta vs tors. theta energy: -41.074 Dist. restrs. and SS energy: 4.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -522.852551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.852551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.339873 (E_RNA) where: Base-Base interactions energy: -392.402 where: short stacking energy: -146.548 Base-Backbone interact. energy: -0.029 local terms energy: -130.908976 where: bonds (distance) C4'-P energy: -22.174 bonds (distance) P-C4' energy: -21.596 flat angles C4'-P-C4' energy: -29.728 flat angles P-C4'-P energy: -16.649 tors. eta vs tors. theta energy: -40.762 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -461.271001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.271001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.815772 (E_RNA) where: Base-Base interactions energy: -343.432 where: short stacking energy: -124.357 Base-Backbone interact. energy: 0.466 local terms energy: -125.849687 where: bonds (distance) C4'-P energy: -16.388 bonds (distance) P-C4' energy: -24.218 flat angles C4'-P-C4' energy: -30.821 flat angles P-C4'-P energy: -21.942 tors. eta vs tors. theta energy: -32.480 Dist. restrs. and SS energy: 7.545 (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: 6 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -479.811192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.811192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.298501 (E_RNA) where: Base-Base interactions energy: -350.625 where: short stacking energy: -126.129 Base-Backbone interact. energy: -0.146 local terms energy: -134.550495 where: bonds (distance) C4'-P energy: -22.978 bonds (distance) P-C4' energy: -27.343 flat angles C4'-P-C4' energy: -25.689 flat angles P-C4'-P energy: -19.865 tors. eta vs tors. theta energy: -38.675 Dist. restrs. and SS energy: 5.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -609.752209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.752209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.957235 (E_RNA) where: Base-Base interactions energy: -449.901 where: short stacking energy: -170.846 Base-Backbone interact. energy: -0.124 local terms energy: -159.933008 where: bonds (distance) C4'-P energy: -28.770 bonds (distance) P-C4' energy: -22.421 flat angles C4'-P-C4' energy: -32.586 flat angles P-C4'-P energy: -23.423 tors. eta vs tors. theta energy: -52.734 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -597.402859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.402859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.675752 (E_RNA) where: Base-Base interactions energy: -437.666 where: short stacking energy: -168.620 Base-Backbone interact. energy: -0.001 local terms energy: -160.009294 where: bonds (distance) C4'-P energy: -25.879 bonds (distance) P-C4' energy: -24.736 flat angles C4'-P-C4' energy: -34.432 flat angles P-C4'-P energy: -25.814 tors. eta vs tors. theta energy: -49.148 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: 5 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -571.106112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.106112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.306892 (E_RNA) where: Base-Base interactions energy: -418.849 where: short stacking energy: -155.098 Base-Backbone interact. energy: -0.494 local terms energy: -151.963721 where: bonds (distance) C4'-P energy: -28.676 bonds (distance) P-C4' energy: -27.687 flat angles C4'-P-C4' energy: -29.443 flat angles P-C4'-P energy: -21.991 tors. eta vs tors. theta energy: -44.166 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: 4, replica: 1 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -587.494692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.494692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.388784 (E_RNA) where: Base-Base interactions energy: -424.455 where: short stacking energy: -167.667 Base-Backbone interact. energy: -0.001 local terms energy: -163.932240 where: bonds (distance) C4'-P energy: -32.921 bonds (distance) P-C4' energy: -26.891 flat angles C4'-P-C4' energy: -31.726 flat angles P-C4'-P energy: -20.173 tors. eta vs tors. theta energy: -52.221 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -539.845573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.845573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.472190 (E_RNA) where: Base-Base interactions energy: -403.356 where: short stacking energy: -146.990 Base-Backbone interact. energy: 0.110 local terms energy: -137.225578 where: bonds (distance) C4'-P energy: -23.088 bonds (distance) P-C4' energy: -19.646 flat angles C4'-P-C4' energy: -28.335 flat angles P-C4'-P energy: -24.118 tors. eta vs tors. theta energy: -42.038 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -525.765757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.765757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.739872 (E_RNA) where: Base-Base interactions energy: -383.548 where: short stacking energy: -149.446 Base-Backbone interact. energy: 0.385 local terms energy: -144.836282 where: bonds (distance) C4'-P energy: -25.692 bonds (distance) P-C4' energy: -28.050 flat angles C4'-P-C4' energy: -30.121 flat angles P-C4'-P energy: -20.858 tors. eta vs tors. theta energy: -40.117 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.260 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -514.756799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.756799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.494077 (E_RNA) where: Base-Base interactions energy: -372.426 where: short stacking energy: -141.000 Base-Backbone interact. energy: -0.387 local terms energy: -144.680461 where: bonds (distance) C4'-P energy: -21.887 bonds (distance) P-C4' energy: -29.180 flat angles C4'-P-C4' energy: -31.128 flat angles P-C4'-P energy: -25.488 tors. eta vs tors. theta energy: -36.997 Dist. restrs. and SS energy: 2.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -446.710065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.710065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.744675 (E_RNA) where: Base-Base interactions energy: -336.403 where: short stacking energy: -123.795 Base-Backbone interact. energy: -0.432 local terms energy: -115.910119 where: bonds (distance) C4'-P energy: -22.814 bonds (distance) P-C4' energy: -22.598 flat angles C4'-P-C4' energy: -20.903 flat angles P-C4'-P energy: -19.187 tors. eta vs tors. theta energy: -30.408 Dist. restrs. and SS energy: 6.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -497.369592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.369592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.004273 (E_RNA) where: Base-Base interactions energy: -359.615 where: short stacking energy: -138.042 Base-Backbone interact. energy: -0.008 local terms energy: -141.380970 where: bonds (distance) C4'-P energy: -28.570 bonds (distance) P-C4' energy: -24.001 flat angles C4'-P-C4' energy: -29.134 flat angles P-C4'-P energy: -18.814 tors. eta vs tors. theta energy: -40.861 Dist. restrs. and SS energy: 3.635 (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: 6 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -488.022670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.022670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.584332 (E_RNA) where: Base-Base interactions energy: -359.544 where: short stacking energy: -129.597 Base-Backbone interact. energy: -0.257 local terms energy: -128.782695 where: bonds (distance) C4'-P energy: -22.406 bonds (distance) P-C4' energy: -25.483 flat angles C4'-P-C4' energy: -27.907 flat angles P-C4'-P energy: -20.132 tors. eta vs tors. theta energy: -32.855 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -614.900175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.900175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.979036 (E_RNA) where: Base-Base interactions energy: -444.001 where: short stacking energy: -170.239 Base-Backbone interact. energy: -0.000 local terms energy: -170.977991 where: bonds (distance) C4'-P energy: -27.122 bonds (distance) P-C4' energy: -27.843 flat angles C4'-P-C4' energy: -34.805 flat angles P-C4'-P energy: -29.425 tors. eta vs tors. theta energy: -51.783 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: 2, replica: 9 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -600.498526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.498526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.112689 (E_RNA) where: Base-Base interactions energy: -438.662 where: short stacking energy: -170.489 Base-Backbone interact. energy: -0.004 local terms energy: -162.447211 where: bonds (distance) C4'-P energy: -27.149 bonds (distance) P-C4' energy: -30.603 flat angles C4'-P-C4' energy: -29.856 flat angles P-C4'-P energy: -21.833 tors. eta vs tors. theta energy: -53.007 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: 3, replica: 1 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -595.587817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.587817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.857802 (E_RNA) where: Base-Base interactions energy: -433.257 where: short stacking energy: -167.853 Base-Backbone interact. energy: -0.042 local terms energy: -162.558998 where: bonds (distance) C4'-P energy: -27.083 bonds (distance) P-C4' energy: -30.582 flat angles C4'-P-C4' energy: -33.633 flat angles P-C4'-P energy: -20.859 tors. eta vs tors. theta energy: -50.401 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: 4, replica: 5 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -564.020283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.020283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.240224 (E_RNA) where: Base-Base interactions energy: -422.662 where: short stacking energy: -159.180 Base-Backbone interact. energy: -0.452 local terms energy: -141.126558 where: bonds (distance) C4'-P energy: -19.188 bonds (distance) P-C4' energy: -30.600 flat angles C4'-P-C4' energy: -27.061 flat angles P-C4'-P energy: -20.531 tors. eta vs tors. theta energy: -43.748 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: 5, replica: 2 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -557.157789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.157789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.601195 (E_RNA) where: Base-Base interactions energy: -408.754 where: short stacking energy: -155.921 Base-Backbone interact. energy: 2.679 local terms energy: -151.525960 where: bonds (distance) C4'-P energy: -32.350 bonds (distance) P-C4' energy: -21.692 flat angles C4'-P-C4' energy: -32.436 flat angles P-C4'-P energy: -22.379 tors. eta vs tors. theta energy: -42.670 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: 4 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -532.520462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.520462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.570447 (E_RNA) where: Base-Base interactions energy: -400.694 where: short stacking energy: -150.864 Base-Backbone interact. energy: -0.171 local terms energy: -133.588769 where: bonds (distance) C4'-P energy: -21.201 bonds (distance) P-C4' energy: -29.824 flat angles C4'-P-C4' energy: -26.625 flat angles P-C4'-P energy: -19.317 tors. eta vs tors. theta energy: -36.622 Dist. restrs. and SS energy: 1.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.884 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -517.106316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.106316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.432206 (E_RNA) where: Base-Base interactions energy: -384.310 where: short stacking energy: -144.410 Base-Backbone interact. energy: -0.101 local terms energy: -135.020861 where: bonds (distance) C4'-P energy: -18.073 bonds (distance) P-C4' energy: -26.811 flat angles C4'-P-C4' energy: -28.819 flat angles P-C4'-P energy: -18.866 tors. eta vs tors. theta energy: -42.453 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: 3 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -464.005057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.005057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.514973 (E_RNA) where: Base-Base interactions energy: -341.619 where: short stacking energy: -125.518 Base-Backbone interact. energy: 0.156 local terms energy: -127.051737 where: bonds (distance) C4'-P energy: -25.448 bonds (distance) P-C4' energy: -24.438 flat angles C4'-P-C4' energy: -25.083 flat angles P-C4'-P energy: -19.256 tors. eta vs tors. theta energy: -32.828 Dist. restrs. and SS energy: 4.510 (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: 10 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -509.547107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.547107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.383598 (E_RNA) where: Base-Base interactions energy: -384.939 where: short stacking energy: -147.360 Base-Backbone interact. energy: -0.082 local terms energy: -125.362508 where: bonds (distance) C4'-P energy: -15.043 bonds (distance) P-C4' energy: -22.960 flat angles C4'-P-C4' energy: -24.751 flat angles P-C4'-P energy: -20.986 tors. eta vs tors. theta energy: -41.622 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: 6 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -495.261065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.261065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.691832 (E_RNA) where: Base-Base interactions energy: -355.673 where: short stacking energy: -128.825 Base-Backbone interact. energy: -1.112 local terms energy: -139.906775 where: bonds (distance) C4'-P energy: -30.119 bonds (distance) P-C4' energy: -28.213 flat angles C4'-P-C4' energy: -27.980 flat angles P-C4'-P energy: -18.491 tors. eta vs tors. theta energy: -35.104 Dist. restrs. and SS energy: 1.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -604.288453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.288453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.372998 (E_RNA) where: Base-Base interactions energy: -445.729 where: short stacking energy: -169.871 Base-Backbone interact. energy: -0.001 local terms energy: -158.642918 where: bonds (distance) C4'-P energy: -21.760 bonds (distance) P-C4' energy: -31.378 flat angles C4'-P-C4' energy: -32.829 flat angles P-C4'-P energy: -21.808 tors. eta vs tors. theta energy: -50.868 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: 1 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -609.232190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.232190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.461775 (E_RNA) where: Base-Base interactions energy: -436.827 where: short stacking energy: -169.978 Base-Backbone interact. energy: -0.001 local terms energy: -172.633624 where: bonds (distance) C4'-P energy: -31.055 bonds (distance) P-C4' energy: -31.059 flat angles C4'-P-C4' energy: -34.360 flat angles P-C4'-P energy: -24.450 tors. eta vs tors. theta energy: -51.710 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -587.816989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.816989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.060689 (E_RNA) where: Base-Base interactions energy: -429.806 where: short stacking energy: -165.067 Base-Backbone interact. energy: -0.002 local terms energy: -158.253394 where: bonds (distance) C4'-P energy: -26.753 bonds (distance) P-C4' energy: -27.418 flat angles C4'-P-C4' energy: -31.037 flat angles P-C4'-P energy: -25.309 tors. eta vs tors. theta energy: -47.737 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -562.600987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.600987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.978170 (E_RNA) where: Base-Base interactions energy: -419.903 where: short stacking energy: -152.945 Base-Backbone interact. energy: 0.273 local terms energy: -143.348383 where: bonds (distance) C4'-P energy: -24.426 bonds (distance) P-C4' energy: -27.412 flat angles C4'-P-C4' energy: -29.150 flat angles P-C4'-P energy: -17.954 tors. eta vs tors. theta energy: -44.407 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: 2 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -540.256687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.256687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.460832 (E_RNA) where: Base-Base interactions energy: -402.477 where: short stacking energy: -154.273 Base-Backbone interact. energy: -0.041 local terms energy: -137.942138 where: bonds (distance) C4'-P energy: -26.507 bonds (distance) P-C4' energy: -28.820 flat angles C4'-P-C4' energy: -20.484 flat angles P-C4'-P energy: -21.842 tors. eta vs tors. theta energy: -40.289 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: 4 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -538.656019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.656019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.163496 (E_RNA) where: Base-Base interactions energy: -394.502 where: short stacking energy: -149.580 Base-Backbone interact. energy: 1.346 local terms energy: -146.007100 where: bonds (distance) C4'-P energy: -21.041 bonds (distance) P-C4' energy: -34.095 flat angles C4'-P-C4' energy: -28.762 flat angles P-C4'-P energy: -22.304 tors. eta vs tors. theta energy: -39.805 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -522.543281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.543281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.354704 (E_RNA) where: Base-Base interactions energy: -382.848 where: short stacking energy: -143.197 Base-Backbone interact. energy: -0.377 local terms energy: -140.129415 where: bonds (distance) C4'-P energy: -22.981 bonds (distance) P-C4' energy: -23.085 flat angles C4'-P-C4' energy: -32.231 flat angles P-C4'-P energy: -24.280 tors. eta vs tors. theta energy: -37.552 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -524.849300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.849300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.253734 (E_RNA) where: Base-Base interactions energy: -395.187 where: short stacking energy: -146.356 Base-Backbone interact. energy: 0.300 local terms energy: -130.366130 where: bonds (distance) C4'-P energy: -27.431 bonds (distance) P-C4' energy: -24.821 flat angles C4'-P-C4' energy: -20.819 flat angles P-C4'-P energy: -17.557 tors. eta vs tors. theta energy: -39.739 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -450.027293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.027293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.457658 (E_RNA) where: Base-Base interactions energy: -341.098 where: short stacking energy: -117.986 Base-Backbone interact. energy: 0.719 local terms energy: -115.078493 where: bonds (distance) C4'-P energy: -24.266 bonds (distance) P-C4' energy: -19.326 flat angles C4'-P-C4' energy: -26.023 flat angles P-C4'-P energy: -11.959 tors. eta vs tors. theta energy: -33.505 Dist. restrs. and SS energy: 5.430 (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: 6 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -472.870183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.870183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.132192 (E_RNA) where: Base-Base interactions energy: -367.478 where: short stacking energy: -136.939 Base-Backbone interact. energy: -0.328 local terms energy: -109.326808 where: bonds (distance) C4'-P energy: -14.683 bonds (distance) P-C4' energy: -18.547 flat angles C4'-P-C4' energy: -26.358 flat angles P-C4'-P energy: -13.494 tors. eta vs tors. theta energy: -36.245 Dist. restrs. and SS energy: 4.262 (S_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: 220 Temperature: 0.900000 Total energy: -612.285882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.285882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.498255 (E_RNA) where: Base-Base interactions energy: -440.731 where: short stacking energy: -172.739 Base-Backbone interact. energy: -0.005 local terms energy: -171.762228 where: bonds (distance) C4'-P energy: -27.424 bonds (distance) P-C4' energy: -30.474 flat angles C4'-P-C4' energy: -35.849 flat angles P-C4'-P energy: -28.145 tors. eta vs tors. theta energy: -49.870 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -595.693787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.693787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.214954 (E_RNA) where: Base-Base interactions energy: -433.686 where: short stacking energy: -166.701 Base-Backbone interact. energy: -0.156 local terms energy: -162.373230 where: bonds (distance) C4'-P energy: -32.429 bonds (distance) P-C4' energy: -28.533 flat angles C4'-P-C4' energy: -30.894 flat angles P-C4'-P energy: -22.529 tors. eta vs tors. theta energy: -47.989 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: 3, replica: 5 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -568.501846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.501846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.195604 (E_RNA) where: Base-Base interactions energy: -417.703 where: short stacking energy: -154.848 Base-Backbone interact. energy: -0.874 local terms energy: -150.618730 where: bonds (distance) C4'-P energy: -27.054 bonds (distance) P-C4' energy: -29.376 flat angles C4'-P-C4' energy: -28.024 flat angles P-C4'-P energy: -23.298 tors. eta vs tors. theta energy: -42.867 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: 4, replica: 9 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -575.966005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.966005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.322546 (E_RNA) where: Base-Base interactions energy: -427.441 where: short stacking energy: -165.278 Base-Backbone interact. energy: -0.165 local terms energy: -148.717258 where: bonds (distance) C4'-P energy: -26.639 bonds (distance) P-C4' energy: -32.835 flat angles C4'-P-C4' energy: -25.637 flat angles P-C4'-P energy: -16.193 tors. eta vs tors. theta energy: -47.412 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -537.353139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.353139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.075931 (E_RNA) where: Base-Base interactions energy: -402.413 where: short stacking energy: -148.689 Base-Backbone interact. energy: 3.088 local terms energy: -138.841088 where: bonds (distance) C4'-P energy: -22.187 bonds (distance) P-C4' energy: -22.540 flat angles C4'-P-C4' energy: -28.922 flat angles P-C4'-P energy: -24.897 tors. eta vs tors. theta energy: -40.295 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -529.048760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.048760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.525380 (E_RNA) where: Base-Base interactions energy: -397.676 where: short stacking energy: -147.334 Base-Backbone interact. energy: -0.556 local terms energy: -131.293602 where: bonds (distance) C4'-P energy: -21.068 bonds (distance) P-C4' energy: -20.690 flat angles C4'-P-C4' energy: -29.053 flat angles P-C4'-P energy: -20.985 tors. eta vs tors. theta energy: -39.497 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: 10 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -530.533340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.533340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.134320 (E_RNA) where: Base-Base interactions energy: -392.915 where: short stacking energy: -144.804 Base-Backbone interact. energy: 4.075 local terms energy: -142.294925 where: bonds (distance) C4'-P energy: -29.708 bonds (distance) P-C4' energy: -21.922 flat angles C4'-P-C4' energy: -26.623 flat angles P-C4'-P energy: -22.582 tors. eta vs tors. theta energy: -41.460 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: 8 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -518.108199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.108199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.514038 (E_RNA) where: Base-Base interactions energy: -388.903 where: short stacking energy: -141.748 Base-Backbone interact. energy: 0.160 local terms energy: -129.770736 where: bonds (distance) C4'-P energy: -20.539 bonds (distance) P-C4' energy: -23.200 flat angles C4'-P-C4' energy: -26.929 flat angles P-C4'-P energy: -18.871 tors. eta vs tors. theta energy: -40.232 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -476.268018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.268018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.768231 (E_RNA) where: Base-Base interactions energy: -349.183 where: short stacking energy: -126.793 Base-Backbone interact. energy: -0.470 local terms energy: -134.324118 where: bonds (distance) C4'-P energy: -21.696 bonds (distance) P-C4' energy: -24.099 flat angles C4'-P-C4' energy: -28.329 flat angles P-C4'-P energy: -22.099 tors. eta vs tors. theta energy: -38.101 Dist. restrs. and SS energy: 5.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.209 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -447.925302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.925302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.000086 (E_RNA) where: Base-Base interactions energy: -332.552 where: short stacking energy: -120.241 Base-Backbone interact. energy: -0.098 local terms energy: -119.350448 where: bonds (distance) C4'-P energy: -27.858 bonds (distance) P-C4' energy: -15.573 flat angles C4'-P-C4' energy: -28.565 flat angles P-C4'-P energy: -16.599 tors. eta vs tors. theta energy: -30.755 Dist. restrs. and SS energy: 4.075 (S_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: 221 Temperature: 0.900000 Total energy: -602.206025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.206025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.489119 (E_RNA) where: Base-Base interactions energy: -444.795 where: short stacking energy: -174.833 Base-Backbone interact. energy: -0.615 local terms energy: -157.078791 where: bonds (distance) C4'-P energy: -21.602 bonds (distance) P-C4' energy: -29.103 flat angles C4'-P-C4' energy: -31.286 flat angles P-C4'-P energy: -25.476 tors. eta vs tors. theta energy: -49.612 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: 7 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -600.260456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.260456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.653001 (E_RNA) where: Base-Base interactions energy: -441.309 where: short stacking energy: -172.619 Base-Backbone interact. energy: -0.281 local terms energy: -159.063235 where: bonds (distance) C4'-P energy: -27.208 bonds (distance) P-C4' energy: -25.013 flat angles C4'-P-C4' energy: -32.118 flat angles P-C4'-P energy: -24.090 tors. eta vs tors. theta energy: -50.635 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: 5 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -567.887531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.887531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.378873 (E_RNA) where: Base-Base interactions energy: -424.767 where: short stacking energy: -157.230 Base-Backbone interact. energy: -0.634 local terms energy: -142.977425 where: bonds (distance) C4'-P energy: -23.689 bonds (distance) P-C4' energy: -24.495 flat angles C4'-P-C4' energy: -25.897 flat angles P-C4'-P energy: -23.979 tors. eta vs tors. theta energy: -44.918 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -581.290213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.290213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.037984 (E_RNA) where: Base-Base interactions energy: -433.433 where: short stacking energy: -171.170 Base-Backbone interact. energy: -0.004 local terms energy: -148.600724 where: bonds (distance) C4'-P energy: -23.270 bonds (distance) P-C4' energy: -26.209 flat angles C4'-P-C4' energy: -28.184 flat angles P-C4'-P energy: -21.157 tors. eta vs tors. theta energy: -49.781 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: 5, replica: 2 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -548.928828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.928828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.094173 (E_RNA) where: Base-Base interactions energy: -407.140 where: short stacking energy: -152.256 Base-Backbone interact. energy: -0.307 local terms energy: -141.911492 where: bonds (distance) C4'-P energy: -19.725 bonds (distance) P-C4' energy: -26.852 flat angles C4'-P-C4' energy: -27.131 flat angles P-C4'-P energy: -26.344 tors. eta vs tors. theta energy: -41.859 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.265 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -536.862570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.862570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.193787 (E_RNA) where: Base-Base interactions energy: -400.916 where: short stacking energy: -151.283 Base-Backbone interact. energy: -0.116 local terms energy: -136.161264 where: bonds (distance) C4'-P energy: -19.693 bonds (distance) P-C4' energy: -25.206 flat angles C4'-P-C4' energy: -28.445 flat angles P-C4'-P energy: -23.879 tors. eta vs tors. theta energy: -38.939 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -534.941694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.941694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.113499 (E_RNA) where: Base-Base interactions energy: -389.723 where: short stacking energy: -144.655 Base-Backbone interact. energy: 1.091 local terms energy: -147.482023 where: bonds (distance) C4'-P energy: -25.580 bonds (distance) P-C4' energy: -28.662 flat angles C4'-P-C4' energy: -28.647 flat angles P-C4'-P energy: -24.193 tors. eta vs tors. theta energy: -40.400 Dist. restrs. and SS energy: 1.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -518.207473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.207473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.782556 (E_RNA) where: Base-Base interactions energy: -391.467 where: short stacking energy: -147.909 Base-Backbone interact. energy: 0.156 local terms energy: -127.471399 where: bonds (distance) C4'-P energy: -18.745 bonds (distance) P-C4' energy: -14.359 flat angles C4'-P-C4' energy: -28.406 flat angles P-C4'-P energy: -23.301 tors. eta vs tors. theta energy: -42.660 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: 6 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -476.826212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.826212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.368465 (E_RNA) where: Base-Base interactions energy: -364.241 where: short stacking energy: -136.349 Base-Backbone interact. energy: 1.161 local terms energy: -117.561117 where: bonds (distance) C4'-P energy: -26.405 bonds (distance) P-C4' energy: -16.208 flat angles C4'-P-C4' energy: -25.967 flat angles P-C4'-P energy: -13.662 tors. eta vs tors. theta energy: -35.319 Dist. restrs. and SS energy: 1.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.272 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -452.594005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.594005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.321628 (E_RNA) where: Base-Base interactions energy: -345.119 where: short stacking energy: -128.835 Base-Backbone interact. energy: 0.070 local terms energy: -113.272278 where: bonds (distance) C4'-P energy: -21.716 bonds (distance) P-C4' energy: -22.502 flat angles C4'-P-C4' energy: -23.045 flat angles P-C4'-P energy: -15.825 tors. eta vs tors. theta energy: -30.184 Dist. restrs. and SS energy: 5.728 (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: 7 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -611.282037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.282037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.902234 (E_RNA) where: Base-Base interactions energy: -441.176 where: short stacking energy: -172.696 Base-Backbone interact. energy: -0.123 local terms energy: -171.627212 where: bonds (distance) C4'-P energy: -31.831 bonds (distance) P-C4' energy: -31.050 flat angles C4'-P-C4' energy: -31.292 flat angles P-C4'-P energy: -26.449 tors. eta vs tors. theta energy: -51.004 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.024 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -594.970605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.970605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.102144 (E_RNA) where: Base-Base interactions energy: -440.520 where: short stacking energy: -168.062 Base-Backbone interact. energy: -0.014 local terms energy: -155.056562 where: bonds (distance) C4'-P energy: -24.566 bonds (distance) P-C4' energy: -26.996 flat angles C4'-P-C4' energy: -31.368 flat angles P-C4'-P energy: -22.064 tors. eta vs tors. theta energy: -50.063 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.489 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -594.738083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.738083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.100911 (E_RNA) where: Base-Base interactions energy: -430.642 where: short stacking energy: -166.266 Base-Backbone interact. energy: -0.004 local terms energy: -164.455251 where: bonds (distance) C4'-P energy: -28.699 bonds (distance) P-C4' energy: -28.661 flat angles C4'-P-C4' energy: -33.659 flat angles P-C4'-P energy: -24.751 tors. eta vs tors. theta energy: -48.686 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -567.841623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.841623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.255798 (E_RNA) where: Base-Base interactions energy: -423.693 where: short stacking energy: -157.089 Base-Backbone interact. energy: -0.937 local terms energy: -143.626449 where: bonds (distance) C4'-P energy: -30.488 bonds (distance) P-C4' energy: -25.856 flat angles C4'-P-C4' energy: -24.686 flat angles P-C4'-P energy: -18.063 tors. eta vs tors. theta energy: -44.533 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: 5, replica: 2 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -540.367220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.367220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.626894 (E_RNA) where: Base-Base interactions energy: -398.639 where: short stacking energy: -151.115 Base-Backbone interact. energy: -0.205 local terms energy: -143.369850 where: bonds (distance) C4'-P energy: -25.605 bonds (distance) P-C4' energy: -24.257 flat angles C4'-P-C4' energy: -29.119 flat angles P-C4'-P energy: -25.771 tors. eta vs tors. theta energy: -38.617 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.587 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -543.290218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.290218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.103030 (E_RNA) where: Base-Base interactions energy: -400.898 where: short stacking energy: -151.323 Base-Backbone interact. energy: -0.929 local terms energy: -142.276243 where: bonds (distance) C4'-P energy: -28.006 bonds (distance) P-C4' energy: -25.993 flat angles C4'-P-C4' energy: -29.699 flat angles P-C4'-P energy: -17.092 tors. eta vs tors. theta energy: -41.486 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: 8 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -521.979067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.979067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.164424 (E_RNA) where: Base-Base interactions energy: -398.052 where: short stacking energy: -151.383 Base-Backbone interact. energy: 4.092 local terms energy: -128.297328 where: bonds (distance) C4'-P energy: -18.271 bonds (distance) P-C4' energy: -24.193 flat angles C4'-P-C4' energy: -25.822 flat angles P-C4'-P energy: -21.609 tors. eta vs tors. theta energy: -38.402 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -521.086444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.086444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.477275 (E_RNA) where: Base-Base interactions energy: -394.926 where: short stacking energy: -149.745 Base-Backbone interact. energy: -0.795 local terms energy: -125.755800 where: bonds (distance) C4'-P energy: -12.918 bonds (distance) P-C4' energy: -29.215 flat angles C4'-P-C4' energy: -26.238 flat angles P-C4'-P energy: -17.677 tors. eta vs tors. theta energy: -39.707 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: 222 Temperature: 1.300000 Total energy: -486.482403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.482403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.057332 (E_RNA) where: Base-Base interactions energy: -362.881 where: short stacking energy: -133.252 Base-Backbone interact. energy: 1.029 local terms energy: -127.728582 where: bonds (distance) C4'-P energy: -14.525 bonds (distance) P-C4' energy: -28.006 flat angles C4'-P-C4' energy: -24.657 flat angles P-C4'-P energy: -18.365 tors. eta vs tors. theta energy: -42.176 Dist. restrs. and SS energy: 1.575 (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: 222 Temperature: 1.350000 Total energy: -428.394414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.394414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.307192 (E_RNA) where: Base-Base interactions energy: -326.053 where: short stacking energy: -120.794 Base-Backbone interact. energy: 5.946 local terms energy: -112.199535 where: bonds (distance) C4'-P energy: -25.761 bonds (distance) P-C4' energy: -20.237 flat angles C4'-P-C4' energy: -22.801 flat angles P-C4'-P energy: -12.719 tors. eta vs tors. theta energy: -30.682 Dist. restrs. and SS energy: 3.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -610.762646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.762646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.825706 (E_RNA) where: Base-Base interactions energy: -448.605 where: short stacking energy: -170.543 Base-Backbone interact. energy: -0.003 local terms energy: -162.217700 where: bonds (distance) C4'-P energy: -28.188 bonds (distance) P-C4' energy: -25.316 flat angles C4'-P-C4' energy: -30.371 flat angles P-C4'-P energy: -25.773 tors. eta vs tors. theta energy: -52.569 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: 2, replica: 9 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -593.703908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.703908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.346860 (E_RNA) where: Base-Base interactions energy: -439.837 where: short stacking energy: -171.185 Base-Backbone interact. energy: -0.001 local terms energy: -154.508674 where: bonds (distance) C4'-P energy: -28.427 bonds (distance) P-C4' energy: -25.954 flat angles C4'-P-C4' energy: -27.299 flat angles P-C4'-P energy: -22.684 tors. eta vs tors. theta energy: -50.145 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: 3, replica: 1 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -587.435644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.435644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.717777 (E_RNA) where: Base-Base interactions energy: -427.668 where: short stacking energy: -165.209 Base-Backbone interact. energy: -0.001 local terms energy: -161.898119 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -30.716 flat angles C4'-P-C4' energy: -31.727 flat angles P-C4'-P energy: -24.837 tors. eta vs tors. theta energy: -48.872 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.850 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -563.173499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.173499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.369013 (E_RNA) where: Base-Base interactions energy: -412.441 where: short stacking energy: -156.077 Base-Backbone interact. energy: 0.260 local terms energy: -151.188529 where: bonds (distance) C4'-P energy: -25.430 bonds (distance) P-C4' energy: -32.453 flat angles C4'-P-C4' energy: -30.247 flat angles P-C4'-P energy: -19.900 tors. eta vs tors. theta energy: -43.159 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: 2 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -546.019493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.019493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.143469 (E_RNA) where: Base-Base interactions energy: -407.471 where: short stacking energy: -155.192 Base-Backbone interact. energy: 2.147 local terms energy: -141.420715 where: bonds (distance) C4'-P energy: -20.089 bonds (distance) P-C4' energy: -27.670 flat angles C4'-P-C4' energy: -28.606 flat angles P-C4'-P energy: -22.481 tors. eta vs tors. theta energy: -42.575 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.601 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -542.021898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.021898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.232165 (E_RNA) where: Base-Base interactions energy: -404.432 where: short stacking energy: -149.089 Base-Backbone interact. energy: 0.437 local terms energy: -138.237430 where: bonds (distance) C4'-P energy: -20.900 bonds (distance) P-C4' energy: -25.493 flat angles C4'-P-C4' energy: -28.140 flat angles P-C4'-P energy: -24.287 tors. eta vs tors. theta energy: -39.418 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: 10 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -523.718980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.718980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.230090 (E_RNA) where: Base-Base interactions energy: -382.760 where: short stacking energy: -145.826 Base-Backbone interact. energy: 1.819 local terms energy: -143.289086 where: bonds (distance) C4'-P energy: -28.863 bonds (distance) P-C4' energy: -24.499 flat angles C4'-P-C4' energy: -28.877 flat angles P-C4'-P energy: -19.120 tors. eta vs tors. theta energy: -41.931 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -530.440586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.440586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.216262 (E_RNA) where: Base-Base interactions energy: -395.505 where: short stacking energy: -145.238 Base-Backbone interact. energy: 1.263 local terms energy: -136.974598 where: bonds (distance) C4'-P energy: -26.202 bonds (distance) P-C4' energy: -23.011 flat angles C4'-P-C4' energy: -25.842 flat angles P-C4'-P energy: -23.164 tors. eta vs tors. theta energy: -38.756 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -480.781352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.781352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.881562 (E_RNA) where: Base-Base interactions energy: -357.756 where: short stacking energy: -132.936 Base-Backbone interact. energy: -0.285 local terms energy: -128.971340 where: bonds (distance) C4'-P energy: -21.902 bonds (distance) P-C4' energy: -27.746 flat angles C4'-P-C4' energy: -27.474 flat angles P-C4'-P energy: -11.117 tors. eta vs tors. theta energy: -40.733 Dist. restrs. and SS energy: 6.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -433.543498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.543498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.634393 (E_RNA) where: Base-Base interactions energy: -331.155 where: short stacking energy: -119.709 Base-Backbone interact. energy: 3.651 local terms energy: -111.131101 where: bonds (distance) C4'-P energy: -11.143 bonds (distance) P-C4' energy: -26.698 flat angles C4'-P-C4' energy: -23.028 flat angles P-C4'-P energy: -19.038 tors. eta vs tors. theta energy: -31.222 Dist. restrs. and SS energy: 5.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -607.982823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.982823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.362498 (E_RNA) where: Base-Base interactions energy: -442.579 where: short stacking energy: -170.669 Base-Backbone interact. energy: -0.004 local terms energy: -165.779533 where: bonds (distance) C4'-P energy: -31.754 bonds (distance) P-C4' energy: -30.897 flat angles C4'-P-C4' energy: -31.134 flat angles P-C4'-P energy: -22.254 tors. eta vs tors. theta energy: -49.741 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -597.422988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.422988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.841618 (E_RNA) where: Base-Base interactions energy: -439.879 where: short stacking energy: -167.233 Base-Backbone interact. energy: -0.042 local terms energy: -157.920507 where: bonds (distance) C4'-P energy: -19.436 bonds (distance) P-C4' energy: -30.723 flat angles C4'-P-C4' energy: -32.486 flat angles P-C4'-P energy: -26.096 tors. eta vs tors. theta energy: -49.179 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: 3, replica: 5 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -572.334260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.334260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.573091 (E_RNA) where: Base-Base interactions energy: -415.439 where: short stacking energy: -151.964 Base-Backbone interact. energy: -0.804 local terms energy: -156.330580 where: bonds (distance) C4'-P energy: -26.872 bonds (distance) P-C4' energy: -30.752 flat angles C4'-P-C4' energy: -32.856 flat angles P-C4'-P energy: -21.642 tors. eta vs tors. theta energy: -44.208 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: 1 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -576.477090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.477090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.818750 (E_RNA) where: Base-Base interactions energy: -426.919 where: short stacking energy: -165.502 Base-Backbone interact. energy: -0.007 local terms energy: -152.206192 where: bonds (distance) C4'-P energy: -22.483 bonds (distance) P-C4' energy: -28.600 flat angles C4'-P-C4' energy: -30.976 flat angles P-C4'-P energy: -22.263 tors. eta vs tors. theta energy: -47.884 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.314 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -535.144440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.144440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.347092 (E_RNA) where: Base-Base interactions energy: -391.039 where: short stacking energy: -148.783 Base-Backbone interact. energy: -0.066 local terms energy: -144.242518 where: bonds (distance) C4'-P energy: -22.398 bonds (distance) P-C4' energy: -27.637 flat angles C4'-P-C4' energy: -30.246 flat angles P-C4'-P energy: -23.415 tors. eta vs tors. theta energy: -40.546 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: 2 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -530.581238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.581238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.380665 (E_RNA) where: Base-Base interactions energy: -393.535 where: short stacking energy: -144.636 Base-Backbone interact. energy: -0.072 local terms energy: -137.773561 where: bonds (distance) C4'-P energy: -24.061 bonds (distance) P-C4' energy: -23.905 flat angles C4'-P-C4' energy: -29.255 flat angles P-C4'-P energy: -18.996 tors. eta vs tors. theta energy: -41.557 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: 7, replica: 10 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -533.077738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.077738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.501893 (E_RNA) where: Base-Base interactions energy: -397.071 where: short stacking energy: -141.677 Base-Backbone interact. energy: -0.042 local terms energy: -136.388114 where: bonds (distance) C4'-P energy: -18.888 bonds (distance) P-C4' energy: -32.115 flat angles C4'-P-C4' energy: -25.890 flat angles P-C4'-P energy: -20.941 tors. eta vs tors. theta energy: -38.554 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -518.799918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.799918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.287019 (E_RNA) where: Base-Base interactions energy: -382.769 where: short stacking energy: -144.425 Base-Backbone interact. energy: 0.875 local terms energy: -137.392652 where: bonds (distance) C4'-P energy: -25.237 bonds (distance) P-C4' energy: -21.876 flat angles C4'-P-C4' energy: -29.229 flat angles P-C4'-P energy: -20.820 tors. eta vs tors. theta energy: -40.231 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -483.883519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.883519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.404796 (E_RNA) where: Base-Base interactions energy: -356.498 where: short stacking energy: -131.072 Base-Backbone interact. energy: -0.244 local terms energy: -133.662106 where: bonds (distance) C4'-P energy: -26.536 bonds (distance) P-C4' energy: -24.604 flat angles C4'-P-C4' energy: -28.512 flat angles P-C4'-P energy: -15.333 tors. eta vs tors. theta energy: -38.678 Dist. restrs. and SS energy: 6.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -433.003189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.003189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.219437 (E_RNA) where: Base-Base interactions energy: -320.979 where: short stacking energy: -120.677 Base-Backbone interact. energy: 7.025 local terms energy: -125.265665 where: bonds (distance) C4'-P energy: -21.393 bonds (distance) P-C4' energy: -27.945 flat angles C4'-P-C4' energy: -22.807 flat angles P-C4'-P energy: -18.458 tors. eta vs tors. theta energy: -34.663 Dist. restrs. and SS energy: 6.216 (S_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: 225 Temperature: 0.900000 Total energy: -606.333778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.333778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.479945 (E_RNA) where: Base-Base interactions energy: -448.940 where: short stacking energy: -173.693 Base-Backbone interact. energy: -0.631 local terms energy: -156.908849 where: bonds (distance) C4'-P energy: -24.156 bonds (distance) P-C4' energy: -28.668 flat angles C4'-P-C4' energy: -30.471 flat angles P-C4'-P energy: -24.709 tors. eta vs tors. theta energy: -48.905 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -572.896849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.896849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.113893 (E_RNA) where: Base-Base interactions energy: -415.571 where: short stacking energy: -153.166 Base-Backbone interact. energy: -0.713 local terms energy: -156.830403 where: bonds (distance) C4'-P energy: -31.007 bonds (distance) P-C4' energy: -31.128 flat angles C4'-P-C4' energy: -27.536 flat angles P-C4'-P energy: -22.547 tors. eta vs tors. theta energy: -44.612 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: 9 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -590.777832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.777832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.377299 (E_RNA) where: Base-Base interactions energy: -425.843 where: short stacking energy: -173.499 Base-Backbone interact. energy: -0.078 local terms energy: -165.455899 where: bonds (distance) C4'-P energy: -23.957 bonds (distance) P-C4' energy: -31.790 flat angles C4'-P-C4' energy: -35.111 flat angles P-C4'-P energy: -22.393 tors. eta vs tors. theta energy: -52.205 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: 4, replica: 1 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -588.314422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.314422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.450754 (E_RNA) where: Base-Base interactions energy: -431.708 where: short stacking energy: -171.858 Base-Backbone interact. energy: -0.002 local terms energy: -158.514403 where: bonds (distance) C4'-P energy: -27.039 bonds (distance) P-C4' energy: -21.144 flat angles C4'-P-C4' energy: -34.364 flat angles P-C4'-P energy: -23.458 tors. eta vs tors. theta energy: -52.510 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.774 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -550.018113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.018113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.460749 (E_RNA) where: Base-Base interactions energy: -411.510 where: short stacking energy: -155.116 Base-Backbone interact. energy: 3.410 local terms energy: -142.361150 where: bonds (distance) C4'-P energy: -26.889 bonds (distance) P-C4' energy: -29.344 flat angles C4'-P-C4' energy: -26.225 flat angles P-C4'-P energy: -17.168 tors. eta vs tors. theta energy: -42.735 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: 10 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -535.101892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.101892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.397475 (E_RNA) where: Base-Base interactions energy: -398.209 where: short stacking energy: -142.196 Base-Backbone interact. energy: 0.440 local terms energy: -137.628643 where: bonds (distance) C4'-P energy: -25.059 bonds (distance) P-C4' energy: -30.993 flat angles C4'-P-C4' energy: -28.072 flat angles P-C4'-P energy: -14.967 tors. eta vs tors. theta energy: -38.537 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -529.483973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.483973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.700995 (E_RNA) where: Base-Base interactions energy: -399.370 where: short stacking energy: -150.183 Base-Backbone interact. energy: 0.709 local terms energy: -131.040009 where: bonds (distance) C4'-P energy: -25.984 bonds (distance) P-C4' energy: -25.227 flat angles C4'-P-C4' energy: -21.677 flat angles P-C4'-P energy: -20.091 tors. eta vs tors. theta energy: -38.061 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -513.209209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.209209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.212397 (E_RNA) where: Base-Base interactions energy: -380.861 where: short stacking energy: -135.215 Base-Backbone interact. energy: 0.292 local terms energy: -133.643592 where: bonds (distance) C4'-P energy: -22.740 bonds (distance) P-C4' energy: -25.954 flat angles C4'-P-C4' energy: -25.628 flat angles P-C4'-P energy: -24.211 tors. eta vs tors. theta energy: -35.110 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -468.580503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.580503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.012395 (E_RNA) where: Base-Base interactions energy: -354.709 where: short stacking energy: -126.767 Base-Backbone interact. energy: -0.725 local terms energy: -116.578205 where: bonds (distance) C4'-P energy: -22.432 bonds (distance) P-C4' energy: -22.118 flat angles C4'-P-C4' energy: -24.594 flat angles P-C4'-P energy: -13.125 tors. eta vs tors. theta energy: -34.309 Dist. restrs. and SS energy: 3.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -409.661603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.661603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.121991 (E_RNA) where: Base-Base interactions energy: -302.754 where: short stacking energy: -113.142 Base-Backbone interact. energy: -0.045 local terms energy: -115.323817 where: bonds (distance) C4'-P energy: -14.890 bonds (distance) P-C4' energy: -29.021 flat angles C4'-P-C4' energy: -24.681 flat angles P-C4'-P energy: -14.694 tors. eta vs tors. theta energy: -32.038 Dist. restrs. and SS energy: 8.460 (S_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: 226 Temperature: 0.900000 Total energy: -603.252214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.252214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.575854 (E_RNA) where: Base-Base interactions energy: -435.765 where: short stacking energy: -171.039 Base-Backbone interact. energy: -0.123 local terms energy: -167.687027 where: bonds (distance) C4'-P energy: -28.970 bonds (distance) P-C4' energy: -32.401 flat angles C4'-P-C4' energy: -33.069 flat angles P-C4'-P energy: -23.839 tors. eta vs tors. theta energy: -49.409 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: 2, replica: 5 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -584.711233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.711233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.153487 (E_RNA) where: Base-Base interactions energy: -430.523 where: short stacking energy: -162.089 Base-Backbone interact. energy: -0.269 local terms energy: -154.361896 where: bonds (distance) C4'-P energy: -26.632 bonds (distance) P-C4' energy: -29.840 flat angles C4'-P-C4' energy: -29.413 flat angles P-C4'-P energy: -23.465 tors. eta vs tors. theta energy: -45.013 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -594.483412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.483412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.618751 (E_RNA) where: Base-Base interactions energy: -441.793 where: short stacking energy: -170.787 Base-Backbone interact. energy: -0.000 local terms energy: -152.868914 where: bonds (distance) C4'-P energy: -19.543 bonds (distance) P-C4' energy: -26.497 flat angles C4'-P-C4' energy: -33.187 flat angles P-C4'-P energy: -23.743 tors. eta vs tors. theta energy: -49.899 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -589.292681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.292681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.408433 (E_RNA) where: Base-Base interactions energy: -436.737 where: short stacking energy: -171.372 Base-Backbone interact. energy: -0.001 local terms energy: -153.101318 where: bonds (distance) C4'-P energy: -26.503 bonds (distance) P-C4' energy: -22.505 flat angles C4'-P-C4' energy: -32.079 flat angles P-C4'-P energy: -22.487 tors. eta vs tors. theta energy: -49.527 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.431 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -543.717406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.717406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.069416 (E_RNA) where: Base-Base interactions energy: -396.015 where: short stacking energy: -146.283 Base-Backbone interact. energy: 1.006 local terms energy: -149.059921 where: bonds (distance) C4'-P energy: -28.968 bonds (distance) P-C4' energy: -26.899 flat angles C4'-P-C4' energy: -27.343 flat angles P-C4'-P energy: -24.271 tors. eta vs tors. theta energy: -41.579 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: 10 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -547.949745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.949745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.104560 (E_RNA) where: Base-Base interactions energy: -411.615 where: short stacking energy: -155.098 Base-Backbone interact. energy: 6.213 local terms energy: -142.702358 where: bonds (distance) C4'-P energy: -23.261 bonds (distance) P-C4' energy: -28.050 flat angles C4'-P-C4' energy: -29.519 flat angles P-C4'-P energy: -22.698 tors. eta vs tors. theta energy: -39.174 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -525.178592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.178592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.728166 (E_RNA) where: Base-Base interactions energy: -397.562 where: short stacking energy: -150.096 Base-Backbone interact. energy: 3.581 local terms energy: -131.747363 where: bonds (distance) C4'-P energy: -27.879 bonds (distance) P-C4' energy: -21.830 flat angles C4'-P-C4' energy: -26.594 flat angles P-C4'-P energy: -15.421 tors. eta vs tors. theta energy: -40.022 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: 8, replica: 2 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -510.958416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.958416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.466895 (E_RNA) where: Base-Base interactions energy: -384.481 where: short stacking energy: -143.320 Base-Backbone interact. energy: -0.036 local terms energy: -126.949838 where: bonds (distance) C4'-P energy: -24.712 bonds (distance) P-C4' energy: -22.351 flat angles C4'-P-C4' energy: -21.904 flat angles P-C4'-P energy: -15.801 tors. eta vs tors. theta energy: -42.183 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -431.690630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.690630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.794721 (E_RNA) where: Base-Base interactions energy: -321.011 where: short stacking energy: -109.671 Base-Backbone interact. energy: 0.803 local terms energy: -120.587087 where: bonds (distance) C4'-P energy: -28.526 bonds (distance) P-C4' energy: -21.866 flat angles C4'-P-C4' energy: -20.057 flat angles P-C4'-P energy: -17.292 tors. eta vs tors. theta energy: -32.846 Dist. restrs. and SS energy: 9.104 (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: 6 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -462.042411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.042411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.655016 (E_RNA) where: Base-Base interactions energy: -340.794 where: short stacking energy: -131.632 Base-Backbone interact. energy: -1.073 local terms energy: -122.788492 where: bonds (distance) C4'-P energy: -21.273 bonds (distance) P-C4' energy: -30.048 flat angles C4'-P-C4' energy: -25.573 flat angles P-C4'-P energy: -14.538 tors. eta vs tors. theta energy: -31.356 Dist. restrs. and SS energy: 2.613 (S_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: 227 Temperature: 0.900000 Total energy: -604.414680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.414680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.682976 (E_RNA) where: Base-Base interactions energy: -435.674 where: short stacking energy: -168.710 Base-Backbone interact. energy: -0.001 local terms energy: -169.008390 where: bonds (distance) C4'-P energy: -29.042 bonds (distance) P-C4' energy: -30.402 flat angles C4'-P-C4' energy: -34.356 flat angles P-C4'-P energy: -23.770 tors. eta vs tors. theta energy: -51.439 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: 227 Temperature: 0.950000 Total energy: -588.898993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.898993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.413756 (E_RNA) where: Base-Base interactions energy: -425.730 where: short stacking energy: -163.776 Base-Backbone interact. energy: -0.001 local terms energy: -163.683145 where: bonds (distance) C4'-P energy: -23.908 bonds (distance) P-C4' energy: -33.418 flat angles C4'-P-C4' energy: -32.022 flat angles P-C4'-P energy: -26.678 tors. eta vs tors. theta energy: -47.657 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: 3, replica: 5 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -574.342856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.342856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.557276 (E_RNA) where: Base-Base interactions energy: -414.663 where: short stacking energy: -157.993 Base-Backbone interact. energy: -1.364 local terms energy: -158.530284 where: bonds (distance) C4'-P energy: -24.658 bonds (distance) P-C4' energy: -31.555 flat angles C4'-P-C4' energy: -31.450 flat angles P-C4'-P energy: -24.725 tors. eta vs tors. theta energy: -46.142 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -586.214290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.214290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.434194 (E_RNA) where: Base-Base interactions energy: -426.545 where: short stacking energy: -163.780 Base-Backbone interact. energy: -0.004 local terms energy: -160.651777 where: bonds (distance) C4'-P energy: -26.115 bonds (distance) P-C4' energy: -29.728 flat angles C4'-P-C4' energy: -30.308 flat angles P-C4'-P energy: -24.002 tors. eta vs tors. theta energy: -50.499 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.766 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -539.285420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.285420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.836708 (E_RNA) where: Base-Base interactions energy: -401.919 where: short stacking energy: -154.830 Base-Backbone interact. energy: -0.469 local terms energy: -137.448868 where: bonds (distance) C4'-P energy: -17.325 bonds (distance) P-C4' energy: -31.763 flat angles C4'-P-C4' energy: -24.987 flat angles P-C4'-P energy: -22.567 tors. eta vs tors. theta energy: -40.806 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -536.141302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.141302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.793492 (E_RNA) where: Base-Base interactions energy: -392.707 where: short stacking energy: -150.359 Base-Backbone interact. energy: -1.248 local terms energy: -142.838384 where: bonds (distance) C4'-P energy: -25.624 bonds (distance) P-C4' energy: -23.567 flat angles C4'-P-C4' energy: -29.474 flat angles P-C4'-P energy: -22.203 tors. eta vs tors. theta energy: -41.971 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -517.537773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.537773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.184745 (E_RNA) where: Base-Base interactions energy: -386.272 where: short stacking energy: -140.820 Base-Backbone interact. energy: 1.243 local terms energy: -133.155873 where: bonds (distance) C4'-P energy: -20.597 bonds (distance) P-C4' energy: -26.414 flat angles C4'-P-C4' energy: -26.892 flat angles P-C4'-P energy: -19.267 tors. eta vs tors. theta energy: -39.986 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: 8, replica: 2 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -515.114152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.114152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.979590 (E_RNA) where: Base-Base interactions energy: -388.191 where: short stacking energy: -139.864 Base-Backbone interact. energy: 0.742 local terms energy: -128.530519 where: bonds (distance) C4'-P energy: -21.440 bonds (distance) P-C4' energy: -15.908 flat angles C4'-P-C4' energy: -31.099 flat angles P-C4'-P energy: -21.238 tors. eta vs tors. theta energy: -38.846 Dist. restrs. and SS energy: 0.865 (S_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: 227 Temperature: 1.300000 Total energy: -450.280812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.280812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.777893 (E_RNA) where: Base-Base interactions energy: -325.915 where: short stacking energy: -115.715 Base-Backbone interact. energy: -0.041 local terms energy: -128.821769 where: bonds (distance) C4'-P energy: -25.014 bonds (distance) P-C4' energy: -26.273 flat angles C4'-P-C4' energy: -29.401 flat angles P-C4'-P energy: -15.302 tors. eta vs tors. theta energy: -32.830 Dist. restrs. and SS energy: 4.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -485.554804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.554804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.146095 (E_RNA) where: Base-Base interactions energy: -364.124 where: short stacking energy: -127.548 Base-Backbone interact. energy: -0.257 local terms energy: -122.765105 where: bonds (distance) C4'-P energy: -21.568 bonds (distance) P-C4' energy: -24.029 flat angles C4'-P-C4' energy: -27.229 flat angles P-C4'-P energy: -14.931 tors. eta vs tors. theta energy: -35.008 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: 1, replica: 7 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -612.526299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.526299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.634756 (E_RNA) where: Base-Base interactions energy: -438.966 where: short stacking energy: -170.719 Base-Backbone interact. energy: -0.042 local terms energy: -173.627369 where: bonds (distance) C4'-P energy: -31.410 bonds (distance) P-C4' energy: -31.381 flat angles C4'-P-C4' energy: -32.768 flat angles P-C4'-P energy: -27.700 tors. eta vs tors. theta energy: -50.368 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -592.930175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.930175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.481531 (E_RNA) where: Base-Base interactions energy: -431.175 where: short stacking energy: -167.353 Base-Backbone interact. energy: -0.006 local terms energy: -163.053130 where: bonds (distance) C4'-P energy: -23.607 bonds (distance) P-C4' energy: -27.968 flat angles C4'-P-C4' energy: -32.844 flat angles P-C4'-P energy: -26.619 tors. eta vs tors. theta energy: -52.014 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.752 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -601.077305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.077305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.276085 (E_RNA) where: Base-Base interactions energy: -437.560 where: short stacking energy: -171.306 Base-Backbone interact. energy: -0.004 local terms energy: -166.632247 where: bonds (distance) C4'-P energy: -30.850 bonds (distance) P-C4' energy: -26.844 flat angles C4'-P-C4' energy: -31.685 flat angles P-C4'-P energy: -25.252 tors. eta vs tors. theta energy: -52.002 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.920 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -551.873440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.873440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.473442 (E_RNA) where: Base-Base interactions energy: -410.725 where: short stacking energy: -158.743 Base-Backbone interact. energy: -0.256 local terms energy: -141.491810 where: bonds (distance) C4'-P energy: -19.988 bonds (distance) P-C4' energy: -23.585 flat angles C4'-P-C4' energy: -29.733 flat angles P-C4'-P energy: -25.065 tors. eta vs tors. theta energy: -43.122 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: 5, replica: 4 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -542.764996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.764996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.836866 (E_RNA) where: Base-Base interactions energy: -405.340 where: short stacking energy: -153.634 Base-Backbone interact. energy: 0.697 local terms energy: -139.193571 where: bonds (distance) C4'-P energy: -19.408 bonds (distance) P-C4' energy: -25.555 flat angles C4'-P-C4' energy: -31.327 flat angles P-C4'-P energy: -23.469 tors. eta vs tors. theta energy: -39.434 Dist. restrs. and SS energy: 1.072 (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: 228 Temperature: 1.150000 Total energy: -539.810448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.810448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.808394 (E_RNA) where: Base-Base interactions energy: -397.992 where: short stacking energy: -155.602 Base-Backbone interact. energy: 1.984 local terms energy: -144.800337 where: bonds (distance) C4'-P energy: -25.126 bonds (distance) P-C4' energy: -31.822 flat angles C4'-P-C4' energy: -24.117 flat angles P-C4'-P energy: -21.207 tors. eta vs tors. theta energy: -42.527 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -514.624471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.624471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.884654 (E_RNA) where: Base-Base interactions energy: -378.484 where: short stacking energy: -141.743 Base-Backbone interact. energy: 2.673 local terms energy: -140.072931 where: bonds (distance) C4'-P energy: -23.165 bonds (distance) P-C4' energy: -29.006 flat angles C4'-P-C4' energy: -27.142 flat angles P-C4'-P energy: -19.240 tors. eta vs tors. theta energy: -41.520 Dist. restrs. and SS energy: 1.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -523.726345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.726345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.323610 (E_RNA) where: Base-Base interactions energy: -394.596 where: short stacking energy: -145.738 Base-Backbone interact. energy: 2.818 local terms energy: -132.545797 where: bonds (distance) C4'-P energy: -25.637 bonds (distance) P-C4' energy: -24.041 flat angles C4'-P-C4' energy: -28.228 flat angles P-C4'-P energy: -14.192 tors. eta vs tors. theta energy: -40.447 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: 6 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -484.529782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.529782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.078148 (E_RNA) where: Base-Base interactions energy: -349.533 where: short stacking energy: -126.374 Base-Backbone interact. energy: -0.335 local terms energy: -138.210455 where: bonds (distance) C4'-P energy: -21.482 bonds (distance) P-C4' energy: -26.859 flat angles C4'-P-C4' energy: -31.087 flat angles P-C4'-P energy: -22.296 tors. eta vs tors. theta energy: -36.485 Dist. restrs. and SS energy: 3.548 (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: 3 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -443.117117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.117117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.442457 (E_RNA) where: Base-Base interactions energy: -336.019 where: short stacking energy: -119.919 Base-Backbone interact. energy: 1.207 local terms energy: -110.630153 where: bonds (distance) C4'-P energy: -17.271 bonds (distance) P-C4' energy: -24.854 flat angles C4'-P-C4' energy: -23.667 flat angles P-C4'-P energy: -14.401 tors. eta vs tors. theta energy: -30.436 Dist. restrs. and SS energy: 2.325 (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: 7 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -608.958339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.958339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.025782 (E_RNA) where: Base-Base interactions energy: -439.485 where: short stacking energy: -168.301 Base-Backbone interact. energy: -0.009 local terms energy: -169.532073 where: bonds (distance) C4'-P energy: -32.441 bonds (distance) P-C4' energy: -31.974 flat angles C4'-P-C4' energy: -31.359 flat angles P-C4'-P energy: -23.581 tors. eta vs tors. theta energy: -50.177 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -607.542102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.542102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.580772 (E_RNA) where: Base-Base interactions energy: -441.352 where: short stacking energy: -166.282 Base-Backbone interact. energy: -0.000 local terms energy: -166.228289 where: bonds (distance) C4'-P energy: -24.963 bonds (distance) P-C4' energy: -28.424 flat angles C4'-P-C4' energy: -33.036 flat angles P-C4'-P energy: -28.584 tors. eta vs tors. theta energy: -51.222 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -595.439579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.439579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.528141 (E_RNA) where: Base-Base interactions energy: -435.377 where: short stacking energy: -169.280 Base-Backbone interact. energy: -0.123 local terms energy: -160.028167 where: bonds (distance) C4'-P energy: -28.341 bonds (distance) P-C4' energy: -24.547 flat angles C4'-P-C4' energy: -33.148 flat angles P-C4'-P energy: -22.533 tors. eta vs tors. theta energy: -51.459 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -563.475981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.475981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.828786 (E_RNA) where: Base-Base interactions energy: -416.607 where: short stacking energy: -155.655 Base-Backbone interact. energy: -0.350 local terms energy: -146.871985 where: bonds (distance) C4'-P energy: -24.984 bonds (distance) P-C4' energy: -26.078 flat angles C4'-P-C4' energy: -28.491 flat angles P-C4'-P energy: -23.339 tors. eta vs tors. theta energy: -43.980 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -540.707712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.707712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.709047 (E_RNA) where: Base-Base interactions energy: -403.848 where: short stacking energy: -157.392 Base-Backbone interact. energy: -0.931 local terms energy: -136.929659 where: bonds (distance) C4'-P energy: -24.835 bonds (distance) P-C4' energy: -18.407 flat angles C4'-P-C4' energy: -32.094 flat angles P-C4'-P energy: -23.355 tors. eta vs tors. theta energy: -38.239 Dist. restrs. and SS energy: 1.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -518.949437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.949437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.018287 (E_RNA) where: Base-Base interactions energy: -366.256 where: short stacking energy: -137.060 Base-Backbone interact. energy: 0.327 local terms energy: -155.089931 where: bonds (distance) C4'-P energy: -32.079 bonds (distance) P-C4' energy: -25.564 flat angles C4'-P-C4' energy: -31.686 flat angles P-C4'-P energy: -21.706 tors. eta vs tors. theta energy: -44.054 Dist. restrs. and SS energy: 2.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -535.094666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.094666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.396892 (E_RNA) where: Base-Base interactions energy: -401.747 where: short stacking energy: -154.073 Base-Backbone interact. energy: 4.093 local terms energy: -137.742619 where: bonds (distance) C4'-P energy: -24.618 bonds (distance) P-C4' energy: -22.435 flat angles C4'-P-C4' energy: -28.532 flat angles P-C4'-P energy: -24.476 tors. eta vs tors. theta energy: -37.682 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: 10 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -517.529703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.529703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.717281 (E_RNA) where: Base-Base interactions energy: -389.642 where: short stacking energy: -145.244 Base-Backbone interact. energy: 0.223 local terms energy: -128.298417 where: bonds (distance) C4'-P energy: -15.548 bonds (distance) P-C4' energy: -23.367 flat angles C4'-P-C4' energy: -24.559 flat angles P-C4'-P energy: -24.722 tors. eta vs tors. theta energy: -40.102 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -479.329326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.329326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.943960 (E_RNA) where: Base-Base interactions energy: -354.594 where: short stacking energy: -130.249 Base-Backbone interact. energy: 1.374 local terms energy: -128.723981 where: bonds (distance) C4'-P energy: -16.683 bonds (distance) P-C4' energy: -26.481 flat angles C4'-P-C4' energy: -26.326 flat angles P-C4'-P energy: -24.657 tors. eta vs tors. theta energy: -34.578 Dist. restrs. and SS energy: 2.615 (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: 3 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -443.832409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.832409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.868010 (E_RNA) where: Base-Base interactions energy: -317.724 where: short stacking energy: -116.608 Base-Backbone interact. energy: 1.226 local terms energy: -130.369555 where: bonds (distance) C4'-P energy: -21.777 bonds (distance) P-C4' energy: -23.953 flat angles C4'-P-C4' energy: -31.060 flat angles P-C4'-P energy: -20.244 tors. eta vs tors. theta energy: -33.336 Dist. restrs. and SS energy: 3.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -605.712138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.712138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.161966 (E_RNA) where: Base-Base interactions energy: -440.785 where: short stacking energy: -169.388 Base-Backbone interact. energy: -0.002 local terms energy: -166.520865 where: bonds (distance) C4'-P energy: -27.154 bonds (distance) P-C4' energy: -30.417 flat angles C4'-P-C4' energy: -31.603 flat angles P-C4'-P energy: -25.690 tors. eta vs tors. theta energy: -51.657 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.145 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -608.737370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.737370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.851340 (E_RNA) where: Base-Base interactions energy: -443.449 where: short stacking energy: -175.122 Base-Backbone interact. energy: -0.000 local terms energy: -165.402402 where: bonds (distance) C4'-P energy: -29.457 bonds (distance) P-C4' energy: -25.294 flat angles C4'-P-C4' energy: -32.901 flat angles P-C4'-P energy: -27.703 tors. eta vs tors. theta energy: -50.048 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -575.784485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.784485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.847767 (E_RNA) where: Base-Base interactions energy: -432.596 where: short stacking energy: -161.783 Base-Backbone interact. energy: -0.333 local terms energy: -142.918106 where: bonds (distance) C4'-P energy: -23.419 bonds (distance) P-C4' energy: -25.236 flat angles C4'-P-C4' energy: -26.661 flat angles P-C4'-P energy: -24.437 tors. eta vs tors. theta energy: -43.165 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -586.869904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.869904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.070966 (E_RNA) where: Base-Base interactions energy: -428.428 where: short stacking energy: -165.917 Base-Backbone interact. energy: -0.289 local terms energy: -158.353336 where: bonds (distance) C4'-P energy: -28.020 bonds (distance) P-C4' energy: -27.638 flat angles C4'-P-C4' energy: -29.496 flat angles P-C4'-P energy: -24.142 tors. eta vs tors. theta energy: -49.057 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: 5, replica: 4 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -554.024169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.024169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.240062 (E_RNA) where: Base-Base interactions energy: -409.230 where: short stacking energy: -151.498 Base-Backbone interact. energy: 2.413 local terms energy: -147.423137 where: bonds (distance) C4'-P energy: -28.285 bonds (distance) P-C4' energy: -25.156 flat angles C4'-P-C4' energy: -26.874 flat angles P-C4'-P energy: -25.532 tors. eta vs tors. theta energy: -41.576 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: 2 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -511.574703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.574703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.862554 (E_RNA) where: Base-Base interactions energy: -379.637 where: short stacking energy: -145.278 Base-Backbone interact. energy: -0.998 local terms energy: -133.227153 where: bonds (distance) C4'-P energy: -23.031 bonds (distance) P-C4' energy: -14.693 flat angles C4'-P-C4' energy: -35.037 flat angles P-C4'-P energy: -23.824 tors. eta vs tors. theta energy: -36.642 Dist. restrs. and SS energy: 2.288 (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: 8 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -532.222134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.222134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.964634 (E_RNA) where: Base-Base interactions energy: -396.863 where: short stacking energy: -147.476 Base-Backbone interact. energy: 1.854 local terms energy: -137.955122 where: bonds (distance) C4'-P energy: -25.659 bonds (distance) P-C4' energy: -21.089 flat angles C4'-P-C4' energy: -29.023 flat angles P-C4'-P energy: -21.067 tors. eta vs tors. theta energy: -41.118 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -509.232609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.232609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.442547 (E_RNA) where: Base-Base interactions energy: -383.195 where: short stacking energy: -146.336 Base-Backbone interact. energy: 4.725 local terms energy: -131.972122 where: bonds (distance) C4'-P energy: -18.022 bonds (distance) P-C4' energy: -26.989 flat angles C4'-P-C4' energy: -29.935 flat angles P-C4'-P energy: -17.444 tors. eta vs tors. theta energy: -39.583 Dist. restrs. and SS energy: 1.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -479.179213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.179213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.630103 (E_RNA) where: Base-Base interactions energy: -351.812 where: short stacking energy: -133.015 Base-Backbone interact. energy: 1.051 local terms energy: -131.869009 where: bonds (distance) C4'-P energy: -27.547 bonds (distance) P-C4' energy: -16.866 flat angles C4'-P-C4' energy: -31.232 flat angles P-C4'-P energy: -18.882 tors. eta vs tors. theta energy: -37.342 Dist. restrs. and SS energy: 3.451 (S_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: 230 Temperature: 1.350000 Total energy: -440.155048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.155048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.493827 (E_RNA) where: Base-Base interactions energy: -328.612 where: short stacking energy: -110.797 Base-Backbone interact. energy: 1.943 local terms energy: -115.824982 where: bonds (distance) C4'-P energy: -20.042 bonds (distance) P-C4' energy: -22.050 flat angles C4'-P-C4' energy: -28.060 flat angles P-C4'-P energy: -15.933 tors. eta vs tors. theta energy: -29.741 Dist. restrs. and SS energy: 2.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -609.276686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.276686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.588817 (E_RNA) where: Base-Base interactions energy: -449.288 where: short stacking energy: -174.989 Base-Backbone interact. energy: -0.001 local terms energy: -160.300737 where: bonds (distance) C4'-P energy: -25.995 bonds (distance) P-C4' energy: -22.316 flat angles C4'-P-C4' energy: -35.081 flat angles P-C4'-P energy: -27.666 tors. eta vs tors. theta energy: -49.242 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: 231 Temperature: 0.950000 Total energy: -598.223346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.223346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.552324 (E_RNA) where: Base-Base interactions energy: -438.152 where: short stacking energy: -171.820 Base-Backbone interact. energy: -0.001 local terms energy: -160.399166 where: bonds (distance) C4'-P energy: -30.150 bonds (distance) P-C4' energy: -25.410 flat angles C4'-P-C4' energy: -31.543 flat angles P-C4'-P energy: -24.149 tors. eta vs tors. theta energy: -49.148 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -582.615572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.615572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.780455 (E_RNA) where: Base-Base interactions energy: -428.560 where: short stacking energy: -161.455 Base-Backbone interact. energy: -0.286 local terms energy: -153.934095 where: bonds (distance) C4'-P energy: -30.775 bonds (distance) P-C4' energy: -26.892 flat angles C4'-P-C4' energy: -30.730 flat angles P-C4'-P energy: -21.736 tors. eta vs tors. theta energy: -43.800 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -587.705372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.705372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.991589 (E_RNA) where: Base-Base interactions energy: -444.210 where: short stacking energy: -170.638 Base-Backbone interact. energy: -0.001 local terms energy: -143.781296 where: bonds (distance) C4'-P energy: -22.874 bonds (distance) P-C4' energy: -24.511 flat angles C4'-P-C4' energy: -27.308 flat angles P-C4'-P energy: -19.880 tors. eta vs tors. theta energy: -49.208 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -544.503363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.503363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.134806 (E_RNA) where: Base-Base interactions energy: -399.264 where: short stacking energy: -155.975 Base-Backbone interact. energy: 1.129 local terms energy: -146.999711 where: bonds (distance) C4'-P energy: -19.435 bonds (distance) P-C4' energy: -29.805 flat angles C4'-P-C4' energy: -32.155 flat angles P-C4'-P energy: -22.028 tors. eta vs tors. theta energy: -43.577 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -522.306997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.306997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.646759 (E_RNA) where: Base-Base interactions energy: -400.007 where: short stacking energy: -151.658 Base-Backbone interact. energy: -0.371 local terms energy: -123.268919 where: bonds (distance) C4'-P energy: -22.927 bonds (distance) P-C4' energy: -20.863 flat angles C4'-P-C4' energy: -18.641 flat angles P-C4'-P energy: -20.654 tors. eta vs tors. theta energy: -40.183 Dist. restrs. and SS energy: 1.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -518.795237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.795237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.941007 (E_RNA) where: Base-Base interactions energy: -384.751 where: short stacking energy: -150.192 Base-Backbone interact. energy: 0.195 local terms energy: -135.384608 where: bonds (distance) C4'-P energy: -24.393 bonds (distance) P-C4' energy: -16.275 flat angles C4'-P-C4' energy: -31.788 flat angles P-C4'-P energy: -24.132 tors. eta vs tors. theta energy: -38.797 Dist. restrs. and SS energy: 1.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -517.275289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.275289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.908124 (E_RNA) where: Base-Base interactions energy: -387.627 where: short stacking energy: -139.860 Base-Backbone interact. energy: 4.983 local terms energy: -135.264093 where: bonds (distance) C4'-P energy: -27.548 bonds (distance) P-C4' energy: -34.087 flat angles C4'-P-C4' energy: -21.626 flat angles P-C4'-P energy: -15.882 tors. eta vs tors. theta energy: -36.121 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -491.590890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.590890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.441404 (E_RNA) where: Base-Base interactions energy: -351.333 where: short stacking energy: -124.733 Base-Backbone interact. energy: -0.122 local terms energy: -141.986574 where: bonds (distance) C4'-P energy: -21.594 bonds (distance) P-C4' energy: -26.773 flat angles C4'-P-C4' energy: -32.320 flat angles P-C4'-P energy: -24.083 tors. eta vs tors. theta energy: -37.217 Dist. restrs. and SS energy: 1.851 (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: 3 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -426.046277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.046277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.875862 (E_RNA) where: Base-Base interactions energy: -314.229 where: short stacking energy: -113.413 Base-Backbone interact. energy: 1.372 local terms energy: -116.019072 where: bonds (distance) C4'-P energy: -26.513 bonds (distance) P-C4' energy: -25.186 flat angles C4'-P-C4' energy: -19.626 flat angles P-C4'-P energy: -14.445 tors. eta vs tors. theta energy: -30.248 Dist. restrs. and SS energy: 2.830 (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: 7 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -602.152349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.152349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.251101 (E_RNA) where: Base-Base interactions energy: -440.092 where: short stacking energy: -167.638 Base-Backbone interact. energy: -0.017 local terms energy: -162.142248 where: bonds (distance) C4'-P energy: -23.031 bonds (distance) P-C4' energy: -30.006 flat angles C4'-P-C4' energy: -35.516 flat angles P-C4'-P energy: -25.795 tors. eta vs tors. theta energy: -47.795 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: 1 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -599.974515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.974515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.043623 (E_RNA) where: Base-Base interactions energy: -432.697 where: short stacking energy: -170.839 Base-Backbone interact. energy: -0.001 local terms energy: -167.345820 where: bonds (distance) C4'-P energy: -28.046 bonds (distance) P-C4' energy: -29.934 flat angles C4'-P-C4' energy: -33.318 flat angles P-C4'-P energy: -25.109 tors. eta vs tors. theta energy: -50.939 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: 9 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -585.912747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.912747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.203603 (E_RNA) where: Base-Base interactions energy: -430.640 where: short stacking energy: -166.273 Base-Backbone interact. energy: -0.003 local terms energy: -155.561301 where: bonds (distance) C4'-P energy: -25.883 bonds (distance) P-C4' energy: -24.384 flat angles C4'-P-C4' energy: -31.645 flat angles P-C4'-P energy: -24.359 tors. eta vs tors. theta energy: -49.291 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -576.047917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.047917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.460266 (E_RNA) where: Base-Base interactions energy: -428.107 where: short stacking energy: -161.484 Base-Backbone interact. energy: 0.036 local terms energy: -148.389471 where: bonds (distance) C4'-P energy: -28.383 bonds (distance) P-C4' energy: -25.910 flat angles C4'-P-C4' energy: -27.842 flat angles P-C4'-P energy: -19.980 tors. eta vs tors. theta energy: -46.274 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: 5, replica: 8 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -541.248549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.248549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.563781 (E_RNA) where: Base-Base interactions energy: -405.464 where: short stacking energy: -152.281 Base-Backbone interact. energy: -0.681 local terms energy: -135.418350 where: bonds (distance) C4'-P energy: -21.242 bonds (distance) P-C4' energy: -24.970 flat angles C4'-P-C4' energy: -26.968 flat angles P-C4'-P energy: -20.038 tors. eta vs tors. theta energy: -42.200 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -534.457454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.457454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.127755 (E_RNA) where: Base-Base interactions energy: -396.332 where: short stacking energy: -145.077 Base-Backbone interact. energy: -0.386 local terms energy: -138.409645 where: bonds (distance) C4'-P energy: -21.348 bonds (distance) P-C4' energy: -21.048 flat angles C4'-P-C4' energy: -28.895 flat angles P-C4'-P energy: -24.617 tors. eta vs tors. theta energy: -42.502 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -522.619530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.619530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.283483 (E_RNA) where: Base-Base interactions energy: -388.006 where: short stacking energy: -145.325 Base-Backbone interact. energy: 0.851 local terms energy: -136.128900 where: bonds (distance) C4'-P energy: -27.067 bonds (distance) P-C4' energy: -25.018 flat angles C4'-P-C4' energy: -33.388 flat angles P-C4'-P energy: -11.864 tors. eta vs tors. theta energy: -38.792 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: 8, replica: 2 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -508.342813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.342813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.898966 (E_RNA) where: Base-Base interactions energy: -376.547 where: short stacking energy: -136.576 Base-Backbone interact. energy: -0.497 local terms energy: -131.854378 where: bonds (distance) C4'-P energy: -25.371 bonds (distance) P-C4' energy: -24.637 flat angles C4'-P-C4' energy: -26.096 flat angles P-C4'-P energy: -18.701 tors. eta vs tors. theta energy: -37.050 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: 9, replica: 6 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -486.169394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.169394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.740948 (E_RNA) where: Base-Base interactions energy: -355.323 where: short stacking energy: -128.997 Base-Backbone interact. energy: -0.728 local terms energy: -134.689840 where: bonds (distance) C4'-P energy: -23.039 bonds (distance) P-C4' energy: -24.943 flat angles C4'-P-C4' energy: -30.576 flat angles P-C4'-P energy: -19.993 tors. eta vs tors. theta energy: -36.139 Dist. restrs. and SS energy: 4.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -424.053365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.053365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.803276 (E_RNA) where: Base-Base interactions energy: -321.018 where: short stacking energy: -116.747 Base-Backbone interact. energy: 0.728 local terms energy: -113.513219 where: bonds (distance) C4'-P energy: -21.325 bonds (distance) P-C4' energy: -16.386 flat angles C4'-P-C4' energy: -29.330 flat angles P-C4'-P energy: -18.169 tors. eta vs tors. theta energy: -28.304 Dist. restrs. and SS energy: 9.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -609.420086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.420086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.643042 (E_RNA) where: Base-Base interactions energy: -438.962 where: short stacking energy: -167.687 Base-Backbone interact. energy: -0.001 local terms energy: -170.680016 where: bonds (distance) C4'-P energy: -29.691 bonds (distance) P-C4' energy: -32.199 flat angles C4'-P-C4' energy: -32.274 flat angles P-C4'-P energy: -28.021 tors. eta vs tors. theta energy: -48.495 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: 1 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -602.058657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.058657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.158582 (E_RNA) where: Base-Base interactions energy: -443.318 where: short stacking energy: -172.693 Base-Backbone interact. energy: -0.041 local terms energy: -158.799796 where: bonds (distance) C4'-P energy: -23.423 bonds (distance) P-C4' energy: -28.388 flat angles C4'-P-C4' energy: -31.661 flat angles P-C4'-P energy: -26.199 tors. eta vs tors. theta energy: -49.129 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: 233 Temperature: 1.000000 Total energy: -589.432433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.432433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.658261 (E_RNA) where: Base-Base interactions energy: -433.298 where: short stacking energy: -168.863 Base-Backbone interact. energy: -0.029 local terms energy: -156.331085 where: bonds (distance) C4'-P energy: -29.767 bonds (distance) P-C4' energy: -32.996 flat angles C4'-P-C4' energy: -26.263 flat angles P-C4'-P energy: -18.605 tors. eta vs tors. theta energy: -48.699 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -560.673907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.673907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.867815 (E_RNA) where: Base-Base interactions energy: -415.686 where: short stacking energy: -158.045 Base-Backbone interact. energy: 1.196 local terms energy: -146.378358 where: bonds (distance) C4'-P energy: -23.701 bonds (distance) P-C4' energy: -25.578 flat angles C4'-P-C4' energy: -32.209 flat angles P-C4'-P energy: -21.719 tors. eta vs tors. theta energy: -43.171 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: 5 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -570.219952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.219952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.599305 (E_RNA) where: Base-Base interactions energy: -427.285 where: short stacking energy: -164.116 Base-Backbone interact. energy: -0.022 local terms energy: -143.291847 where: bonds (distance) C4'-P energy: -20.918 bonds (distance) P-C4' energy: -30.806 flat angles C4'-P-C4' energy: -26.914 flat angles P-C4'-P energy: -19.463 tors. eta vs tors. theta energy: -45.190 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -532.030060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.030060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.718033 (E_RNA) where: Base-Base interactions energy: -402.374 where: short stacking energy: -154.336 Base-Backbone interact. energy: 2.364 local terms energy: -132.708487 where: bonds (distance) C4'-P energy: -20.781 bonds (distance) P-C4' energy: -29.565 flat angles C4'-P-C4' energy: -21.645 flat angles P-C4'-P energy: -20.626 tors. eta vs tors. theta energy: -40.091 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: 7, replica: 4 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -529.650696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.650696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.126839 (E_RNA) where: Base-Base interactions energy: -398.426 where: short stacking energy: -148.920 Base-Backbone interact. energy: 1.260 local terms energy: -132.960814 where: bonds (distance) C4'-P energy: -26.483 bonds (distance) P-C4' energy: -22.965 flat angles C4'-P-C4' energy: -26.659 flat angles P-C4'-P energy: -18.175 tors. eta vs tors. theta energy: -38.679 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -506.178029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.178029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.624869 (E_RNA) where: Base-Base interactions energy: -376.275 where: short stacking energy: -141.408 Base-Backbone interact. energy: -0.213 local terms energy: -131.136850 where: bonds (distance) C4'-P energy: -24.939 bonds (distance) P-C4' energy: -22.040 flat angles C4'-P-C4' energy: -23.397 flat angles P-C4'-P energy: -22.336 tors. eta vs tors. theta energy: -38.424 Dist. restrs. and SS energy: 1.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -454.139052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.139052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.781397 (E_RNA) where: Base-Base interactions energy: -343.408 where: short stacking energy: -130.932 Base-Backbone interact. energy: -1.331 local terms energy: -115.041665 where: bonds (distance) C4'-P energy: -23.760 bonds (distance) P-C4' energy: -20.532 flat angles C4'-P-C4' energy: -20.330 flat angles P-C4'-P energy: -19.434 tors. eta vs tors. theta energy: -30.984 Dist. restrs. and SS energy: 5.642 (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: 3 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -422.057049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.057049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.846974 (E_RNA) where: Base-Base interactions energy: -308.795 where: short stacking energy: -113.691 Base-Backbone interact. energy: 4.020 local terms energy: -122.071294 where: bonds (distance) C4'-P energy: -19.962 bonds (distance) P-C4' energy: -33.512 flat angles C4'-P-C4' energy: -24.726 flat angles P-C4'-P energy: -17.010 tors. eta vs tors. theta energy: -26.861 Dist. restrs. and SS energy: 4.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -615.176675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.176675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.181578 (E_RNA) where: Base-Base interactions energy: -445.838 where: short stacking energy: -174.400 Base-Backbone interact. energy: -0.156 local terms energy: -169.187614 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -31.765 flat angles C4'-P-C4' energy: -35.649 flat angles P-C4'-P energy: -24.573 tors. eta vs tors. theta energy: -52.130 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -597.589082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.589082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.713725 (E_RNA) where: Base-Base interactions energy: -436.644 where: short stacking energy: -169.529 Base-Backbone interact. energy: -0.001 local terms energy: -161.069163 where: bonds (distance) C4'-P energy: -30.388 bonds (distance) P-C4' energy: -24.236 flat angles C4'-P-C4' energy: -32.223 flat angles P-C4'-P energy: -25.627 tors. eta vs tors. theta energy: -48.596 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -591.924155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.924155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.125322 (E_RNA) where: Base-Base interactions energy: -428.740 where: short stacking energy: -166.136 Base-Backbone interact. energy: -0.000 local terms energy: -163.384727 where: bonds (distance) C4'-P energy: -30.111 bonds (distance) P-C4' energy: -22.781 flat angles C4'-P-C4' energy: -34.052 flat angles P-C4'-P energy: -26.109 tors. eta vs tors. theta energy: -50.333 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: 4, replica: 8 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -549.963662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.963662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.265690 (E_RNA) where: Base-Base interactions energy: -413.326 where: short stacking energy: -154.177 Base-Backbone interact. energy: 4.831 local terms energy: -141.770785 where: bonds (distance) C4'-P energy: -29.114 bonds (distance) P-C4' energy: -20.417 flat angles C4'-P-C4' energy: -30.705 flat angles P-C4'-P energy: -19.945 tors. eta vs tors. theta energy: -41.590 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -531.187699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.187699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.391057 (E_RNA) where: Base-Base interactions energy: -397.992 where: short stacking energy: -146.792 Base-Backbone interact. energy: -0.210 local terms energy: -133.188881 where: bonds (distance) C4'-P energy: -26.246 bonds (distance) P-C4' energy: -24.321 flat angles C4'-P-C4' energy: -24.245 flat angles P-C4'-P energy: -18.435 tors. eta vs tors. theta energy: -39.941 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: 5 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -557.268102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.268102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.413590 (E_RNA) where: Base-Base interactions energy: -410.703 where: short stacking energy: -157.745 Base-Backbone interact. energy: 0.007 local terms energy: -147.718345 where: bonds (distance) C4'-P energy: -24.041 bonds (distance) P-C4' energy: -30.027 flat angles C4'-P-C4' energy: -20.727 flat angles P-C4'-P energy: -25.945 tors. eta vs tors. theta energy: -46.979 Dist. restrs. and SS energy: 1.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -521.382201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.382201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.166402 (E_RNA) where: Base-Base interactions energy: -375.870 where: short stacking energy: -140.386 Base-Backbone interact. energy: 3.591 local terms energy: -149.887345 where: bonds (distance) C4'-P energy: -28.529 bonds (distance) P-C4' energy: -27.590 flat angles C4'-P-C4' energy: -25.911 flat angles P-C4'-P energy: -28.188 tors. eta vs tors. theta energy: -39.669 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: 8, replica: 4 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -511.671668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.671668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.599342 (E_RNA) where: Base-Base interactions energy: -381.281 where: short stacking energy: -144.316 Base-Backbone interact. energy: 1.833 local terms energy: -133.151223 where: bonds (distance) C4'-P energy: -22.915 bonds (distance) P-C4' energy: -31.494 flat angles C4'-P-C4' energy: -24.739 flat angles P-C4'-P energy: -12.223 tors. eta vs tors. theta energy: -41.780 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: 9, replica: 6 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -476.634477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.634477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.605381 (E_RNA) where: Base-Base interactions energy: -357.254 where: short stacking energy: -125.042 Base-Backbone interact. energy: 0.636 local terms energy: -121.987645 where: bonds (distance) C4'-P energy: -19.728 bonds (distance) P-C4' energy: -19.913 flat angles C4'-P-C4' energy: -29.508 flat angles P-C4'-P energy: -17.394 tors. eta vs tors. theta energy: -35.445 Dist. restrs. and SS energy: 1.971 (S_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: 234 Temperature: 1.350000 Total energy: -405.232693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.232693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.613637 (E_RNA) where: Base-Base interactions energy: -313.121 where: short stacking energy: -116.977 Base-Backbone interact. energy: 4.524 local terms energy: -103.017083 where: bonds (distance) C4'-P energy: -18.529 bonds (distance) P-C4' energy: -23.837 flat angles C4'-P-C4' energy: -17.720 flat angles P-C4'-P energy: -13.901 tors. eta vs tors. theta energy: -29.030 Dist. restrs. and SS energy: 6.381 (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: 1 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -617.139798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.139798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.246184 (E_RNA) where: Base-Base interactions energy: -448.346 where: short stacking energy: -169.896 Base-Backbone interact. energy: -0.288 local terms energy: -168.612889 where: bonds (distance) C4'-P energy: -25.252 bonds (distance) P-C4' energy: -33.585 flat angles C4'-P-C4' energy: -32.325 flat angles P-C4'-P energy: -25.002 tors. eta vs tors. theta energy: -52.449 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -599.662487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.662487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.878334 (E_RNA) where: Base-Base interactions energy: -438.107 where: short stacking energy: -171.624 Base-Backbone interact. energy: -0.001 local terms energy: -161.770122 where: bonds (distance) C4'-P energy: -29.515 bonds (distance) P-C4' energy: -26.103 flat angles C4'-P-C4' energy: -33.257 flat angles P-C4'-P energy: -23.634 tors. eta vs tors. theta energy: -49.261 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -595.125923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.125923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.405883 (E_RNA) where: Base-Base interactions energy: -433.283 where: short stacking energy: -167.027 Base-Backbone interact. energy: -0.001 local terms energy: -162.121954 where: bonds (distance) C4'-P energy: -30.318 bonds (distance) P-C4' energy: -28.374 flat angles C4'-P-C4' energy: -32.648 flat angles P-C4'-P energy: -21.156 tors. eta vs tors. theta energy: -49.626 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: 8 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -560.350013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.350013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.821615 (E_RNA) where: Base-Base interactions energy: -415.638 where: short stacking energy: -159.451 Base-Backbone interact. energy: 0.887 local terms energy: -146.070642 where: bonds (distance) C4'-P energy: -25.820 bonds (distance) P-C4' energy: -31.553 flat angles C4'-P-C4' energy: -33.940 flat angles P-C4'-P energy: -16.441 tors. eta vs tors. theta energy: -38.316 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -540.458979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.458979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.996301 (E_RNA) where: Base-Base interactions energy: -390.820 where: short stacking energy: -146.303 Base-Backbone interact. energy: -0.573 local terms energy: -149.603574 where: bonds (distance) C4'-P energy: -29.684 bonds (distance) P-C4' energy: -27.931 flat angles C4'-P-C4' energy: -29.163 flat angles P-C4'-P energy: -22.409 tors. eta vs tors. theta energy: -40.417 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -562.711190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.711190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.031959 (E_RNA) where: Base-Base interactions energy: -406.624 where: short stacking energy: -155.572 Base-Backbone interact. energy: -0.043 local terms energy: -156.364576 where: bonds (distance) C4'-P energy: -22.733 bonds (distance) P-C4' energy: -28.745 flat angles C4'-P-C4' energy: -31.175 flat angles P-C4'-P energy: -23.676 tors. eta vs tors. theta energy: -50.036 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -511.369372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.369372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.494568 (E_RNA) where: Base-Base interactions energy: -373.927 where: short stacking energy: -142.418 Base-Backbone interact. energy: -1.196 local terms energy: -137.370731 where: bonds (distance) C4'-P energy: -22.098 bonds (distance) P-C4' energy: -28.557 flat angles C4'-P-C4' energy: -30.091 flat angles P-C4'-P energy: -18.375 tors. eta vs tors. theta energy: -38.248 Dist. restrs. and SS energy: 1.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -520.338219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.338219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.051666 (E_RNA) where: Base-Base interactions energy: -377.483 where: short stacking energy: -137.995 Base-Backbone interact. energy: 0.987 local terms energy: -144.555886 where: bonds (distance) C4'-P energy: -25.266 bonds (distance) P-C4' energy: -27.657 flat angles C4'-P-C4' energy: -28.931 flat angles P-C4'-P energy: -22.636 tors. eta vs tors. theta energy: -40.065 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: 6 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -469.409888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.409888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.894519 (E_RNA) where: Base-Base interactions energy: -350.982 where: short stacking energy: -134.210 Base-Backbone interact. energy: 0.516 local terms energy: -127.427985 where: bonds (distance) C4'-P energy: -24.802 bonds (distance) P-C4' energy: -24.039 flat angles C4'-P-C4' energy: -27.236 flat angles P-C4'-P energy: -13.984 tors. eta vs tors. theta energy: -37.367 Dist. restrs. and SS energy: 8.485 (S_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: 235 Temperature: 1.350000 Total energy: -423.364247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.364247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.304019 (E_RNA) where: Base-Base interactions energy: -309.972 where: short stacking energy: -114.483 Base-Backbone interact. energy: -1.576 local terms energy: -115.755570 where: bonds (distance) C4'-P energy: -22.037 bonds (distance) P-C4' energy: -19.310 flat angles C4'-P-C4' energy: -24.360 flat angles P-C4'-P energy: -17.188 tors. eta vs tors. theta energy: -32.862 Dist. restrs. and SS energy: 3.940 (S_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: 236 Temperature: 0.900000 Total energy: -610.357890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.357890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.475116 (E_RNA) where: Base-Base interactions energy: -440.962 where: short stacking energy: -173.945 Base-Backbone interact. energy: -0.000 local terms energy: -169.512456 where: bonds (distance) C4'-P energy: -29.674 bonds (distance) P-C4' energy: -28.381 flat angles C4'-P-C4' energy: -31.658 flat angles P-C4'-P energy: -26.753 tors. eta vs tors. theta energy: -53.045 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: 1 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -605.329510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.329510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.460196 (E_RNA) where: Base-Base interactions energy: -440.273 where: short stacking energy: -173.952 Base-Backbone interact. energy: -0.001 local terms energy: -165.185926 where: bonds (distance) C4'-P energy: -28.367 bonds (distance) P-C4' energy: -28.970 flat angles C4'-P-C4' energy: -30.194 flat angles P-C4'-P energy: -27.124 tors. eta vs tors. theta energy: -50.531 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: 236 Temperature: 1.000000 Total energy: -600.784834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.784834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.926448 (E_RNA) where: Base-Base interactions energy: -440.725 where: short stacking energy: -162.476 Base-Backbone interact. energy: -0.001 local terms energy: -160.833078 where: bonds (distance) C4'-P energy: -26.132 bonds (distance) P-C4' energy: -27.359 flat angles C4'-P-C4' energy: -30.367 flat angles P-C4'-P energy: -25.465 tors. eta vs tors. theta energy: -51.509 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.632 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -543.664620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.664620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.030576 (E_RNA) where: Base-Base interactions energy: -397.780 where: short stacking energy: -145.447 Base-Backbone interact. energy: -0.229 local terms energy: -146.021563 where: bonds (distance) C4'-P energy: -24.814 bonds (distance) P-C4' energy: -28.102 flat angles C4'-P-C4' energy: -29.493 flat angles P-C4'-P energy: -25.633 tors. eta vs tors. theta energy: -37.980 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -559.280430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.280430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.737735 (E_RNA) where: Base-Base interactions energy: -424.979 where: short stacking energy: -164.953 Base-Backbone interact. energy: -0.026 local terms energy: -134.733030 where: bonds (distance) C4'-P energy: -17.793 bonds (distance) P-C4' energy: -18.018 flat angles C4'-P-C4' energy: -26.006 flat angles P-C4'-P energy: -25.010 tors. eta vs tors. theta energy: -47.906 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: 6, replica: 10 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -530.068251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.068251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.887330 (E_RNA) where: Base-Base interactions energy: -393.250 where: short stacking energy: -148.396 Base-Backbone interact. energy: 0.148 local terms energy: -137.785509 where: bonds (distance) C4'-P energy: -27.476 bonds (distance) P-C4' energy: -28.237 flat angles C4'-P-C4' energy: -22.646 flat angles P-C4'-P energy: -19.616 tors. eta vs tors. theta energy: -39.810 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -517.344599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.344599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.861746 (E_RNA) where: Base-Base interactions energy: -389.196 where: short stacking energy: -142.269 Base-Backbone interact. energy: -0.879 local terms energy: -127.786090 where: bonds (distance) C4'-P energy: -18.502 bonds (distance) P-C4' energy: -28.700 flat angles C4'-P-C4' energy: -27.479 flat angles P-C4'-P energy: -16.151 tors. eta vs tors. theta energy: -36.954 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -499.039445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.039445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.321422 (E_RNA) where: Base-Base interactions energy: -382.204 where: short stacking energy: -146.474 Base-Backbone interact. energy: -0.491 local terms energy: -121.626620 where: bonds (distance) C4'-P energy: -13.371 bonds (distance) P-C4' energy: -23.653 flat angles C4'-P-C4' energy: -27.875 flat angles P-C4'-P energy: -16.986 tors. eta vs tors. theta energy: -39.742 Dist. restrs. and SS energy: 5.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -423.616230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.616230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.545486 (E_RNA) where: Base-Base interactions energy: -305.125 where: short stacking energy: -112.484 Base-Backbone interact. energy: 2.259 local terms energy: -123.679392 where: bonds (distance) C4'-P energy: -21.520 bonds (distance) P-C4' energy: -28.924 flat angles C4'-P-C4' energy: -26.299 flat angles P-C4'-P energy: -18.913 tors. eta vs tors. theta energy: -28.023 Dist. restrs. and SS energy: 2.929 (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: 6 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -493.377402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.377402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.732970 (E_RNA) where: Base-Base interactions energy: -355.739 where: short stacking energy: -136.943 Base-Backbone interact. energy: -0.053 local terms energy: -139.941699 where: bonds (distance) C4'-P energy: -23.969 bonds (distance) P-C4' energy: -35.288 flat angles C4'-P-C4' energy: -26.941 flat angles P-C4'-P energy: -14.744 tors. eta vs tors. theta energy: -38.999 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: 7 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -608.354143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.354143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.528351 (E_RNA) where: Base-Base interactions energy: -438.052 where: short stacking energy: -172.082 Base-Backbone interact. energy: -0.000 local terms energy: -170.475896 where: bonds (distance) C4'-P energy: -29.632 bonds (distance) P-C4' energy: -26.213 flat angles C4'-P-C4' energy: -35.518 flat angles P-C4'-P energy: -27.126 tors. eta vs tors. theta energy: -51.986 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -597.133198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.133198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.229983 (E_RNA) where: Base-Base interactions energy: -438.467 where: short stacking energy: -166.739 Base-Backbone interact. energy: -0.000 local terms energy: -158.762119 where: bonds (distance) C4'-P energy: -26.739 bonds (distance) P-C4' energy: -23.402 flat angles C4'-P-C4' energy: -33.035 flat angles P-C4'-P energy: -25.733 tors. eta vs tors. theta energy: -49.853 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -592.096545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.096545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.229062 (E_RNA) where: Base-Base interactions energy: -433.933 where: short stacking energy: -164.574 Base-Backbone interact. energy: -0.008 local terms energy: -158.287649 where: bonds (distance) C4'-P energy: -27.438 bonds (distance) P-C4' energy: -29.437 flat angles C4'-P-C4' energy: -31.957 flat angles P-C4'-P energy: -19.903 tors. eta vs tors. theta energy: -49.554 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -577.707009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.707009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.935814 (E_RNA) where: Base-Base interactions energy: -427.837 where: short stacking energy: -164.724 Base-Backbone interact. energy: -0.001 local terms energy: -150.097647 where: bonds (distance) C4'-P energy: -22.616 bonds (distance) P-C4' energy: -25.378 flat angles C4'-P-C4' energy: -29.602 flat angles P-C4'-P energy: -22.844 tors. eta vs tors. theta energy: -49.658 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: 8 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -544.351516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.351516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.840326 (E_RNA) where: Base-Base interactions energy: -403.240 where: short stacking energy: -152.722 Base-Backbone interact. energy: -0.054 local terms energy: -141.547063 where: bonds (distance) C4'-P energy: -20.612 bonds (distance) P-C4' energy: -26.024 flat angles C4'-P-C4' energy: -31.133 flat angles P-C4'-P energy: -21.488 tors. eta vs tors. theta energy: -42.290 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -526.960505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.960505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.405614 (E_RNA) where: Base-Base interactions energy: -397.811 where: short stacking energy: -144.341 Base-Backbone interact. energy: 9.344 local terms energy: -138.938935 where: bonds (distance) C4'-P energy: -21.838 bonds (distance) P-C4' energy: -31.509 flat angles C4'-P-C4' energy: -26.325 flat angles P-C4'-P energy: -17.361 tors. eta vs tors. theta energy: -41.905 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -533.686207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.686207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.445611 (E_RNA) where: Base-Base interactions energy: -392.755 where: short stacking energy: -148.121 Base-Backbone interact. energy: -0.353 local terms energy: -141.337641 where: bonds (distance) C4'-P energy: -28.976 bonds (distance) P-C4' energy: -22.676 flat angles C4'-P-C4' energy: -28.582 flat angles P-C4'-P energy: -18.490 tors. eta vs tors. theta energy: -42.614 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -521.751675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.751675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.705989 (E_RNA) where: Base-Base interactions energy: -382.859 where: short stacking energy: -143.992 Base-Backbone interact. energy: -0.145 local terms energy: -139.702634 where: bonds (distance) C4'-P energy: -25.611 bonds (distance) P-C4' energy: -21.319 flat angles C4'-P-C4' energy: -29.836 flat angles P-C4'-P energy: -23.390 tors. eta vs tors. theta energy: -39.548 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: 3 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -400.412386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.412386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.230437 (E_RNA) where: Base-Base interactions energy: -305.014 where: short stacking energy: -107.142 Base-Backbone interact. energy: -0.962 local terms energy: -103.607527 where: bonds (distance) C4'-P energy: -21.717 bonds (distance) P-C4' energy: -15.614 flat angles C4'-P-C4' energy: -27.147 flat angles P-C4'-P energy: -9.798 tors. eta vs tors. theta energy: -29.332 Dist. restrs. and SS energy: 8.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.354 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -474.628061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.628061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.621938 (E_RNA) where: Base-Base interactions energy: -363.123 where: short stacking energy: -122.893 Base-Backbone interact. energy: -0.782 local terms energy: -116.716479 where: bonds (distance) C4'-P energy: -14.659 bonds (distance) P-C4' energy: -20.750 flat angles C4'-P-C4' energy: -24.751 flat angles P-C4'-P energy: -21.038 tors. eta vs tors. theta energy: -35.519 Dist. restrs. and SS energy: 5.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -604.073864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.073864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.406717 (E_RNA) where: Base-Base interactions energy: -446.494 where: short stacking energy: -172.504 Base-Backbone interact. energy: -0.000 local terms energy: -157.912098 where: bonds (distance) C4'-P energy: -24.700 bonds (distance) P-C4' energy: -24.143 flat angles C4'-P-C4' energy: -30.494 flat angles P-C4'-P energy: -27.679 tors. eta vs tors. theta energy: -50.896 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: 7 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -597.696459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.696459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.938811 (E_RNA) where: Base-Base interactions energy: -433.531 where: short stacking energy: -169.517 Base-Backbone interact. energy: -0.001 local terms energy: -165.333190 where: bonds (distance) C4'-P energy: -28.067 bonds (distance) P-C4' energy: -30.510 flat angles C4'-P-C4' energy: -32.369 flat angles P-C4'-P energy: -25.980 tors. eta vs tors. theta energy: -48.407 Dist. restrs. and SS energy: 0.242 (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: 5 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -592.661904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.661904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.978286 (E_RNA) where: Base-Base interactions energy: -440.439 where: short stacking energy: -170.946 Base-Backbone interact. energy: -0.001 local terms energy: -152.538244 where: bonds (distance) C4'-P energy: -23.946 bonds (distance) P-C4' energy: -29.262 flat angles C4'-P-C4' energy: -28.447 flat angles P-C4'-P energy: -21.997 tors. eta vs tors. theta energy: -48.887 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -581.203929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.203929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.522698 (E_RNA) where: Base-Base interactions energy: -436.236 where: short stacking energy: -170.295 Base-Backbone interact. energy: -0.210 local terms energy: -145.076832 where: bonds (distance) C4'-P energy: -14.949 bonds (distance) P-C4' energy: -27.864 flat angles C4'-P-C4' energy: -31.896 flat angles P-C4'-P energy: -21.681 tors. eta vs tors. theta energy: -48.687 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: 10 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -539.278155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.278155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.161272 (E_RNA) where: Base-Base interactions energy: -401.265 where: short stacking energy: -153.359 Base-Backbone interact. energy: -0.167 local terms energy: -138.729041 where: bonds (distance) C4'-P energy: -25.536 bonds (distance) P-C4' energy: -25.845 flat angles C4'-P-C4' energy: -31.070 flat angles P-C4'-P energy: -13.431 tors. eta vs tors. theta energy: -42.847 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: 6, replica: 8 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -533.266364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.266364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.874618 (E_RNA) where: Base-Base interactions energy: -385.448 where: short stacking energy: -144.411 Base-Backbone interact. energy: -0.232 local terms energy: -148.194627 where: bonds (distance) C4'-P energy: -27.356 bonds (distance) P-C4' energy: -32.540 flat angles C4'-P-C4' energy: -29.776 flat angles P-C4'-P energy: -18.085 tors. eta vs tors. theta energy: -40.438 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: 7, replica: 2 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -521.859377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.859377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.884405 (E_RNA) where: Base-Base interactions energy: -385.233 where: short stacking energy: -147.677 Base-Backbone interact. energy: 0.926 local terms energy: -138.577985 where: bonds (distance) C4'-P energy: -22.338 bonds (distance) P-C4' energy: -25.196 flat angles C4'-P-C4' energy: -28.960 flat angles P-C4'-P energy: -20.604 tors. eta vs tors. theta energy: -41.480 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: 4 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -524.507285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.507285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.435142 (E_RNA) where: Base-Base interactions energy: -391.895 where: short stacking energy: -147.501 Base-Backbone interact. energy: -0.606 local terms energy: -132.933888 where: bonds (distance) C4'-P energy: -21.270 bonds (distance) P-C4' energy: -20.535 flat angles C4'-P-C4' energy: -30.402 flat angles P-C4'-P energy: -18.516 tors. eta vs tors. theta energy: -42.211 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: 9, replica: 6 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -490.568761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.568761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.947946 (E_RNA) where: Base-Base interactions energy: -366.910 where: short stacking energy: -134.037 Base-Backbone interact. energy: -2.251 local terms energy: -128.786391 where: bonds (distance) C4'-P energy: -21.987 bonds (distance) P-C4' energy: -23.725 flat angles C4'-P-C4' energy: -24.785 flat angles P-C4'-P energy: -19.029 tors. eta vs tors. theta energy: -39.260 Dist. restrs. and SS energy: 7.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -400.839840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.839840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.394789 (E_RNA) where: Base-Base interactions energy: -285.816 where: short stacking energy: -107.168 Base-Backbone interact. energy: 0.661 local terms energy: -123.024867 where: bonds (distance) C4'-P energy: -32.333 bonds (distance) P-C4' energy: -14.260 flat angles C4'-P-C4' energy: -23.874 flat angles P-C4'-P energy: -18.633 tors. eta vs tors. theta energy: -33.924 Dist. restrs. and SS energy: 5.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.784 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -601.645946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.645946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.813119 (E_RNA) where: Base-Base interactions energy: -438.046 where: short stacking energy: -168.207 Base-Backbone interact. energy: -0.003 local terms energy: -163.764446 where: bonds (distance) C4'-P energy: -27.732 bonds (distance) P-C4' energy: -30.444 flat angles C4'-P-C4' energy: -33.875 flat angles P-C4'-P energy: -21.630 tors. eta vs tors. theta energy: -50.084 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -593.014222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.014222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.181771 (E_RNA) where: Base-Base interactions energy: -435.623 where: short stacking energy: -168.044 Base-Backbone interact. energy: -0.001 local terms energy: -157.557749 where: bonds (distance) C4'-P energy: -25.321 bonds (distance) P-C4' energy: -27.623 flat angles C4'-P-C4' energy: -32.347 flat angles P-C4'-P energy: -24.741 tors. eta vs tors. theta energy: -47.526 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -593.205032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.205032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.414313 (E_RNA) where: Base-Base interactions energy: -432.595 where: short stacking energy: -168.781 Base-Backbone interact. energy: -0.089 local terms energy: -161.348717 where: bonds (distance) C4'-P energy: -30.850 bonds (distance) P-C4' energy: -25.737 flat angles C4'-P-C4' energy: -28.685 flat angles P-C4'-P energy: -26.756 tors. eta vs tors. theta energy: -49.321 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.618 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -582.529237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.529237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.900838 (E_RNA) where: Base-Base interactions energy: -436.408 where: short stacking energy: -167.345 Base-Backbone interact. energy: -0.291 local terms energy: -146.555130 where: bonds (distance) C4'-P energy: -19.718 bonds (distance) P-C4' energy: -23.143 flat angles C4'-P-C4' energy: -29.739 flat angles P-C4'-P energy: -25.887 tors. eta vs tors. theta energy: -48.068 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.353 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -546.294958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.294958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.944463 (E_RNA) where: Base-Base interactions energy: -404.139 where: short stacking energy: -149.151 Base-Backbone interact. energy: -0.057 local terms energy: -142.747734 where: bonds (distance) C4'-P energy: -19.510 bonds (distance) P-C4' energy: -29.285 flat angles C4'-P-C4' energy: -29.783 flat angles P-C4'-P energy: -24.831 tors. eta vs tors. theta energy: -39.339 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -525.674277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.674277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.166198 (E_RNA) where: Base-Base interactions energy: -392.164 where: short stacking energy: -147.461 Base-Backbone interact. energy: -0.078 local terms energy: -133.924067 where: bonds (distance) C4'-P energy: -23.639 bonds (distance) P-C4' energy: -28.230 flat angles C4'-P-C4' energy: -23.571 flat angles P-C4'-P energy: -16.959 tors. eta vs tors. theta energy: -41.526 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: 8 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -536.921931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.921931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.745154 (E_RNA) where: Base-Base interactions energy: -400.860 where: short stacking energy: -150.517 Base-Backbone interact. energy: -0.485 local terms energy: -136.400292 where: bonds (distance) C4'-P energy: -26.222 bonds (distance) P-C4' energy: -15.286 flat angles C4'-P-C4' energy: -28.833 flat angles P-C4'-P energy: -26.275 tors. eta vs tors. theta energy: -39.785 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -522.450664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.450664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.063924 (E_RNA) where: Base-Base interactions energy: -388.640 where: short stacking energy: -144.765 Base-Backbone interact. energy: -0.235 local terms energy: -134.189020 where: bonds (distance) C4'-P energy: -22.331 bonds (distance) P-C4' energy: -29.870 flat angles C4'-P-C4' energy: -30.488 flat angles P-C4'-P energy: -13.037 tors. eta vs tors. theta energy: -38.464 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -491.555410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.555410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.898490 (E_RNA) where: Base-Base interactions energy: -366.506 where: short stacking energy: -137.431 Base-Backbone interact. energy: -1.865 local terms energy: -126.527334 where: bonds (distance) C4'-P energy: -24.164 bonds (distance) P-C4' energy: -24.429 flat angles C4'-P-C4' energy: -21.096 flat angles P-C4'-P energy: -19.885 tors. eta vs tors. theta energy: -36.953 Dist. restrs. and SS energy: 3.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -393.705387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.705387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.670259 (E_RNA) where: Base-Base interactions energy: -293.102 where: short stacking energy: -117.765 Base-Backbone interact. energy: 2.520 local terms energy: -110.088540 where: bonds (distance) C4'-P energy: -16.849 bonds (distance) P-C4' energy: -28.633 flat angles C4'-P-C4' energy: -22.141 flat angles P-C4'-P energy: -15.289 tors. eta vs tors. theta energy: -27.176 Dist. restrs. and SS energy: 6.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -601.643520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.643520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.791694 (E_RNA) where: Base-Base interactions energy: -440.892 where: short stacking energy: -171.698 Base-Backbone interact. energy: -0.242 local terms energy: -160.658338 where: bonds (distance) C4'-P energy: -28.405 bonds (distance) P-C4' energy: -24.711 flat angles C4'-P-C4' energy: -30.848 flat angles P-C4'-P energy: -27.255 tors. eta vs tors. theta energy: -49.439 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: 1 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -604.663944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.663944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.918940 (E_RNA) where: Base-Base interactions energy: -438.350 where: short stacking energy: -167.978 Base-Backbone interact. energy: -0.007 local terms energy: -166.562458 where: bonds (distance) C4'-P energy: -24.201 bonds (distance) P-C4' energy: -28.110 flat angles C4'-P-C4' energy: -34.868 flat angles P-C4'-P energy: -26.614 tors. eta vs tors. theta energy: -52.769 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -595.485116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.485116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.721041 (E_RNA) where: Base-Base interactions energy: -431.844 where: short stacking energy: -169.546 Base-Backbone interact. energy: -0.003 local terms energy: -163.873629 where: bonds (distance) C4'-P energy: -29.989 bonds (distance) P-C4' energy: -30.439 flat angles C4'-P-C4' energy: -32.567 flat angles P-C4'-P energy: -21.910 tors. eta vs tors. theta energy: -48.968 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -577.102088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.102088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.705436 (E_RNA) where: Base-Base interactions energy: -431.319 where: short stacking energy: -166.009 Base-Backbone interact. energy: -0.001 local terms energy: -146.787235 where: bonds (distance) C4'-P energy: -25.875 bonds (distance) P-C4' energy: -24.630 flat angles C4'-P-C4' energy: -27.850 flat angles P-C4'-P energy: -21.609 tors. eta vs tors. theta energy: -46.823 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.402 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -549.828209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.828209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.279145 (E_RNA) where: Base-Base interactions energy: -421.523 where: short stacking energy: -161.645 Base-Backbone interact. energy: 0.860 local terms energy: -129.615539 where: bonds (distance) C4'-P energy: -21.772 bonds (distance) P-C4' energy: -23.540 flat angles C4'-P-C4' energy: -23.163 flat angles P-C4'-P energy: -22.330 tors. eta vs tors. theta energy: -38.810 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: 6, replica: 2 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -538.075098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.075098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.427078 (E_RNA) where: Base-Base interactions energy: -401.276 where: short stacking energy: -140.923 Base-Backbone interact. energy: -0.523 local terms energy: -136.628608 where: bonds (distance) C4'-P energy: -25.112 bonds (distance) P-C4' energy: -24.281 flat angles C4'-P-C4' energy: -24.565 flat angles P-C4'-P energy: -22.216 tors. eta vs tors. theta energy: -40.455 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -502.157044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.157044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.905126 (E_RNA) where: Base-Base interactions energy: -375.072 where: short stacking energy: -141.779 Base-Backbone interact. energy: 0.913 local terms energy: -129.746711 where: bonds (distance) C4'-P energy: -25.025 bonds (distance) P-C4' energy: -22.457 flat angles C4'-P-C4' energy: -25.025 flat angles P-C4'-P energy: -17.969 tors. eta vs tors. theta energy: -39.270 Dist. restrs. and SS energy: 1.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -512.186715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.186715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.905968 (E_RNA) where: Base-Base interactions energy: -387.825 where: short stacking energy: -150.892 Base-Backbone interact. energy: 5.400 local terms energy: -130.480589 where: bonds (distance) C4'-P energy: -25.882 bonds (distance) P-C4' energy: -13.208 flat angles C4'-P-C4' energy: -30.132 flat angles P-C4'-P energy: -19.329 tors. eta vs tors. theta energy: -41.929 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: 9, replica: 6 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -482.043695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.043695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.305114 (E_RNA) where: Base-Base interactions energy: -357.004 where: short stacking energy: -131.285 Base-Backbone interact. energy: -0.606 local terms energy: -125.694818 where: bonds (distance) C4'-P energy: -16.394 bonds (distance) P-C4' energy: -30.771 flat angles C4'-P-C4' energy: -27.305 flat angles P-C4'-P energy: -17.614 tors. eta vs tors. theta energy: -33.610 Dist. restrs. and SS energy: 1.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -400.955650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.955650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.957777 (E_RNA) where: Base-Base interactions energy: -296.328 where: short stacking energy: -113.176 Base-Backbone interact. energy: 0.686 local terms energy: -112.488127 where: bonds (distance) C4'-P energy: -25.937 bonds (distance) P-C4' energy: -24.199 flat angles C4'-P-C4' energy: -21.666 flat angles P-C4'-P energy: -15.926 tors. eta vs tors. theta energy: -24.760 Dist. restrs. and SS energy: 6.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.172 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -607.025635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.025635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.300239 (E_RNA) where: Base-Base interactions energy: -434.576 where: short stacking energy: -171.584 Base-Backbone interact. energy: -0.000 local terms energy: -172.723831 where: bonds (distance) C4'-P energy: -30.574 bonds (distance) P-C4' energy: -30.749 flat angles C4'-P-C4' energy: -35.481 flat angles P-C4'-P energy: -26.471 tors. eta vs tors. theta energy: -49.450 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: 7 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -590.651295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.651295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.682363 (E_RNA) where: Base-Base interactions energy: -438.957 where: short stacking energy: -167.554 Base-Backbone interact. energy: -0.002 local terms energy: -152.095290 where: bonds (distance) C4'-P energy: -24.652 bonds (distance) P-C4' energy: -23.491 flat angles C4'-P-C4' energy: -30.300 flat angles P-C4'-P energy: -22.665 tors. eta vs tors. theta energy: -50.988 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.371 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -590.617454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.617454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.050514 (E_RNA) where: Base-Base interactions energy: -432.829 where: short stacking energy: -169.934 Base-Backbone interact. energy: -0.000 local terms energy: -159.285431 where: bonds (distance) C4'-P energy: -28.366 bonds (distance) P-C4' energy: -21.303 flat angles C4'-P-C4' energy: -34.733 flat angles P-C4'-P energy: -25.103 tors. eta vs tors. theta energy: -49.780 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.064 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -570.800902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.800902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.963530 (E_RNA) where: Base-Base interactions energy: -421.031 where: short stacking energy: -159.555 Base-Backbone interact. energy: -0.001 local terms energy: -149.931331 where: bonds (distance) C4'-P energy: -27.152 bonds (distance) P-C4' energy: -28.524 flat angles C4'-P-C4' energy: -23.860 flat angles P-C4'-P energy: -22.155 tors. eta vs tors. theta energy: -48.240 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: 10 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -537.076908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.076908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.886565 (E_RNA) where: Base-Base interactions energy: -395.720 where: short stacking energy: -155.062 Base-Backbone interact. energy: 1.554 local terms energy: -143.720692 where: bonds (distance) C4'-P energy: -18.528 bonds (distance) P-C4' energy: -31.974 flat angles C4'-P-C4' energy: -29.888 flat angles P-C4'-P energy: -21.305 tors. eta vs tors. theta energy: -42.025 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -535.009509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.009509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.501832 (E_RNA) where: Base-Base interactions energy: -388.755 where: short stacking energy: -141.252 Base-Backbone interact. energy: 1.291 local terms energy: -148.037852 where: bonds (distance) C4'-P energy: -28.392 bonds (distance) P-C4' energy: -28.331 flat angles C4'-P-C4' energy: -28.869 flat angles P-C4'-P energy: -22.674 tors. eta vs tors. theta energy: -39.771 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: 241 Temperature: 1.200000 Total energy: -506.703360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.703360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.484530 (E_RNA) where: Base-Base interactions energy: -372.151 where: short stacking energy: -135.479 Base-Backbone interact. energy: 0.148 local terms energy: -135.480910 where: bonds (distance) C4'-P energy: -21.449 bonds (distance) P-C4' energy: -23.796 flat angles C4'-P-C4' energy: -26.871 flat angles P-C4'-P energy: -25.127 tors. eta vs tors. theta energy: -38.238 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: 8, replica: 8 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -516.556529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.556529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.636150 (E_RNA) where: Base-Base interactions energy: -386.047 where: short stacking energy: -146.518 Base-Backbone interact. energy: -0.095 local terms energy: -131.493511 where: bonds (distance) C4'-P energy: -17.426 bonds (distance) P-C4' energy: -21.244 flat angles C4'-P-C4' energy: -29.037 flat angles P-C4'-P energy: -21.452 tors. eta vs tors. theta energy: -42.335 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: 9, replica: 6 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -505.014340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.014340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.458883 (E_RNA) where: Base-Base interactions energy: -372.544 where: short stacking energy: -129.875 Base-Backbone interact. energy: -0.769 local terms energy: -132.145455 where: bonds (distance) C4'-P energy: -19.155 bonds (distance) P-C4' energy: -24.198 flat angles C4'-P-C4' energy: -25.771 flat angles P-C4'-P energy: -21.299 tors. eta vs tors. theta energy: -41.722 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: 3 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -393.201422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.201422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.578142 (E_RNA) where: Base-Base interactions energy: -292.128 where: short stacking energy: -108.835 Base-Backbone interact. energy: -0.920 local terms energy: -110.597346 where: bonds (distance) C4'-P energy: -17.939 bonds (distance) P-C4' energy: -18.489 flat angles C4'-P-C4' energy: -28.575 flat angles P-C4'-P energy: -17.203 tors. eta vs tors. theta energy: -28.391 Dist. restrs. and SS energy: 9.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.068 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -597.558997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.558997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.838520 (E_RNA) where: Base-Base interactions energy: -428.435 where: short stacking energy: -168.617 Base-Backbone interact. energy: -0.157 local terms energy: -169.246856 where: bonds (distance) C4'-P energy: -32.138 bonds (distance) P-C4' energy: -29.236 flat angles C4'-P-C4' energy: -31.651 flat angles P-C4'-P energy: -26.391 tors. eta vs tors. theta energy: -49.831 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: 5 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -607.847696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.847696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.108118 (E_RNA) where: Base-Base interactions energy: -443.653 where: short stacking energy: -167.268 Base-Backbone interact. energy: -0.156 local terms energy: -164.298731 where: bonds (distance) C4'-P energy: -22.992 bonds (distance) P-C4' energy: -30.771 flat angles C4'-P-C4' energy: -34.924 flat angles P-C4'-P energy: -26.169 tors. eta vs tors. theta energy: -49.442 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -587.258973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.258973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.592004 (E_RNA) where: Base-Base interactions energy: -433.960 where: short stacking energy: -165.929 Base-Backbone interact. energy: -0.004 local terms energy: -153.628211 where: bonds (distance) C4'-P energy: -24.632 bonds (distance) P-C4' energy: -27.169 flat angles C4'-P-C4' energy: -30.497 flat angles P-C4'-P energy: -22.523 tors. eta vs tors. theta energy: -48.807 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: 1 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -595.422924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.422924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.555184 (E_RNA) where: Base-Base interactions energy: -440.414 where: short stacking energy: -170.912 Base-Backbone interact. energy: -0.123 local terms energy: -155.018187 where: bonds (distance) C4'-P energy: -26.290 bonds (distance) P-C4' energy: -23.397 flat angles C4'-P-C4' energy: -31.065 flat angles P-C4'-P energy: -22.001 tors. eta vs tors. theta energy: -52.265 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: 5, replica: 2 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -535.869626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.869626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.468910 (E_RNA) where: Base-Base interactions energy: -396.364 where: short stacking energy: -149.439 Base-Backbone interact. energy: 2.057 local terms energy: -142.162043 where: bonds (distance) C4'-P energy: -21.328 bonds (distance) P-C4' energy: -26.535 flat angles C4'-P-C4' energy: -29.952 flat angles P-C4'-P energy: -24.887 tors. eta vs tors. theta energy: -39.461 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: 6, replica: 10 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -520.073565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.073565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.292459 (E_RNA) where: Base-Base interactions energy: -385.792 where: short stacking energy: -146.500 Base-Backbone interact. energy: 5.766 local terms energy: -141.266625 where: bonds (distance) C4'-P energy: -21.528 bonds (distance) P-C4' energy: -23.627 flat angles C4'-P-C4' energy: -29.862 flat angles P-C4'-P energy: -24.843 tors. eta vs tors. theta energy: -41.407 Dist. restrs. and SS energy: 1.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -515.783836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.783836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.936755 (E_RNA) where: Base-Base interactions energy: -388.654 where: short stacking energy: -148.347 Base-Backbone interact. energy: 4.625 local terms energy: -132.907846 where: bonds (distance) C4'-P energy: -24.926 bonds (distance) P-C4' energy: -22.432 flat angles C4'-P-C4' energy: -25.934 flat angles P-C4'-P energy: -20.809 tors. eta vs tors. theta energy: -38.807 Dist. restrs. and SS energy: 1.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -500.659805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.659805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.048183 (E_RNA) where: Base-Base interactions energy: -376.153 where: short stacking energy: -142.390 Base-Backbone interact. energy: -0.284 local terms energy: -124.610733 where: bonds (distance) C4'-P energy: -21.568 bonds (distance) P-C4' energy: -20.517 flat angles C4'-P-C4' energy: -25.316 flat angles P-C4'-P energy: -19.244 tors. eta vs tors. theta energy: -37.966 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: 6 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -504.313046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.313046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.932517 (E_RNA) where: Base-Base interactions energy: -379.916 where: short stacking energy: -139.996 Base-Backbone interact. energy: -0.745 local terms energy: -124.271465 where: bonds (distance) C4'-P energy: -18.444 bonds (distance) P-C4' energy: -23.373 flat angles C4'-P-C4' energy: -27.346 flat angles P-C4'-P energy: -16.130 tors. eta vs tors. theta energy: -38.979 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: 10, replica: 3 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -407.109806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.109806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.133482 (E_RNA) where: Base-Base interactions energy: -311.702 where: short stacking energy: -109.823 Base-Backbone interact. energy: 0.657 local terms energy: -102.088052 where: bonds (distance) C4'-P energy: -22.713 bonds (distance) P-C4' energy: -21.223 flat angles C4'-P-C4' energy: -23.678 flat angles P-C4'-P energy: -12.517 tors. eta vs tors. theta energy: -21.957 Dist. restrs. and SS energy: 6.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -601.848980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.848980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.085838 (E_RNA) where: Base-Base interactions energy: -448.817 where: short stacking energy: -174.750 Base-Backbone interact. energy: -0.013 local terms energy: -153.255964 where: bonds (distance) C4'-P energy: -26.383 bonds (distance) P-C4' energy: -23.970 flat angles C4'-P-C4' energy: -32.458 flat angles P-C4'-P energy: -19.696 tors. eta vs tors. theta energy: -50.749 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: 243 Temperature: 0.950000 Total energy: -606.787303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.787303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.066865 (E_RNA) where: Base-Base interactions energy: -441.948 where: short stacking energy: -171.773 Base-Backbone interact. energy: -0.123 local terms energy: -164.996101 where: bonds (distance) C4'-P energy: -29.180 bonds (distance) P-C4' energy: -28.345 flat angles C4'-P-C4' energy: -31.960 flat angles P-C4'-P energy: -25.547 tors. eta vs tors. theta energy: -49.963 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: 9 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -593.565317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.565317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.770762 (E_RNA) where: Base-Base interactions energy: -435.856 where: short stacking energy: -168.408 Base-Backbone interact. energy: -0.043 local terms energy: -157.872141 where: bonds (distance) C4'-P energy: -27.956 bonds (distance) P-C4' energy: -25.169 flat angles C4'-P-C4' energy: -31.660 flat angles P-C4'-P energy: -23.220 tors. eta vs tors. theta energy: -49.866 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: 1 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -589.352322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.352322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.586017 (E_RNA) where: Base-Base interactions energy: -436.828 where: short stacking energy: -168.493 Base-Backbone interact. energy: -0.242 local terms energy: -152.516241 where: bonds (distance) C4'-P energy: -25.449 bonds (distance) P-C4' energy: -25.873 flat angles C4'-P-C4' energy: -28.095 flat angles P-C4'-P energy: -22.803 tors. eta vs tors. theta energy: -50.296 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -542.074937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.074937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.363778 (E_RNA) where: Base-Base interactions energy: -405.934 where: short stacking energy: -151.551 Base-Backbone interact. energy: 0.095 local terms energy: -137.524600 where: bonds (distance) C4'-P energy: -23.133 bonds (distance) P-C4' energy: -25.813 flat angles C4'-P-C4' energy: -25.592 flat angles P-C4'-P energy: -22.152 tors. eta vs tors. theta energy: -40.834 Dist. restrs. and SS energy: 1.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -527.473166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.473166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.884992 (E_RNA) where: Base-Base interactions energy: -399.450 where: short stacking energy: -153.079 Base-Backbone interact. energy: 3.858 local terms energy: -132.292453 where: bonds (distance) C4'-P energy: -25.428 bonds (distance) P-C4' energy: -25.457 flat angles C4'-P-C4' energy: -23.611 flat angles P-C4'-P energy: -18.762 tors. eta vs tors. theta energy: -39.034 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: 10 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -527.740682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.740682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.074834 (E_RNA) where: Base-Base interactions energy: -401.168 where: short stacking energy: -147.206 Base-Backbone interact. energy: 9.699 local terms energy: -136.605737 where: bonds (distance) C4'-P energy: -20.342 bonds (distance) P-C4' energy: -26.719 flat angles C4'-P-C4' energy: -29.903 flat angles P-C4'-P energy: -20.887 tors. eta vs tors. theta energy: -38.754 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -507.513866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.513866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.214492 (E_RNA) where: Base-Base interactions energy: -369.487 where: short stacking energy: -134.609 Base-Backbone interact. energy: -1.093 local terms energy: -138.634588 where: bonds (distance) C4'-P energy: -20.484 bonds (distance) P-C4' energy: -29.886 flat angles C4'-P-C4' energy: -29.134 flat angles P-C4'-P energy: -19.944 tors. eta vs tors. theta energy: -39.187 Dist. restrs. and SS energy: 1.701 (S_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: 243 Temperature: 1.300000 Total energy: -507.947934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.947934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.690330 (E_RNA) where: Base-Base interactions energy: -388.613 where: short stacking energy: -152.215 Base-Backbone interact. energy: -0.243 local terms energy: -119.834158 where: bonds (distance) C4'-P energy: -22.186 bonds (distance) P-C4' energy: -17.586 flat angles C4'-P-C4' energy: -28.897 flat angles P-C4'-P energy: -15.761 tors. eta vs tors. theta energy: -35.405 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -406.065269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.065269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.297668 (E_RNA) where: Base-Base interactions energy: -303.320 where: short stacking energy: -115.552 Base-Backbone interact. energy: -0.232 local terms energy: -108.745638 where: bonds (distance) C4'-P energy: -25.142 bonds (distance) P-C4' energy: -25.111 flat angles C4'-P-C4' energy: -19.679 flat angles P-C4'-P energy: -11.846 tors. eta vs tors. theta energy: -26.969 Dist. restrs. and SS energy: 6.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -611.118587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.118587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.446619 (E_RNA) where: Base-Base interactions energy: -446.861 where: short stacking energy: -175.681 Base-Backbone interact. energy: -0.456 local terms energy: -164.129500 where: bonds (distance) C4'-P energy: -28.816 bonds (distance) P-C4' energy: -30.907 flat angles C4'-P-C4' energy: -30.548 flat angles P-C4'-P energy: -25.942 tors. eta vs tors. theta energy: -47.916 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: 2, replica: 7 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -595.573314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.573314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.702015 (E_RNA) where: Base-Base interactions energy: -433.390 where: short stacking energy: -165.408 Base-Backbone interact. energy: -0.001 local terms energy: -162.310854 where: bonds (distance) C4'-P energy: -23.235 bonds (distance) P-C4' energy: -32.773 flat angles C4'-P-C4' energy: -30.892 flat angles P-C4'-P energy: -26.374 tors. eta vs tors. theta energy: -49.036 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: 1 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -590.819779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.819779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.031941 (E_RNA) where: Base-Base interactions energy: -438.330 where: short stacking energy: -166.218 Base-Backbone interact. energy: -0.003 local terms energy: -152.699643 where: bonds (distance) C4'-P energy: -27.638 bonds (distance) P-C4' energy: -25.146 flat angles C4'-P-C4' energy: -31.332 flat angles P-C4'-P energy: -21.299 tors. eta vs tors. theta energy: -47.284 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: 9 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -583.758454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.758454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.943578 (E_RNA) where: Base-Base interactions energy: -431.102 where: short stacking energy: -163.778 Base-Backbone interact. energy: -0.002 local terms energy: -152.839606 where: bonds (distance) C4'-P energy: -26.106 bonds (distance) P-C4' energy: -26.601 flat angles C4'-P-C4' energy: -29.765 flat angles P-C4'-P energy: -22.263 tors. eta vs tors. theta energy: -48.104 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -544.853724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.853724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.154093 (E_RNA) where: Base-Base interactions energy: -398.198 where: short stacking energy: -149.855 Base-Backbone interact. energy: -1.223 local terms energy: -145.733004 where: bonds (distance) C4'-P energy: -26.636 bonds (distance) P-C4' energy: -25.609 flat angles C4'-P-C4' energy: -30.088 flat angles P-C4'-P energy: -23.626 tors. eta vs tors. theta energy: -39.773 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: 8 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -515.847314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.847314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.270601 (E_RNA) where: Base-Base interactions energy: -399.580 where: short stacking energy: -148.958 Base-Backbone interact. energy: 0.786 local terms energy: -117.476220 where: bonds (distance) C4'-P energy: -12.905 bonds (distance) P-C4' energy: -23.810 flat angles C4'-P-C4' energy: -21.370 flat angles P-C4'-P energy: -21.957 tors. eta vs tors. theta energy: -37.434 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: 7, replica: 6 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -525.842597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.842597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.039506 (E_RNA) where: Base-Base interactions energy: -392.425 where: short stacking energy: -153.016 Base-Backbone interact. energy: 1.654 local terms energy: -136.268771 where: bonds (distance) C4'-P energy: -25.511 bonds (distance) P-C4' energy: -22.753 flat angles C4'-P-C4' energy: -29.923 flat angles P-C4'-P energy: -17.085 tors. eta vs tors. theta energy: -40.996 Dist. restrs. and SS energy: 1.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -513.846391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.846391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.032070 (E_RNA) where: Base-Base interactions energy: -397.740 where: short stacking energy: -145.484 Base-Backbone interact. energy: -0.570 local terms energy: -115.722164 where: bonds (distance) C4'-P energy: -20.352 bonds (distance) P-C4' energy: -23.632 flat angles C4'-P-C4' energy: -15.321 flat angles P-C4'-P energy: -17.032 tors. eta vs tors. theta energy: -39.384 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -374.410607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.410607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.878473 (E_RNA) where: Base-Base interactions energy: -270.268 where: short stacking energy: -110.682 Base-Backbone interact. energy: -0.970 local terms energy: -116.640543 where: bonds (distance) C4'-P energy: -15.153 bonds (distance) P-C4' energy: -30.663 flat angles C4'-P-C4' energy: -26.158 flat angles P-C4'-P energy: -17.062 tors. eta vs tors. theta energy: -27.605 Dist. restrs. and SS energy: 13.468 (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: 4 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -500.156123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.156123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.656063 (E_RNA) where: Base-Base interactions energy: -376.703 where: short stacking energy: -145.648 Base-Backbone interact. energy: 1.099 local terms energy: -125.052388 where: bonds (distance) C4'-P energy: -18.448 bonds (distance) P-C4' energy: -17.346 flat angles C4'-P-C4' energy: -31.122 flat angles P-C4'-P energy: -18.512 tors. eta vs tors. theta energy: -39.625 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -607.898107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.898107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.051746 (E_RNA) where: Base-Base interactions energy: -448.375 where: short stacking energy: -171.948 Base-Backbone interact. energy: -0.002 local terms energy: -159.675268 where: bonds (distance) C4'-P energy: -22.331 bonds (distance) P-C4' energy: -30.284 flat angles C4'-P-C4' energy: -34.732 flat angles P-C4'-P energy: -21.983 tors. eta vs tors. theta energy: -50.346 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -601.938817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.938817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.168562 (E_RNA) where: Base-Base interactions energy: -430.257 where: short stacking energy: -163.779 Base-Backbone interact. energy: -0.012 local terms energy: -171.900226 where: bonds (distance) C4'-P energy: -31.977 bonds (distance) P-C4' energy: -30.155 flat angles C4'-P-C4' energy: -33.573 flat angles P-C4'-P energy: -25.149 tors. eta vs tors. theta energy: -51.046 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -588.029407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.029407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.352049 (E_RNA) where: Base-Base interactions energy: -428.712 where: short stacking energy: -166.735 Base-Backbone interact. energy: -0.030 local terms energy: -159.610743 where: bonds (distance) C4'-P energy: -29.265 bonds (distance) P-C4' energy: -26.890 flat angles C4'-P-C4' energy: -32.137 flat angles P-C4'-P energy: -24.068 tors. eta vs tors. theta energy: -47.251 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: 4, replica: 9 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -584.551746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.551746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.994973 (E_RNA) where: Base-Base interactions energy: -428.149 where: short stacking energy: -168.366 Base-Backbone interact. energy: -0.002 local terms energy: -156.844248 where: bonds (distance) C4'-P energy: -28.017 bonds (distance) P-C4' energy: -25.699 flat angles C4'-P-C4' energy: -32.104 flat angles P-C4'-P energy: -22.705 tors. eta vs tors. theta energy: -48.320 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: 245 Temperature: 1.100000 Total energy: -549.862188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.862188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.125634 (E_RNA) where: Base-Base interactions energy: -406.894 where: short stacking energy: -151.623 Base-Backbone interact. energy: 0.109 local terms energy: -143.340955 where: bonds (distance) C4'-P energy: -27.502 bonds (distance) P-C4' energy: -25.829 flat angles C4'-P-C4' energy: -27.608 flat angles P-C4'-P energy: -20.219 tors. eta vs tors. theta energy: -42.183 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -543.956104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.956104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.784147 (E_RNA) where: Base-Base interactions energy: -402.214 where: short stacking energy: -150.007 Base-Backbone interact. energy: -0.144 local terms energy: -142.426073 where: bonds (distance) C4'-P energy: -28.790 bonds (distance) P-C4' energy: -19.075 flat angles C4'-P-C4' energy: -28.061 flat angles P-C4'-P energy: -26.912 tors. eta vs tors. theta energy: -39.588 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: 7, replica: 6 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -528.853536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.853536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.251846 (E_RNA) where: Base-Base interactions energy: -394.503 where: short stacking energy: -151.271 Base-Backbone interact. energy: -1.252 local terms energy: -133.496383 where: bonds (distance) C4'-P energy: -26.191 bonds (distance) P-C4' energy: -16.475 flat angles C4'-P-C4' energy: -29.787 flat angles P-C4'-P energy: -20.031 tors. eta vs tors. theta energy: -41.012 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -522.394105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.394105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.804916 (E_RNA) where: Base-Base interactions energy: -382.327 where: short stacking energy: -152.622 Base-Backbone interact. energy: 3.972 local terms energy: -144.449721 where: bonds (distance) C4'-P energy: -23.345 bonds (distance) P-C4' energy: -26.588 flat angles C4'-P-C4' energy: -32.004 flat angles P-C4'-P energy: -22.650 tors. eta vs tors. theta energy: -39.863 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: 9, replica: 3 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -388.197275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.197275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.758226 (E_RNA) where: Base-Base interactions energy: -273.484 where: short stacking energy: -104.177 Base-Backbone interact. energy: -0.257 local terms energy: -125.016884 where: bonds (distance) C4'-P energy: -24.237 bonds (distance) P-C4' energy: -27.996 flat angles C4'-P-C4' energy: -25.084 flat angles P-C4'-P energy: -20.731 tors. eta vs tors. theta energy: -26.969 Dist. restrs. and SS energy: 10.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -473.322625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.322625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.893200 (E_RNA) where: Base-Base interactions energy: -348.760 where: short stacking energy: -128.697 Base-Backbone interact. energy: 0.401 local terms energy: -129.534592 where: bonds (distance) C4'-P energy: -23.670 bonds (distance) P-C4' energy: -21.439 flat angles C4'-P-C4' energy: -28.523 flat angles P-C4'-P energy: -20.016 tors. eta vs tors. theta energy: -35.886 Dist. restrs. and SS energy: 4.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -606.113043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.113043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.466841 (E_RNA) where: Base-Base interactions energy: -444.643 where: short stacking energy: -173.329 Base-Backbone interact. energy: -0.001 local terms energy: -161.822492 where: bonds (distance) C4'-P energy: -29.433 bonds (distance) P-C4' energy: -23.140 flat angles C4'-P-C4' energy: -32.973 flat angles P-C4'-P energy: -23.753 tors. eta vs tors. theta energy: -52.524 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -599.126221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.126221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.808927 (E_RNA) where: Base-Base interactions energy: -436.467 where: short stacking energy: -169.078 Base-Backbone interact. energy: -0.320 local terms energy: -163.021677 where: bonds (distance) C4'-P energy: -27.092 bonds (distance) P-C4' energy: -28.015 flat angles C4'-P-C4' energy: -30.879 flat angles P-C4'-P energy: -26.375 tors. eta vs tors. theta energy: -50.660 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: 7 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -580.942078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.942078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.156128 (E_RNA) where: Base-Base interactions energy: -420.044 where: short stacking energy: -160.185 Base-Backbone interact. energy: 0.179 local terms energy: -161.290520 where: bonds (distance) C4'-P energy: -30.619 bonds (distance) P-C4' energy: -29.862 flat angles C4'-P-C4' energy: -28.057 flat angles P-C4'-P energy: -23.393 tors. eta vs tors. theta energy: -49.361 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -586.745880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.745880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.972967 (E_RNA) where: Base-Base interactions energy: -432.778 where: short stacking energy: -164.894 Base-Backbone interact. energy: -0.314 local terms energy: -153.880242 where: bonds (distance) C4'-P energy: -28.336 bonds (distance) P-C4' energy: -23.644 flat angles C4'-P-C4' energy: -28.358 flat angles P-C4'-P energy: -24.349 tors. eta vs tors. theta energy: -49.193 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -542.879176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.879176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.013104 (E_RNA) where: Base-Base interactions energy: -409.620 where: short stacking energy: -155.039 Base-Backbone interact. energy: 2.556 local terms energy: -135.949673 where: bonds (distance) C4'-P energy: -20.868 bonds (distance) P-C4' energy: -25.108 flat angles C4'-P-C4' energy: -30.466 flat angles P-C4'-P energy: -20.804 tors. eta vs tors. theta energy: -38.704 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -540.769848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.769848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.073694 (E_RNA) where: Base-Base interactions energy: -395.563 where: short stacking energy: -151.696 Base-Backbone interact. energy: -0.938 local terms energy: -144.573028 where: bonds (distance) C4'-P energy: -26.951 bonds (distance) P-C4' energy: -20.755 flat angles C4'-P-C4' energy: -30.156 flat angles P-C4'-P energy: -25.268 tors. eta vs tors. theta energy: -41.443 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: 10 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -517.536711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.536711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.515209 (E_RNA) where: Base-Base interactions energy: -387.523 where: short stacking energy: -141.308 Base-Backbone interact. energy: -0.221 local terms energy: -130.771289 where: bonds (distance) C4'-P energy: -18.444 bonds (distance) P-C4' energy: -26.869 flat angles C4'-P-C4' energy: -28.201 flat angles P-C4'-P energy: -14.318 tors. eta vs tors. theta energy: -42.939 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: 6 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -522.967671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.967671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.429575 (E_RNA) where: Base-Base interactions energy: -381.406 where: short stacking energy: -142.480 Base-Backbone interact. energy: 0.289 local terms energy: -142.312215 where: bonds (distance) C4'-P energy: -26.439 bonds (distance) P-C4' energy: -23.361 flat angles C4'-P-C4' energy: -31.850 flat angles P-C4'-P energy: -21.926 tors. eta vs tors. theta energy: -38.736 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -478.071714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.071714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.304733 (E_RNA) where: Base-Base interactions energy: -352.471 where: short stacking energy: -132.708 Base-Backbone interact. energy: -0.650 local terms energy: -127.184438 where: bonds (distance) C4'-P energy: -24.558 bonds (distance) P-C4' energy: -19.662 flat angles C4'-P-C4' energy: -28.962 flat angles P-C4'-P energy: -19.347 tors. eta vs tors. theta energy: -34.656 Dist. restrs. and SS energy: 2.233 (S_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: 246 Temperature: 1.350000 Total energy: -395.454801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.454801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.080993 (E_RNA) where: Base-Base interactions energy: -301.564 where: short stacking energy: -106.206 Base-Backbone interact. energy: -0.857 local terms energy: -100.659760 where: bonds (distance) C4'-P energy: -23.403 bonds (distance) P-C4' energy: -18.398 flat angles C4'-P-C4' energy: -20.564 flat angles P-C4'-P energy: -11.542 tors. eta vs tors. theta energy: -26.754 Dist. restrs. and SS energy: 7.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -607.558163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.558163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.647491 (E_RNA) where: Base-Base interactions energy: -447.056 where: short stacking energy: -174.134 Base-Backbone interact. energy: -0.004 local terms energy: -160.587483 where: bonds (distance) C4'-P energy: -23.981 bonds (distance) P-C4' energy: -31.989 flat angles C4'-P-C4' energy: -29.117 flat angles P-C4'-P energy: -23.852 tors. eta vs tors. theta energy: -51.648 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: 7 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -593.523167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.523167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.657988 (E_RNA) where: Base-Base interactions energy: -433.723 where: short stacking energy: -165.870 Base-Backbone interact. energy: -0.001 local terms energy: -159.933967 where: bonds (distance) C4'-P energy: -25.009 bonds (distance) P-C4' energy: -29.009 flat angles C4'-P-C4' energy: -33.760 flat angles P-C4'-P energy: -22.097 tors. eta vs tors. theta energy: -50.059 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: 1 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -595.771818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.771818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.929649 (E_RNA) where: Base-Base interactions energy: -434.364 where: short stacking energy: -165.773 Base-Backbone interact. energy: -0.123 local terms energy: -161.442912 where: bonds (distance) C4'-P energy: -25.893 bonds (distance) P-C4' energy: -32.859 flat angles C4'-P-C4' energy: -30.498 flat angles P-C4'-P energy: -21.186 tors. eta vs tors. theta energy: -51.006 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: 9 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -583.711956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.711956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.902195 (E_RNA) where: Base-Base interactions energy: -433.417 where: short stacking energy: -166.543 Base-Backbone interact. energy: -0.240 local terms energy: -150.245020 where: bonds (distance) C4'-P energy: -20.858 bonds (distance) P-C4' energy: -29.968 flat angles C4'-P-C4' energy: -26.744 flat angles P-C4'-P energy: -23.500 tors. eta vs tors. theta energy: -49.174 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: 8 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -538.050545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.050545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.226199 (E_RNA) where: Base-Base interactions energy: -396.513 where: short stacking energy: -146.785 Base-Backbone interact. energy: -0.221 local terms energy: -141.492564 where: bonds (distance) C4'-P energy: -17.722 bonds (distance) P-C4' energy: -24.370 flat angles C4'-P-C4' energy: -33.504 flat angles P-C4'-P energy: -24.172 tors. eta vs tors. theta energy: -41.725 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -542.492390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.492390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.983383 (E_RNA) where: Base-Base interactions energy: -406.389 where: short stacking energy: -153.571 Base-Backbone interact. energy: -0.188 local terms energy: -136.406534 where: bonds (distance) C4'-P energy: -28.269 bonds (distance) P-C4' energy: -23.947 flat angles C4'-P-C4' energy: -25.978 flat angles P-C4'-P energy: -20.466 tors. eta vs tors. theta energy: -37.747 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -525.477684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.477684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.739719 (E_RNA) where: Base-Base interactions energy: -381.687 where: short stacking energy: -138.050 Base-Backbone interact. energy: -0.336 local terms energy: -143.716472 where: bonds (distance) C4'-P energy: -25.328 bonds (distance) P-C4' energy: -26.480 flat angles C4'-P-C4' energy: -31.929 flat angles P-C4'-P energy: -20.391 tors. eta vs tors. theta energy: -39.587 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: 8, replica: 6 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -518.771952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.771952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.121100 (E_RNA) where: Base-Base interactions energy: -383.346 where: short stacking energy: -137.547 Base-Backbone interact. energy: 0.791 local terms energy: -136.566945 where: bonds (distance) C4'-P energy: -13.228 bonds (distance) P-C4' energy: -27.664 flat angles C4'-P-C4' energy: -33.693 flat angles P-C4'-P energy: -22.222 tors. eta vs tors. theta energy: -39.761 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: 4 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -478.089150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.089150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.229850 (E_RNA) where: Base-Base interactions energy: -349.056 where: short stacking energy: -126.654 Base-Backbone interact. energy: -0.260 local terms energy: -130.913984 where: bonds (distance) C4'-P energy: -22.959 bonds (distance) P-C4' energy: -21.040 flat angles C4'-P-C4' energy: -31.044 flat angles P-C4'-P energy: -20.694 tors. eta vs tors. theta energy: -35.176 Dist. restrs. and SS energy: 2.141 (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: 3 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -407.779394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.779394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.040895 (E_RNA) where: Base-Base interactions energy: -309.204 where: short stacking energy: -113.923 Base-Backbone interact. energy: -0.371 local terms energy: -100.466653 where: bonds (distance) C4'-P energy: -13.835 bonds (distance) P-C4' energy: -28.383 flat angles C4'-P-C4' energy: -18.475 flat angles P-C4'-P energy: -15.802 tors. eta vs tors. theta energy: -23.971 Dist. restrs. and SS energy: 2.262 (S_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: 248 Temperature: 0.900000 Total energy: -600.368182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.368182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.983095 (E_RNA) where: Base-Base interactions energy: -433.403 where: short stacking energy: -172.836 Base-Backbone interact. energy: -0.213 local terms energy: -167.367045 where: bonds (distance) C4'-P energy: -29.807 bonds (distance) P-C4' energy: -28.761 flat angles C4'-P-C4' energy: -33.944 flat angles P-C4'-P energy: -24.418 tors. eta vs tors. theta energy: -50.437 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: 2, replica: 5 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -600.567975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.567975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.719650 (E_RNA) where: Base-Base interactions energy: -443.015 where: short stacking energy: -177.102 Base-Backbone interact. energy: -0.001 local terms energy: -157.703856 where: bonds (distance) C4'-P energy: -31.414 bonds (distance) P-C4' energy: -21.925 flat angles C4'-P-C4' energy: -31.578 flat angles P-C4'-P energy: -22.901 tors. eta vs tors. theta energy: -49.887 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: 9 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -591.119484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.119484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.733653 (E_RNA) where: Base-Base interactions energy: -430.044 where: short stacking energy: -160.748 Base-Backbone interact. energy: -0.000 local terms energy: -161.688918 where: bonds (distance) C4'-P energy: -23.667 bonds (distance) P-C4' energy: -27.307 flat angles C4'-P-C4' energy: -34.817 flat angles P-C4'-P energy: -25.060 tors. eta vs tors. theta energy: -50.838 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -585.552649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.552649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.751048 (E_RNA) where: Base-Base interactions energy: -430.514 where: short stacking energy: -166.318 Base-Backbone interact. energy: -0.122 local terms energy: -155.114612 where: bonds (distance) C4'-P energy: -26.896 bonds (distance) P-C4' energy: -30.833 flat angles C4'-P-C4' energy: -27.023 flat angles P-C4'-P energy: -21.664 tors. eta vs tors. theta energy: -48.699 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: 248 Temperature: 1.100000 Total energy: -541.368042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.368042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.588640 (E_RNA) where: Base-Base interactions energy: -407.215 where: short stacking energy: -152.818 Base-Backbone interact. energy: 0.857 local terms energy: -135.231549 where: bonds (distance) C4'-P energy: -25.416 bonds (distance) P-C4' energy: -28.479 flat angles C4'-P-C4' energy: -29.877 flat angles P-C4'-P energy: -14.445 tors. eta vs tors. theta energy: -37.015 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -530.630365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.630365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.287886 (E_RNA) where: Base-Base interactions energy: -403.710 where: short stacking energy: -148.042 Base-Backbone interact. energy: 0.818 local terms energy: -128.395628 where: bonds (distance) C4'-P energy: -16.907 bonds (distance) P-C4' energy: -30.273 flat angles C4'-P-C4' energy: -29.452 flat angles P-C4'-P energy: -14.424 tors. eta vs tors. theta energy: -37.340 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -515.703479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.703479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.069186 (E_RNA) where: Base-Base interactions energy: -384.007 where: short stacking energy: -144.567 Base-Backbone interact. energy: -0.022 local terms energy: -132.040153 where: bonds (distance) C4'-P energy: -27.043 bonds (distance) P-C4' energy: -23.661 flat angles C4'-P-C4' energy: -27.862 flat angles P-C4'-P energy: -13.129 tors. eta vs tors. theta energy: -40.346 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: 8, replica: 6 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -511.823604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.823604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.142048 (E_RNA) where: Base-Base interactions energy: -379.101 where: short stacking energy: -137.527 Base-Backbone interact. energy: -1.303 local terms energy: -132.738426 where: bonds (distance) C4'-P energy: -18.445 bonds (distance) P-C4' energy: -16.632 flat angles C4'-P-C4' energy: -33.779 flat angles P-C4'-P energy: -23.690 tors. eta vs tors. theta energy: -40.193 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: 9, replica: 3 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -420.327730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.327730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.708971 (E_RNA) where: Base-Base interactions energy: -306.119 where: short stacking energy: -113.568 Base-Backbone interact. energy: -0.865 local terms energy: -117.724571 where: bonds (distance) C4'-P energy: -23.348 bonds (distance) P-C4' energy: -26.018 flat angles C4'-P-C4' energy: -24.100 flat angles P-C4'-P energy: -20.294 tors. eta vs tors. theta energy: -23.964 Dist. restrs. and SS energy: 4.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -459.310640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.310640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.113319 (E_RNA) where: Base-Base interactions energy: -346.992 where: short stacking energy: -114.700 Base-Backbone interact. energy: -0.706 local terms energy: -117.742464 where: bonds (distance) C4'-P energy: -17.533 bonds (distance) P-C4' energy: -22.772 flat angles C4'-P-C4' energy: -27.831 flat angles P-C4'-P energy: -14.778 tors. eta vs tors. theta energy: -34.829 Dist. restrs. and SS energy: 4.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.326 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -608.331742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.331742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.373682 (E_RNA) where: Base-Base interactions energy: -446.600 where: short stacking energy: -172.644 Base-Backbone interact. energy: -0.000 local terms energy: -161.773217 where: bonds (distance) C4'-P energy: -22.660 bonds (distance) P-C4' energy: -29.691 flat angles C4'-P-C4' energy: -32.338 flat angles P-C4'-P energy: -27.009 tors. eta vs tors. theta energy: -50.075 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -595.433967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.433967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.560895 (E_RNA) where: Base-Base interactions energy: -434.423 where: short stacking energy: -167.660 Base-Backbone interact. energy: -0.044 local terms energy: -161.094008 where: bonds (distance) C4'-P energy: -29.445 bonds (distance) P-C4' energy: -32.851 flat angles C4'-P-C4' energy: -28.990 flat angles P-C4'-P energy: -21.472 tors. eta vs tors. theta energy: -48.336 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: 5 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -596.436491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.436491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.715136 (E_RNA) where: Base-Base interactions energy: -433.939 where: short stacking energy: -168.022 Base-Backbone interact. energy: -0.001 local terms energy: -162.775978 where: bonds (distance) C4'-P energy: -28.768 bonds (distance) P-C4' energy: -26.168 flat angles C4'-P-C4' energy: -31.774 flat angles P-C4'-P energy: -27.205 tors. eta vs tors. theta energy: -48.861 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: 1 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -588.844765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.844765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.102771 (E_RNA) where: Base-Base interactions energy: -425.515 where: short stacking energy: -159.832 Base-Backbone interact. energy: -0.001 local terms energy: -163.586404 where: bonds (distance) C4'-P energy: -26.917 bonds (distance) P-C4' energy: -27.978 flat angles C4'-P-C4' energy: -33.765 flat angles P-C4'-P energy: -25.917 tors. eta vs tors. theta energy: -49.010 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: 2 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -538.120707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.120707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.434185 (E_RNA) where: Base-Base interactions energy: -389.273 where: short stacking energy: -140.802 Base-Backbone interact. energy: 1.396 local terms energy: -150.556943 where: bonds (distance) C4'-P energy: -25.672 bonds (distance) P-C4' energy: -30.567 flat angles C4'-P-C4' energy: -30.948 flat angles P-C4'-P energy: -21.231 tors. eta vs tors. theta energy: -42.139 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: 10 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -515.691032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.691032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.207317 (E_RNA) where: Base-Base interactions energy: -376.780 where: short stacking energy: -139.730 Base-Backbone interact. energy: -0.521 local terms energy: -139.906324 where: bonds (distance) C4'-P energy: -21.183 bonds (distance) P-C4' energy: -25.799 flat angles C4'-P-C4' energy: -29.810 flat angles P-C4'-P energy: -20.467 tors. eta vs tors. theta energy: -42.647 Dist. restrs. and SS energy: 1.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -512.778767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.778767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.197743 (E_RNA) where: Base-Base interactions energy: -378.315 where: short stacking energy: -137.981 Base-Backbone interact. energy: 0.493 local terms energy: -135.375761 where: bonds (distance) C4'-P energy: -26.098 bonds (distance) P-C4' energy: -26.941 flat angles C4'-P-C4' energy: -30.836 flat angles P-C4'-P energy: -13.648 tors. eta vs tors. theta energy: -37.854 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: 6 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -517.590484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.590484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.521453 (E_RNA) where: Base-Base interactions energy: -382.538 where: short stacking energy: -141.620 Base-Backbone interact. energy: 3.436 local terms energy: -140.419948 where: bonds (distance) C4'-P energy: -29.438 bonds (distance) P-C4' energy: -27.035 flat angles C4'-P-C4' energy: -25.124 flat angles P-C4'-P energy: -19.676 tors. eta vs tors. theta energy: -39.146 Dist. restrs. and SS energy: 1.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -413.125934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.125934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.786667 (E_RNA) where: Base-Base interactions energy: -313.437 where: short stacking energy: -113.320 Base-Backbone interact. energy: 7.521 local terms energy: -110.870447 where: bonds (distance) C4'-P energy: -16.818 bonds (distance) P-C4' energy: -22.605 flat angles C4'-P-C4' energy: -26.395 flat angles P-C4'-P energy: -16.160 tors. eta vs tors. theta energy: -28.893 Dist. restrs. and SS energy: 3.661 (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: 4 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -450.349169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.349169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.012743 (E_RNA) where: Base-Base interactions energy: -332.516 where: short stacking energy: -120.880 Base-Backbone interact. energy: -0.218 local terms energy: -120.278802 where: bonds (distance) C4'-P energy: -13.970 bonds (distance) P-C4' energy: -20.510 flat angles C4'-P-C4' energy: -32.706 flat angles P-C4'-P energy: -17.613 tors. eta vs tors. theta energy: -35.480 Dist. restrs. and SS energy: 2.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -612.289824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.289824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.476710 (E_RNA) where: Base-Base interactions energy: -446.506 where: short stacking energy: -172.115 Base-Backbone interact. energy: -0.042 local terms energy: -166.473692 where: bonds (distance) C4'-P energy: -26.413 bonds (distance) P-C4' energy: -29.923 flat angles C4'-P-C4' energy: -31.284 flat angles P-C4'-P energy: -26.418 tors. eta vs tors. theta energy: -52.436 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.545 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -601.891675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.891675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.988353 (E_RNA) where: Base-Base interactions energy: -438.292 where: short stacking energy: -168.008 Base-Backbone interact. energy: -0.000 local terms energy: -163.696493 where: bonds (distance) C4'-P energy: -23.424 bonds (distance) P-C4' energy: -28.099 flat angles C4'-P-C4' energy: -33.984 flat angles P-C4'-P energy: -26.540 tors. eta vs tors. theta energy: -51.649 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: 1 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -588.255691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.255691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.460549 (E_RNA) where: Base-Base interactions energy: -434.462 where: short stacking energy: -169.580 Base-Backbone interact. energy: -0.012 local terms energy: -154.023516 where: bonds (distance) C4'-P energy: -27.278 bonds (distance) P-C4' energy: -21.214 flat angles C4'-P-C4' energy: -34.641 flat angles P-C4'-P energy: -22.973 tors. eta vs tors. theta energy: -47.917 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -588.534731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.534731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.032223 (E_RNA) where: Base-Base interactions energy: -425.248 where: short stacking energy: -169.265 Base-Backbone interact. energy: -0.001 local terms energy: -163.783218 where: bonds (distance) C4'-P energy: -27.486 bonds (distance) P-C4' energy: -28.270 flat angles C4'-P-C4' energy: -31.975 flat angles P-C4'-P energy: -25.757 tors. eta vs tors. theta energy: -50.296 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: 5, replica: 10 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -541.998407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.998407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.665899 (E_RNA) where: Base-Base interactions energy: -408.048 where: short stacking energy: -152.979 Base-Backbone interact. energy: 5.524 local terms energy: -140.141615 where: bonds (distance) C4'-P energy: -27.244 bonds (distance) P-C4' energy: -18.235 flat angles C4'-P-C4' energy: -33.563 flat angles P-C4'-P energy: -23.296 tors. eta vs tors. theta energy: -37.803 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: 6, replica: 2 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -534.422540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.422540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.118698 (E_RNA) where: Base-Base interactions energy: -400.515 where: short stacking energy: -153.821 Base-Backbone interact. energy: 2.113 local terms energy: -136.715975 where: bonds (distance) C4'-P energy: -26.789 bonds (distance) P-C4' energy: -18.205 flat angles C4'-P-C4' energy: -30.613 flat angles P-C4'-P energy: -18.504 tors. eta vs tors. theta energy: -42.606 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -528.832176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.832176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.505448 (E_RNA) where: Base-Base interactions energy: -396.119 where: short stacking energy: -146.867 Base-Backbone interact. energy: 0.513 local terms energy: -133.899396 where: bonds (distance) C4'-P energy: -24.186 bonds (distance) P-C4' energy: -27.028 flat angles C4'-P-C4' energy: -27.079 flat angles P-C4'-P energy: -17.675 tors. eta vs tors. theta energy: -37.931 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: 8, replica: 8 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -512.709117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.709117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.201350 (E_RNA) where: Base-Base interactions energy: -394.199 where: short stacking energy: -141.797 Base-Backbone interact. energy: 3.715 local terms energy: -122.717379 where: bonds (distance) C4'-P energy: -18.780 bonds (distance) P-C4' energy: -23.731 flat angles C4'-P-C4' energy: -26.692 flat angles P-C4'-P energy: -13.657 tors. eta vs tors. theta energy: -39.858 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: 9, replica: 4 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -484.335812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.335812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.640519 (E_RNA) where: Base-Base interactions energy: -362.923 where: short stacking energy: -127.050 Base-Backbone interact. energy: 0.290 local terms energy: -126.007338 where: bonds (distance) C4'-P energy: -20.819 bonds (distance) P-C4' energy: -26.967 flat angles C4'-P-C4' energy: -20.861 flat angles P-C4'-P energy: -19.121 tors. eta vs tors. theta energy: -38.239 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: 10, replica: 3 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -389.639959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.639959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.697188 (E_RNA) where: Base-Base interactions energy: -294.041 where: short stacking energy: -113.129 Base-Backbone interact. energy: 1.735 local terms energy: -104.391187 where: bonds (distance) C4'-P energy: -18.506 bonds (distance) P-C4' energy: -19.245 flat angles C4'-P-C4' energy: -21.647 flat angles P-C4'-P energy: -18.350 tors. eta vs tors. theta energy: -26.643 Dist. restrs. and SS energy: 7.057 (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: 7 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -607.101599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.101599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.489720 (E_RNA) where: Base-Base interactions energy: -436.517 where: short stacking energy: -167.693 Base-Backbone interact. energy: -0.000 local terms energy: -171.092135 where: bonds (distance) C4'-P energy: -31.579 bonds (distance) P-C4' energy: -31.210 flat angles C4'-P-C4' energy: -31.826 flat angles P-C4'-P energy: -26.900 tors. eta vs tors. theta energy: -49.578 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -608.164492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.164492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.558814 (E_RNA) where: Base-Base interactions energy: -448.250 where: short stacking energy: -174.207 Base-Backbone interact. energy: -0.001 local terms energy: -160.307301 where: bonds (distance) C4'-P energy: -26.071 bonds (distance) P-C4' energy: -30.012 flat angles C4'-P-C4' energy: -31.314 flat angles P-C4'-P energy: -20.583 tors. eta vs tors. theta energy: -52.327 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: 9 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -589.090296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.090296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.404333 (E_RNA) where: Base-Base interactions energy: -437.930 where: short stacking energy: -167.139 Base-Backbone interact. energy: -0.282 local terms energy: -151.192157 where: bonds (distance) C4'-P energy: -24.347 bonds (distance) P-C4' energy: -28.853 flat angles C4'-P-C4' energy: -29.763 flat angles P-C4'-P energy: -16.725 tors. eta vs tors. theta energy: -51.505 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -583.600148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.600148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.589212 (E_RNA) where: Base-Base interactions energy: -427.689 where: short stacking energy: -164.164 Base-Backbone interact. energy: -0.019 local terms energy: -156.881266 where: bonds (distance) C4'-P energy: -28.963 bonds (distance) P-C4' energy: -27.195 flat angles C4'-P-C4' energy: -26.778 flat angles P-C4'-P energy: -24.789 tors. eta vs tors. theta energy: -49.156 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -535.035032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.035032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.543506 (E_RNA) where: Base-Base interactions energy: -393.664 where: short stacking energy: -151.137 Base-Backbone interact. energy: 1.209 local terms energy: -143.089304 where: bonds (distance) C4'-P energy: -23.612 bonds (distance) P-C4' energy: -25.644 flat angles C4'-P-C4' energy: -28.936 flat angles P-C4'-P energy: -23.383 tors. eta vs tors. theta energy: -41.514 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: 6 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -539.159130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.159130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.526095 (E_RNA) where: Base-Base interactions energy: -398.052 where: short stacking energy: -155.401 Base-Backbone interact. energy: -0.018 local terms energy: -141.456485 where: bonds (distance) C4'-P energy: -23.810 bonds (distance) P-C4' energy: -26.703 flat angles C4'-P-C4' energy: -27.052 flat angles P-C4'-P energy: -21.663 tors. eta vs tors. theta energy: -42.229 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: 2 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -528.466179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.466179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.821278 (E_RNA) where: Base-Base interactions energy: -390.070 where: short stacking energy: -145.152 Base-Backbone interact. energy: 0.777 local terms energy: -139.528362 where: bonds (distance) C4'-P energy: -23.328 bonds (distance) P-C4' energy: -28.525 flat angles C4'-P-C4' energy: -29.548 flat angles P-C4'-P energy: -18.756 tors. eta vs tors. theta energy: -39.371 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: 4 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -504.258331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.258331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.320142 (E_RNA) where: Base-Base interactions energy: -367.623 where: short stacking energy: -140.400 Base-Backbone interact. energy: 2.428 local terms energy: -144.124417 where: bonds (distance) C4'-P energy: -29.745 bonds (distance) P-C4' energy: -21.547 flat angles C4'-P-C4' energy: -32.263 flat angles P-C4'-P energy: -21.091 tors. eta vs tors. theta energy: -39.478 Dist. restrs. and SS energy: 5.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -493.374868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.374868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.080490 (E_RNA) where: Base-Base interactions energy: -375.288 where: short stacking energy: -141.193 Base-Backbone interact. energy: 1.913 local terms energy: -122.706033 where: bonds (distance) C4'-P energy: -20.463 bonds (distance) P-C4' energy: -25.558 flat angles C4'-P-C4' energy: -22.702 flat angles P-C4'-P energy: -17.048 tors. eta vs tors. theta energy: -36.936 Dist. restrs. and SS energy: 2.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -408.050234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.050234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.124740 (E_RNA) where: Base-Base interactions energy: -300.098 where: short stacking energy: -103.221 Base-Backbone interact. energy: 1.402 local terms energy: -116.428730 where: bonds (distance) C4'-P energy: -24.691 bonds (distance) P-C4' energy: -25.839 flat angles C4'-P-C4' energy: -25.808 flat angles P-C4'-P energy: -12.612 tors. eta vs tors. theta energy: -27.478 Dist. restrs. and SS energy: 7.075 (S_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: 252 Temperature: 0.900000 Total energy: -600.838698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.838698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.336983 (E_RNA) where: Base-Base interactions energy: -437.676 where: short stacking energy: -163.972 Base-Backbone interact. energy: -0.042 local terms energy: -163.619172 where: bonds (distance) C4'-P energy: -26.463 bonds (distance) P-C4' energy: -24.327 flat angles C4'-P-C4' energy: -36.990 flat angles P-C4'-P energy: -26.119 tors. eta vs tors. theta energy: -49.721 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: 2, replica: 7 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -600.211213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.211213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.730699 (E_RNA) where: Base-Base interactions energy: -438.352 where: short stacking energy: -169.816 Base-Backbone interact. energy: -0.122 local terms energy: -162.256138 where: bonds (distance) C4'-P energy: -23.166 bonds (distance) P-C4' energy: -28.879 flat angles C4'-P-C4' energy: -32.857 flat angles P-C4'-P energy: -25.472 tors. eta vs tors. theta energy: -51.883 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: 5 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -607.387028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.387028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.619317 (E_RNA) where: Base-Base interactions energy: -445.322 where: short stacking energy: -170.662 Base-Backbone interact. energy: -0.001 local terms energy: -162.296194 where: bonds (distance) C4'-P energy: -26.554 bonds (distance) P-C4' energy: -32.256 flat angles C4'-P-C4' energy: -28.357 flat angles P-C4'-P energy: -24.623 tors. eta vs tors. theta energy: -50.507 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -592.589654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.589654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.816531 (E_RNA) where: Base-Base interactions energy: -439.838 where: short stacking energy: -168.297 Base-Backbone interact. energy: -0.001 local terms energy: -152.977850 where: bonds (distance) C4'-P energy: -26.562 bonds (distance) P-C4' energy: -22.730 flat angles C4'-P-C4' energy: -31.238 flat angles P-C4'-P energy: -23.278 tors. eta vs tors. theta energy: -49.170 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -542.538311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.538311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.110818 (E_RNA) where: Base-Base interactions energy: -393.389 where: short stacking energy: -144.133 Base-Backbone interact. energy: -0.061 local terms energy: -150.660969 where: bonds (distance) C4'-P energy: -30.478 bonds (distance) P-C4' energy: -27.386 flat angles C4'-P-C4' energy: -26.478 flat angles P-C4'-P energy: -25.203 tors. eta vs tors. theta energy: -41.115 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: 6, replica: 10 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -527.663822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.663822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.568403 (E_RNA) where: Base-Base interactions energy: -384.271 where: short stacking energy: -144.292 Base-Backbone interact. energy: -0.106 local terms energy: -144.191656 where: bonds (distance) C4'-P energy: -23.138 bonds (distance) P-C4' energy: -29.809 flat angles C4'-P-C4' energy: -32.249 flat angles P-C4'-P energy: -21.647 tors. eta vs tors. theta energy: -37.349 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: 7, replica: 4 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -530.559069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.559069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.055569 (E_RNA) where: Base-Base interactions energy: -395.775 where: short stacking energy: -138.852 Base-Backbone interact. energy: 0.377 local terms energy: -137.928372 where: bonds (distance) C4'-P energy: -24.119 bonds (distance) P-C4' energy: -25.321 flat angles C4'-P-C4' energy: -29.909 flat angles P-C4'-P energy: -21.674 tors. eta vs tors. theta energy: -36.905 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.271 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -513.182770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.182770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.503800 (E_RNA) where: Base-Base interactions energy: -381.719 where: short stacking energy: -137.427 Base-Backbone interact. energy: 2.142 local terms energy: -134.926607 where: bonds (distance) C4'-P energy: -22.938 bonds (distance) P-C4' energy: -24.367 flat angles C4'-P-C4' energy: -24.602 flat angles P-C4'-P energy: -21.945 tors. eta vs tors. theta energy: -41.074 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: 9, replica: 8 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -501.461956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.461956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.873839 (E_RNA) where: Base-Base interactions energy: -390.185 where: short stacking energy: -141.920 Base-Backbone interact. energy: 3.838 local terms energy: -115.606517 where: bonds (distance) C4'-P energy: -21.872 bonds (distance) P-C4' energy: -18.199 flat angles C4'-P-C4' energy: -20.044 flat angles P-C4'-P energy: -20.275 tors. eta vs tors. theta energy: -35.216 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -385.741679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.741679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.983108 (E_RNA) where: Base-Base interactions energy: -281.150 where: short stacking energy: -102.870 Base-Backbone interact. energy: 0.266 local terms energy: -111.099058 where: bonds (distance) C4'-P energy: -23.759 bonds (distance) P-C4' energy: -25.487 flat angles C4'-P-C4' energy: -22.507 flat angles P-C4'-P energy: -14.102 tors. eta vs tors. theta energy: -25.245 Dist. restrs. and SS energy: 6.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -603.478412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.478412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.870764 (E_RNA) where: Base-Base interactions energy: -445.373 where: short stacking energy: -172.371 Base-Backbone interact. energy: -0.281 local terms energy: -159.197384 where: bonds (distance) C4'-P energy: -23.168 bonds (distance) P-C4' energy: -26.544 flat angles C4'-P-C4' energy: -34.166 flat angles P-C4'-P energy: -25.396 tors. eta vs tors. theta energy: -49.924 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.980 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -608.842357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.842357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.198485 (E_RNA) where: Base-Base interactions energy: -441.028 where: short stacking energy: -172.530 Base-Backbone interact. energy: -0.127 local terms energy: -168.042942 where: bonds (distance) C4'-P energy: -27.161 bonds (distance) P-C4' energy: -29.999 flat angles C4'-P-C4' energy: -34.016 flat angles P-C4'-P energy: -26.134 tors. eta vs tors. theta energy: -50.733 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -600.428442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.428442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.652941 (E_RNA) where: Base-Base interactions energy: -440.995 where: short stacking energy: -168.224 Base-Backbone interact. energy: -0.001 local terms energy: -159.656869 where: bonds (distance) C4'-P energy: -25.393 bonds (distance) P-C4' energy: -25.593 flat angles C4'-P-C4' energy: -34.660 flat angles P-C4'-P energy: -24.229 tors. eta vs tors. theta energy: -49.781 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: 6 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -559.904963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.904963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.607463 (E_RNA) where: Base-Base interactions energy: -412.000 where: short stacking energy: -150.982 Base-Backbone interact. energy: -0.482 local terms energy: -148.124792 where: bonds (distance) C4'-P energy: -27.346 bonds (distance) P-C4' energy: -31.004 flat angles C4'-P-C4' energy: -29.411 flat angles P-C4'-P energy: -18.583 tors. eta vs tors. theta energy: -41.781 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: 5, replica: 9 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -579.663038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.663038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.315173 (E_RNA) where: Base-Base interactions energy: -418.705 where: short stacking energy: -159.511 Base-Backbone interact. energy: -0.001 local terms energy: -161.608809 where: bonds (distance) C4'-P energy: -26.561 bonds (distance) P-C4' energy: -26.261 flat angles C4'-P-C4' energy: -33.146 flat angles P-C4'-P energy: -25.087 tors. eta vs tors. theta energy: -50.554 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: 6, replica: 10 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -536.367712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.367712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.534930 (E_RNA) where: Base-Base interactions energy: -411.475 where: short stacking energy: -153.255 Base-Backbone interact. energy: 4.063 local terms energy: -129.122263 where: bonds (distance) C4'-P energy: -14.869 bonds (distance) P-C4' energy: -30.428 flat angles C4'-P-C4' energy: -27.768 flat angles P-C4'-P energy: -18.487 tors. eta vs tors. theta energy: -37.571 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: 4 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -523.012827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.012827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.971673 (E_RNA) where: Base-Base interactions energy: -383.259 where: short stacking energy: -142.467 Base-Backbone interact. energy: 0.701 local terms energy: -143.414630 where: bonds (distance) C4'-P energy: -21.680 bonds (distance) P-C4' energy: -32.812 flat angles C4'-P-C4' energy: -29.221 flat angles P-C4'-P energy: -22.379 tors. eta vs tors. theta energy: -37.322 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: 8, replica: 2 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -523.318880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.318880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.813296 (E_RNA) where: Base-Base interactions energy: -392.964 where: short stacking energy: -145.993 Base-Backbone interact. energy: 3.471 local terms energy: -134.320282 where: bonds (distance) C4'-P energy: -24.893 bonds (distance) P-C4' energy: -23.782 flat angles C4'-P-C4' energy: -28.971 flat angles P-C4'-P energy: -16.430 tors. eta vs tors. theta energy: -40.245 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: 9, replica: 8 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -498.015610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.015610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.739118 (E_RNA) where: Base-Base interactions energy: -375.093 where: short stacking energy: -142.122 Base-Backbone interact. energy: -0.381 local terms energy: -123.265034 where: bonds (distance) C4'-P energy: -25.283 bonds (distance) P-C4' energy: -23.855 flat angles C4'-P-C4' energy: -25.583 flat angles P-C4'-P energy: -8.570 tors. eta vs tors. theta energy: -39.973 Dist. restrs. and SS energy: 0.724 (S_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: 253 Temperature: 1.350000 Total energy: -378.927631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.927631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.249198 (E_RNA) where: Base-Base interactions energy: -282.354 where: short stacking energy: -100.605 Base-Backbone interact. energy: 3.609 local terms energy: -107.504680 where: bonds (distance) C4'-P energy: -17.777 bonds (distance) P-C4' energy: -24.088 flat angles C4'-P-C4' energy: -26.595 flat angles P-C4'-P energy: -17.686 tors. eta vs tors. theta energy: -21.357 Dist. restrs. and SS energy: 7.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -606.368287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.368287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.719527 (E_RNA) where: Base-Base interactions energy: -447.165 where: short stacking energy: -173.569 Base-Backbone interact. energy: -0.000 local terms energy: -159.554201 where: bonds (distance) C4'-P energy: -25.738 bonds (distance) P-C4' energy: -23.998 flat angles C4'-P-C4' energy: -33.228 flat angles P-C4'-P energy: -26.109 tors. eta vs tors. theta energy: -50.482 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: 1 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -588.267666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.267666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.390262 (E_RNA) where: Base-Base interactions energy: -439.303 where: short stacking energy: -166.477 Base-Backbone interact. energy: -0.001 local terms energy: -149.085850 where: bonds (distance) C4'-P energy: -21.807 bonds (distance) P-C4' energy: -26.109 flat angles C4'-P-C4' energy: -29.263 flat angles P-C4'-P energy: -23.388 tors. eta vs tors. theta energy: -48.519 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: 7 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -602.139882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.139882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.216151 (E_RNA) where: Base-Base interactions energy: -437.811 where: short stacking energy: -171.028 Base-Backbone interact. energy: -0.197 local terms energy: -164.208955 where: bonds (distance) C4'-P energy: -23.554 bonds (distance) P-C4' energy: -30.612 flat angles C4'-P-C4' energy: -32.994 flat angles P-C4'-P energy: -27.619 tors. eta vs tors. theta energy: -49.429 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: 254 Temperature: 1.050000 Total energy: -550.789828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.789828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.146186 (E_RNA) where: Base-Base interactions energy: -419.012 where: short stacking energy: -157.390 Base-Backbone interact. energy: 2.456 local terms energy: -134.590466 where: bonds (distance) C4'-P energy: -17.914 bonds (distance) P-C4' energy: -28.413 flat angles C4'-P-C4' energy: -29.929 flat angles P-C4'-P energy: -16.990 tors. eta vs tors. theta energy: -41.344 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: 9 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -570.996543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.996543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.522511 (E_RNA) where: Base-Base interactions energy: -423.377 where: short stacking energy: -159.720 Base-Backbone interact. energy: -0.002 local terms energy: -148.143080 where: bonds (distance) C4'-P energy: -20.073 bonds (distance) P-C4' energy: -27.347 flat angles C4'-P-C4' energy: -31.395 flat angles P-C4'-P energy: -21.046 tors. eta vs tors. theta energy: -48.282 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -533.504360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.504360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.616805 (E_RNA) where: Base-Base interactions energy: -402.724 where: short stacking energy: -151.195 Base-Backbone interact. energy: 6.328 local terms energy: -137.220680 where: bonds (distance) C4'-P energy: -26.511 bonds (distance) P-C4' energy: -20.780 flat angles C4'-P-C4' energy: -28.307 flat angles P-C4'-P energy: -22.961 tors. eta vs tors. theta energy: -38.661 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: 2 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -535.030999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.030999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.663279 (E_RNA) where: Base-Base interactions energy: -397.684 where: short stacking energy: -149.169 Base-Backbone interact. energy: 3.416 local terms energy: -141.395708 where: bonds (distance) C4'-P energy: -20.698 bonds (distance) P-C4' energy: -32.421 flat angles C4'-P-C4' energy: -29.307 flat angles P-C4'-P energy: -18.058 tors. eta vs tors. theta energy: -40.911 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: 254 Temperature: 1.250000 Total energy: -504.051164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.051164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.645080 (E_RNA) where: Base-Base interactions energy: -380.329 where: short stacking energy: -132.395 Base-Backbone interact. energy: 0.320 local terms energy: -124.636117 where: bonds (distance) C4'-P energy: -20.890 bonds (distance) P-C4' energy: -32.250 flat angles C4'-P-C4' energy: -21.923 flat angles P-C4'-P energy: -13.247 tors. eta vs tors. theta energy: -36.326 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: 8 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -500.363342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.363342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.323190 (E_RNA) where: Base-Base interactions energy: -383.731 where: short stacking energy: -142.415 Base-Backbone interact. energy: 0.169 local terms energy: -119.381518 where: bonds (distance) C4'-P energy: -20.502 bonds (distance) P-C4' energy: -25.759 flat angles C4'-P-C4' energy: -22.720 flat angles P-C4'-P energy: -11.818 tors. eta vs tors. theta energy: -38.583 Dist. restrs. and SS energy: 0.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.621 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -383.980006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.980006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.690684 (E_RNA) where: Base-Base interactions energy: -288.714 where: short stacking energy: -103.030 Base-Backbone interact. energy: 5.340 local terms energy: -109.316393 where: bonds (distance) C4'-P energy: -22.155 bonds (distance) P-C4' energy: -27.256 flat angles C4'-P-C4' energy: -20.711 flat angles P-C4'-P energy: -15.407 tors. eta vs tors. theta energy: -23.788 Dist. restrs. and SS energy: 8.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -604.887993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.887993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.160351 (E_RNA) where: Base-Base interactions energy: -441.511 where: short stacking energy: -171.710 Base-Backbone interact. energy: -0.001 local terms energy: -163.647978 where: bonds (distance) C4'-P energy: -19.904 bonds (distance) P-C4' energy: -30.269 flat angles C4'-P-C4' energy: -35.890 flat angles P-C4'-P energy: -27.031 tors. eta vs tors. theta energy: -50.554 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: 7 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -598.656647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.656647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.031416 (E_RNA) where: Base-Base interactions energy: -431.465 where: short stacking energy: -166.884 Base-Backbone interact. energy: -0.001 local terms energy: -167.565958 where: bonds (distance) C4'-P energy: -31.702 bonds (distance) P-C4' energy: -27.089 flat angles C4'-P-C4' energy: -34.749 flat angles P-C4'-P energy: -23.359 tors. eta vs tors. theta energy: -50.666 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: 1 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -582.810623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.810623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.108383 (E_RNA) where: Base-Base interactions energy: -427.576 where: short stacking energy: -164.054 Base-Backbone interact. energy: -0.006 local terms energy: -155.526286 where: bonds (distance) C4'-P energy: -22.020 bonds (distance) P-C4' energy: -28.256 flat angles C4'-P-C4' energy: -31.911 flat angles P-C4'-P energy: -25.173 tors. eta vs tors. theta energy: -48.165 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: 9 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -572.755722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.755722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.856332 (E_RNA) where: Base-Base interactions energy: -424.195 where: short stacking energy: -158.775 Base-Backbone interact. energy: -0.006 local terms energy: -148.655687 where: bonds (distance) C4'-P energy: -24.140 bonds (distance) P-C4' energy: -28.451 flat angles C4'-P-C4' energy: -29.463 flat angles P-C4'-P energy: -21.759 tors. eta vs tors. theta energy: -44.842 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -542.902809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.902809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.709636 (E_RNA) where: Base-Base interactions energy: -402.904 where: short stacking energy: -150.466 Base-Backbone interact. energy: 0.408 local terms energy: -141.213154 where: bonds (distance) C4'-P energy: -23.828 bonds (distance) P-C4' energy: -28.074 flat angles C4'-P-C4' energy: -32.271 flat angles P-C4'-P energy: -19.483 tors. eta vs tors. theta energy: -37.558 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: 6, replica: 10 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -527.920565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.920565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.755831 (E_RNA) where: Base-Base interactions energy: -389.055 where: short stacking energy: -145.324 Base-Backbone interact. energy: 0.104 local terms energy: -139.804898 where: bonds (distance) C4'-P energy: -24.073 bonds (distance) P-C4' energy: -23.250 flat angles C4'-P-C4' energy: -30.670 flat angles P-C4'-P energy: -22.174 tors. eta vs tors. theta energy: -39.638 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -523.546613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.546613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.119242 (E_RNA) where: Base-Base interactions energy: -375.743 where: short stacking energy: -136.934 Base-Backbone interact. energy: 1.059 local terms energy: -149.434656 where: bonds (distance) C4'-P energy: -24.588 bonds (distance) P-C4' energy: -31.163 flat angles C4'-P-C4' energy: -30.181 flat angles P-C4'-P energy: -22.687 tors. eta vs tors. theta energy: -40.816 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: 8, replica: 8 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -525.754081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.754081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.337911 (E_RNA) where: Base-Base interactions energy: -401.315 where: short stacking energy: -150.147 Base-Backbone interact. energy: 1.211 local terms energy: -126.234595 where: bonds (distance) C4'-P energy: -19.322 bonds (distance) P-C4' energy: -20.164 flat angles C4'-P-C4' energy: -25.370 flat angles P-C4'-P energy: -20.519 tors. eta vs tors. theta energy: -40.860 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: 255 Temperature: 1.300000 Total energy: -501.382693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.382693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.240227 (E_RNA) where: Base-Base interactions energy: -384.581 where: short stacking energy: -140.425 Base-Backbone interact. energy: 3.425 local terms energy: -121.084556 where: bonds (distance) C4'-P energy: -15.525 bonds (distance) P-C4' energy: -24.990 flat angles C4'-P-C4' energy: -28.525 flat angles P-C4'-P energy: -16.100 tors. eta vs tors. theta energy: -35.945 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -364.269100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.269100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.470678 (E_RNA) where: Base-Base interactions energy: -269.860 where: short stacking energy: -94.869 Base-Backbone interact. energy: 1.481 local terms energy: -108.092335 where: bonds (distance) C4'-P energy: -17.358 bonds (distance) P-C4' energy: -34.188 flat angles C4'-P-C4' energy: -18.785 flat angles P-C4'-P energy: -14.611 tors. eta vs tors. theta energy: -23.151 Dist. restrs. and SS energy: 12.202 (S_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: 256 Temperature: 0.900000 Total energy: -608.893165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.893165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.013287 (E_RNA) where: Base-Base interactions energy: -445.429 where: short stacking energy: -175.069 Base-Backbone interact. energy: -0.001 local terms energy: -163.942655 where: bonds (distance) C4'-P energy: -28.077 bonds (distance) P-C4' energy: -28.220 flat angles C4'-P-C4' energy: -32.703 flat angles P-C4'-P energy: -25.425 tors. eta vs tors. theta energy: -49.517 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -596.422038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.422038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.422038 (E_RNA) where: Base-Base interactions energy: -438.167 where: short stacking energy: -170.775 Base-Backbone interact. energy: -0.167 local terms energy: -158.087726 where: bonds (distance) C4'-P energy: -25.271 bonds (distance) P-C4' energy: -23.838 flat angles C4'-P-C4' energy: -36.029 flat angles P-C4'-P energy: -22.225 tors. eta vs tors. theta energy: -50.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -590.753079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.753079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.027017 (E_RNA) where: Base-Base interactions energy: -442.722 where: short stacking energy: -174.636 Base-Backbone interact. energy: -0.003 local terms energy: -148.302005 where: bonds (distance) C4'-P energy: -24.009 bonds (distance) P-C4' energy: -25.718 flat angles C4'-P-C4' energy: -30.339 flat angles P-C4'-P energy: -20.258 tors. eta vs tors. theta energy: -47.978 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: 4, replica: 1 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -585.447344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.447344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.498534 (E_RNA) where: Base-Base interactions energy: -432.566 where: short stacking energy: -168.964 Base-Backbone interact. energy: -0.004 local terms energy: -153.602579 where: bonds (distance) C4'-P energy: -24.759 bonds (distance) P-C4' energy: -26.818 flat angles C4'-P-C4' energy: -32.271 flat angles P-C4'-P energy: -21.329 tors. eta vs tors. theta energy: -48.426 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.675 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -540.355953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.355953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.009602 (E_RNA) where: Base-Base interactions energy: -393.105 where: short stacking energy: -144.169 Base-Backbone interact. energy: -0.670 local terms energy: -147.234951 where: bonds (distance) C4'-P energy: -23.823 bonds (distance) P-C4' energy: -28.564 flat angles C4'-P-C4' energy: -30.262 flat angles P-C4'-P energy: -23.278 tors. eta vs tors. theta energy: -41.308 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: 6, replica: 10 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -521.116956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.116956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.532539 (E_RNA) where: Base-Base interactions energy: -395.350 where: short stacking energy: -149.446 Base-Backbone interact. energy: -0.167 local terms energy: -126.016085 where: bonds (distance) C4'-P energy: -24.283 bonds (distance) P-C4' energy: -16.823 flat angles C4'-P-C4' energy: -28.880 flat angles P-C4'-P energy: -17.990 tors. eta vs tors. theta energy: -38.040 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: 8 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -533.712212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.712212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.607074 (E_RNA) where: Base-Base interactions energy: -398.556 where: short stacking energy: -149.902 Base-Backbone interact. energy: 0.444 local terms energy: -136.495255 where: bonds (distance) C4'-P energy: -23.656 bonds (distance) P-C4' energy: -26.816 flat angles C4'-P-C4' energy: -25.708 flat angles P-C4'-P energy: -21.344 tors. eta vs tors. theta energy: -38.970 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -510.780882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.780882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.546264 (E_RNA) where: Base-Base interactions energy: -387.569 where: short stacking energy: -147.134 Base-Backbone interact. energy: -0.019 local terms energy: -123.957983 where: bonds (distance) C4'-P energy: -17.064 bonds (distance) P-C4' energy: -19.910 flat angles C4'-P-C4' energy: -27.024 flat angles P-C4'-P energy: -20.018 tors. eta vs tors. theta energy: -39.943 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: 9, replica: 4 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -493.688392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.688392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.042005 (E_RNA) where: Base-Base interactions energy: -367.203 where: short stacking energy: -135.283 Base-Backbone interact. energy: -0.179 local terms energy: -128.660085 where: bonds (distance) C4'-P energy: -19.525 bonds (distance) P-C4' energy: -28.801 flat angles C4'-P-C4' energy: -20.797 flat angles P-C4'-P energy: -21.166 tors. eta vs tors. theta energy: -38.372 Dist. restrs. and SS energy: 2.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -364.047693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.047693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.081896 (E_RNA) where: Base-Base interactions energy: -266.547 where: short stacking energy: -96.726 Base-Backbone interact. energy: -0.353 local terms energy: -111.181529 where: bonds (distance) C4'-P energy: -22.972 bonds (distance) P-C4' energy: -24.340 flat angles C4'-P-C4' energy: -20.935 flat angles P-C4'-P energy: -19.113 tors. eta vs tors. theta energy: -23.822 Dist. restrs. and SS energy: 14.034 (S_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: 257 Temperature: 0.900000 Total energy: -611.556995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.556995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.926998 (E_RNA) where: Base-Base interactions energy: -443.684 where: short stacking energy: -174.738 Base-Backbone interact. energy: -0.001 local terms energy: -168.242184 where: bonds (distance) C4'-P energy: -29.645 bonds (distance) P-C4' energy: -29.381 flat angles C4'-P-C4' energy: -31.378 flat angles P-C4'-P energy: -27.041 tors. eta vs tors. theta energy: -50.797 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -591.589979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.589979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.902144 (E_RNA) where: Base-Base interactions energy: -434.535 where: short stacking energy: -166.975 Base-Backbone interact. energy: -0.412 local terms energy: -156.955037 where: bonds (distance) C4'-P energy: -27.013 bonds (distance) P-C4' energy: -23.229 flat angles C4'-P-C4' energy: -33.381 flat angles P-C4'-P energy: -23.210 tors. eta vs tors. theta energy: -50.122 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: 5 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -593.068797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.068797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.425700 (E_RNA) where: Base-Base interactions energy: -438.998 where: short stacking energy: -171.005 Base-Backbone interact. energy: -0.002 local terms energy: -154.425820 where: bonds (distance) C4'-P energy: -28.698 bonds (distance) P-C4' energy: -21.902 flat angles C4'-P-C4' energy: -32.275 flat angles P-C4'-P energy: -23.446 tors. eta vs tors. theta energy: -48.106 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -585.178083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.178083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.467698 (E_RNA) where: Base-Base interactions energy: -428.373 where: short stacking energy: -170.632 Base-Backbone interact. energy: -0.220 local terms energy: -156.874258 where: bonds (distance) C4'-P energy: -23.850 bonds (distance) P-C4' energy: -27.918 flat angles C4'-P-C4' energy: -33.800 flat angles P-C4'-P energy: -20.208 tors. eta vs tors. theta energy: -51.098 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: 6 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -552.079486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.079486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.919702 (E_RNA) where: Base-Base interactions energy: -410.563 where: short stacking energy: -156.637 Base-Backbone interact. energy: 4.728 local terms energy: -147.084802 where: bonds (distance) C4'-P energy: -21.889 bonds (distance) P-C4' energy: -26.846 flat angles C4'-P-C4' energy: -32.008 flat angles P-C4'-P energy: -22.568 tors. eta vs tors. theta energy: -43.773 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -528.396121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.396121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.429819 (E_RNA) where: Base-Base interactions energy: -395.991 where: short stacking energy: -145.414 Base-Backbone interact. energy: 0.382 local terms energy: -135.393918 where: bonds (distance) C4'-P energy: -20.392 bonds (distance) P-C4' energy: -22.468 flat angles C4'-P-C4' energy: -30.782 flat angles P-C4'-P energy: -17.915 tors. eta vs tors. theta energy: -43.836 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.573 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -512.934984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.934984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.007956 (E_RNA) where: Base-Base interactions energy: -387.106 where: short stacking energy: -145.560 Base-Backbone interact. energy: 0.633 local terms energy: -127.534335 where: bonds (distance) C4'-P energy: -21.523 bonds (distance) P-C4' energy: -22.891 flat angles C4'-P-C4' energy: -29.101 flat angles P-C4'-P energy: -14.704 tors. eta vs tors. theta energy: -39.315 Dist. restrs. and SS energy: 1.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -511.123249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.123249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.306771 (E_RNA) where: Base-Base interactions energy: -397.830 where: short stacking energy: -145.354 Base-Backbone interact. energy: 0.651 local terms energy: -116.127147 where: bonds (distance) C4'-P energy: -18.166 bonds (distance) P-C4' energy: -16.758 flat angles C4'-P-C4' energy: -26.826 flat angles P-C4'-P energy: -15.824 tors. eta vs tors. theta energy: -38.554 Dist. restrs. and SS energy: 2.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -481.457366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.457366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.497106 (E_RNA) where: Base-Base interactions energy: -358.059 where: short stacking energy: -131.831 Base-Backbone interact. energy: -0.836 local terms energy: -124.602105 where: bonds (distance) C4'-P energy: -23.462 bonds (distance) P-C4' energy: -19.796 flat angles C4'-P-C4' energy: -22.771 flat angles P-C4'-P energy: -21.949 tors. eta vs tors. theta energy: -36.623 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: 10, replica: 3 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -318.538040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.538040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.001472 (E_RNA) where: Base-Base interactions energy: -254.490 where: short stacking energy: -97.016 Base-Backbone interact. energy: 1.278 local terms energy: -87.789346 where: bonds (distance) C4'-P energy: -18.630 bonds (distance) P-C4' energy: -29.982 flat angles C4'-P-C4' energy: -14.372 flat angles P-C4'-P energy: -2.853 tors. eta vs tors. theta energy: -21.952 Dist. restrs. and SS energy: 22.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -603.369622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.369622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.578329 (E_RNA) where: Base-Base interactions energy: -444.101 where: short stacking energy: -170.732 Base-Backbone interact. energy: -0.020 local terms energy: -159.457731 where: bonds (distance) C4'-P energy: -20.024 bonds (distance) P-C4' energy: -33.060 flat angles C4'-P-C4' energy: -31.943 flat angles P-C4'-P energy: -22.463 tors. eta vs tors. theta energy: -51.968 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: 7 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -605.257006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.257006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.556458 (E_RNA) where: Base-Base interactions energy: -445.419 where: short stacking energy: -171.736 Base-Backbone interact. energy: -0.004 local terms energy: -160.132906 where: bonds (distance) C4'-P energy: -26.603 bonds (distance) P-C4' energy: -23.824 flat angles C4'-P-C4' energy: -34.417 flat angles P-C4'-P energy: -24.975 tors. eta vs tors. theta energy: -50.313 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: 1 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -588.480845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.480845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.724312 (E_RNA) where: Base-Base interactions energy: -434.432 where: short stacking energy: -164.553 Base-Backbone interact. energy: -0.002 local terms energy: -154.290052 where: bonds (distance) C4'-P energy: -30.482 bonds (distance) P-C4' energy: -18.110 flat angles C4'-P-C4' energy: -29.794 flat angles P-C4'-P energy: -27.282 tors. eta vs tors. theta energy: -48.622 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: 258 Temperature: 1.050000 Total energy: -579.147526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.147526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.288935 (E_RNA) where: Base-Base interactions energy: -427.594 where: short stacking energy: -167.280 Base-Backbone interact. energy: -0.001 local terms energy: -152.694376 where: bonds (distance) C4'-P energy: -23.961 bonds (distance) P-C4' energy: -28.297 flat angles C4'-P-C4' energy: -29.534 flat angles P-C4'-P energy: -20.180 tors. eta vs tors. theta energy: -50.723 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: 5, replica: 6 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -551.029042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.029042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.688169 (E_RNA) where: Base-Base interactions energy: -411.744 where: short stacking energy: -154.702 Base-Backbone interact. energy: -0.415 local terms energy: -139.529324 where: bonds (distance) C4'-P energy: -25.010 bonds (distance) P-C4' energy: -26.948 flat angles C4'-P-C4' energy: -25.485 flat angles P-C4'-P energy: -24.070 tors. eta vs tors. theta energy: -38.017 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -536.046199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.046199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.616624 (E_RNA) where: Base-Base interactions energy: -390.725 where: short stacking energy: -146.995 Base-Backbone interact. energy: 3.333 local terms energy: -149.224989 where: bonds (distance) C4'-P energy: -27.541 bonds (distance) P-C4' energy: -30.924 flat angles C4'-P-C4' energy: -30.747 flat angles P-C4'-P energy: -22.013 tors. eta vs tors. theta energy: -37.999 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: 7, replica: 4 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -528.861623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.861623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.275479 (E_RNA) where: Base-Base interactions energy: -403.004 where: short stacking energy: -147.270 Base-Backbone interact. energy: 0.238 local terms energy: -126.509525 where: bonds (distance) C4'-P energy: -22.208 bonds (distance) P-C4' energy: -19.558 flat angles C4'-P-C4' energy: -25.637 flat angles P-C4'-P energy: -22.687 tors. eta vs tors. theta energy: -36.419 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: 8, replica: 10 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -508.823275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.823275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.519463 (E_RNA) where: Base-Base interactions energy: -369.522 where: short stacking energy: -135.041 Base-Backbone interact. energy: 0.821 local terms energy: -140.817739 where: bonds (distance) C4'-P energy: -22.339 bonds (distance) P-C4' energy: -24.922 flat angles C4'-P-C4' energy: -30.291 flat angles P-C4'-P energy: -21.979 tors. eta vs tors. theta energy: -41.287 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: 9, replica: 2 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -497.407854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.407854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.776868 (E_RNA) where: Base-Base interactions energy: -363.320 where: short stacking energy: -136.775 Base-Backbone interact. energy: -0.233 local terms energy: -134.223461 where: bonds (distance) C4'-P energy: -25.350 bonds (distance) P-C4' energy: -26.130 flat angles C4'-P-C4' energy: -24.087 flat angles P-C4'-P energy: -19.745 tors. eta vs tors. theta energy: -38.912 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: 258 Temperature: 1.350000 Total energy: -328.245341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.245341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.179767 (E_RNA) where: Base-Base interactions energy: -252.781 where: short stacking energy: -88.565 Base-Backbone interact. energy: 5.523 local terms energy: -96.921727 where: bonds (distance) C4'-P energy: -13.498 bonds (distance) P-C4' energy: -16.877 flat angles C4'-P-C4' energy: -22.614 flat angles P-C4'-P energy: -21.085 tors. eta vs tors. theta energy: -22.848 Dist. restrs. and SS energy: 15.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -603.420199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.420199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.493412 (E_RNA) where: Base-Base interactions energy: -442.204 where: short stacking energy: -171.061 Base-Backbone interact. energy: -0.239 local terms energy: -161.050048 where: bonds (distance) C4'-P energy: -21.399 bonds (distance) P-C4' energy: -31.063 flat angles C4'-P-C4' energy: -32.222 flat angles P-C4'-P energy: -26.325 tors. eta vs tors. theta energy: -50.040 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -591.548848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.548848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.852146 (E_RNA) where: Base-Base interactions energy: -426.470 where: short stacking energy: -162.968 Base-Backbone interact. energy: -0.001 local terms energy: -165.380575 where: bonds (distance) C4'-P energy: -27.986 bonds (distance) P-C4' energy: -27.329 flat angles C4'-P-C4' energy: -36.266 flat angles P-C4'-P energy: -23.178 tors. eta vs tors. theta energy: -50.622 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -590.412886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.412886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.355623 (E_RNA) where: Base-Base interactions energy: -437.099 where: short stacking energy: -170.187 Base-Backbone interact. energy: -0.157 local terms energy: -154.100056 where: bonds (distance) C4'-P energy: -24.586 bonds (distance) P-C4' energy: -25.736 flat angles C4'-P-C4' energy: -30.586 flat angles P-C4'-P energy: -22.984 tors. eta vs tors. theta energy: -50.208 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -582.049654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.049654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.470305 (E_RNA) where: Base-Base interactions energy: -429.589 where: short stacking energy: -163.844 Base-Backbone interact. energy: -0.001 local terms energy: -152.880375 where: bonds (distance) C4'-P energy: -25.369 bonds (distance) P-C4' energy: -30.951 flat angles C4'-P-C4' energy: -27.827 flat angles P-C4'-P energy: -17.124 tors. eta vs tors. theta energy: -51.609 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -542.549634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.549634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.840493 (E_RNA) where: Base-Base interactions energy: -395.851 where: short stacking energy: -150.396 Base-Backbone interact. energy: -0.803 local terms energy: -147.186983 where: bonds (distance) C4'-P energy: -25.893 bonds (distance) P-C4' energy: -25.439 flat angles C4'-P-C4' energy: -29.569 flat angles P-C4'-P energy: -22.963 tors. eta vs tors. theta energy: -43.323 Dist. restrs. and SS energy: 1.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -530.120227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.120227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.685505 (E_RNA) where: Base-Base interactions energy: -388.454 where: short stacking energy: -148.748 Base-Backbone interact. energy: -0.884 local terms energy: -141.347763 where: bonds (distance) C4'-P energy: -24.389 bonds (distance) P-C4' energy: -24.840 flat angles C4'-P-C4' energy: -31.111 flat angles P-C4'-P energy: -21.700 tors. eta vs tors. theta energy: -39.308 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: 7, replica: 8 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -537.774214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.774214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.382834 (E_RNA) where: Base-Base interactions energy: -397.238 where: short stacking energy: -156.345 Base-Backbone interact. energy: 5.516 local terms energy: -146.660745 where: bonds (distance) C4'-P energy: -25.401 bonds (distance) P-C4' energy: -27.004 flat angles C4'-P-C4' energy: -33.296 flat angles P-C4'-P energy: -19.171 tors. eta vs tors. theta energy: -41.789 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: 2 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -507.104521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.104521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.777707 (E_RNA) where: Base-Base interactions energy: -387.503 where: short stacking energy: -144.235 Base-Backbone interact. energy: 0.991 local terms energy: -121.266018 where: bonds (distance) C4'-P energy: -15.356 bonds (distance) P-C4' energy: -29.220 flat angles C4'-P-C4' energy: -20.927 flat angles P-C4'-P energy: -17.002 tors. eta vs tors. theta energy: -38.761 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: 9, replica: 10 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -486.270421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.270421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.131250 (E_RNA) where: Base-Base interactions energy: -360.660 where: short stacking energy: -136.625 Base-Backbone interact. energy: 1.211 local terms energy: -127.681655 where: bonds (distance) C4'-P energy: -25.681 bonds (distance) P-C4' energy: -21.617 flat angles C4'-P-C4' energy: -23.701 flat angles P-C4'-P energy: -15.872 tors. eta vs tors. theta energy: -40.811 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -336.705142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.705142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.289441 (E_RNA) where: Base-Base interactions energy: -249.036 where: short stacking energy: -94.847 Base-Backbone interact. energy: -0.491 local terms energy: -102.763141 where: bonds (distance) C4'-P energy: -22.922 bonds (distance) P-C4' energy: -19.259 flat angles C4'-P-C4' energy: -17.610 flat angles P-C4'-P energy: -17.678 tors. eta vs tors. theta energy: -25.294 Dist. restrs. and SS energy: 15.584 (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: 1 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -605.850795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.850795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.304339 (E_RNA) where: Base-Base interactions energy: -435.198 where: short stacking energy: -164.992 Base-Backbone interact. energy: -0.157 local terms energy: -171.410760 where: bonds (distance) C4'-P energy: -28.368 bonds (distance) P-C4' energy: -34.215 flat angles C4'-P-C4' energy: -30.576 flat angles P-C4'-P energy: -26.801 tors. eta vs tors. theta energy: -51.450 Dist. restrs. and SS energy: 0.454 (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: 9 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -593.954897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.954897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.411169 (E_RNA) where: Base-Base interactions energy: -437.316 where: short stacking energy: -171.454 Base-Backbone interact. energy: -0.001 local terms energy: -157.094342 where: bonds (distance) C4'-P energy: -29.411 bonds (distance) P-C4' energy: -23.509 flat angles C4'-P-C4' energy: -29.294 flat angles P-C4'-P energy: -25.856 tors. eta vs tors. theta energy: -49.024 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -593.814209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.814209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.955846 (E_RNA) where: Base-Base interactions energy: -438.506 where: short stacking energy: -169.288 Base-Backbone interact. energy: -0.002 local terms energy: -155.448202 where: bonds (distance) C4'-P energy: -26.019 bonds (distance) P-C4' energy: -29.653 flat angles C4'-P-C4' energy: -30.192 flat angles P-C4'-P energy: -20.328 tors. eta vs tors. theta energy: -49.256 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -596.103346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.103346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.308488 (E_RNA) where: Base-Base interactions energy: -436.928 where: short stacking energy: -173.065 Base-Backbone interact. energy: -0.240 local terms energy: -159.140839 where: bonds (distance) C4'-P energy: -23.448 bonds (distance) P-C4' energy: -25.599 flat angles C4'-P-C4' energy: -33.948 flat angles P-C4'-P energy: -25.099 tors. eta vs tors. theta energy: -51.047 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: 5, replica: 4 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -527.503277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.503277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.928297 (E_RNA) where: Base-Base interactions energy: -390.494 where: short stacking energy: -146.391 Base-Backbone interact. energy: -0.490 local terms energy: -137.943918 where: bonds (distance) C4'-P energy: -26.357 bonds (distance) P-C4' energy: -31.069 flat angles C4'-P-C4' energy: -27.049 flat angles P-C4'-P energy: -21.607 tors. eta vs tors. theta energy: -31.862 Dist. restrs. and SS energy: 1.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -529.533075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.533075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.294983 (E_RNA) where: Base-Base interactions energy: -390.470 where: short stacking energy: -144.171 Base-Backbone interact. energy: -0.101 local terms energy: -139.723107 where: bonds (distance) C4'-P energy: -26.645 bonds (distance) P-C4' energy: -24.499 flat angles C4'-P-C4' energy: -29.724 flat angles P-C4'-P energy: -19.328 tors. eta vs tors. theta energy: -39.527 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -531.468408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.468408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.458796 (E_RNA) where: Base-Base interactions energy: -389.446 where: short stacking energy: -146.114 Base-Backbone interact. energy: -1.007 local terms energy: -142.005964 where: bonds (distance) C4'-P energy: -24.703 bonds (distance) P-C4' energy: -31.183 flat angles C4'-P-C4' energy: -29.204 flat angles P-C4'-P energy: -16.504 tors. eta vs tors. theta energy: -40.412 Dist. restrs. and SS energy: 0.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -511.770681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.770681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.097467 (E_RNA) where: Base-Base interactions energy: -378.702 where: short stacking energy: -147.448 Base-Backbone interact. energy: -0.359 local terms energy: -134.035693 where: bonds (distance) C4'-P energy: -17.591 bonds (distance) P-C4' energy: -21.802 flat angles C4'-P-C4' energy: -28.704 flat angles P-C4'-P energy: -22.932 tors. eta vs tors. theta energy: -43.007 Dist. restrs. and SS energy: 1.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -481.386823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.386823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.572042 (E_RNA) where: Base-Base interactions energy: -366.306 where: short stacking energy: -129.380 Base-Backbone interact. energy: 0.530 local terms energy: -117.795976 where: bonds (distance) C4'-P energy: -23.163 bonds (distance) P-C4' energy: -15.213 flat angles C4'-P-C4' energy: -26.830 flat angles P-C4'-P energy: -14.909 tors. eta vs tors. theta energy: -37.682 Dist. restrs. and SS energy: 2.185 (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: 3 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -354.944341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.944341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.494697 (E_RNA) where: Base-Base interactions energy: -256.934 where: short stacking energy: -94.603 Base-Backbone interact. energy: 1.140 local terms energy: -108.700835 where: bonds (distance) C4'-P energy: -22.095 bonds (distance) P-C4' energy: -30.051 flat angles C4'-P-C4' energy: -22.690 flat angles P-C4'-P energy: -11.409 tors. eta vs tors. theta energy: -22.456 Dist. restrs. and SS energy: 9.550 (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: 1 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -607.172719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.172719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.492980 (E_RNA) where: Base-Base interactions energy: -439.213 where: short stacking energy: -169.803 Base-Backbone interact. energy: -0.002 local terms energy: -168.766701 where: bonds (distance) C4'-P energy: -26.430 bonds (distance) P-C4' energy: -28.581 flat angles C4'-P-C4' energy: -35.168 flat angles P-C4'-P energy: -27.252 tors. eta vs tors. theta energy: -51.336 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.488 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -606.395776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.395776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.593611 (E_RNA) where: Base-Base interactions energy: -442.345 where: short stacking energy: -170.916 Base-Backbone interact. energy: -0.000 local terms energy: -164.248808 where: bonds (distance) C4'-P energy: -25.363 bonds (distance) P-C4' energy: -26.188 flat angles C4'-P-C4' energy: -33.140 flat angles P-C4'-P energy: -28.781 tors. eta vs tors. theta energy: -50.777 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: 9 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -591.369744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.369744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.016458 (E_RNA) where: Base-Base interactions energy: -437.988 where: short stacking energy: -168.274 Base-Backbone interact. energy: -0.005 local terms energy: -154.022876 where: bonds (distance) C4'-P energy: -26.453 bonds (distance) P-C4' energy: -25.953 flat angles C4'-P-C4' energy: -31.314 flat angles P-C4'-P energy: -17.729 tors. eta vs tors. theta energy: -52.574 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: 4, replica: 7 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -594.154521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.154521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.475177 (E_RNA) where: Base-Base interactions energy: -434.513 where: short stacking energy: -169.103 Base-Backbone interact. energy: -0.002 local terms energy: -159.959599 where: bonds (distance) C4'-P energy: -23.254 bonds (distance) P-C4' energy: -31.414 flat angles C4'-P-C4' energy: -30.393 flat angles P-C4'-P energy: -26.078 tors. eta vs tors. theta energy: -48.821 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: 5, replica: 4 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -531.085297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.085297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.641119 (E_RNA) where: Base-Base interactions energy: -388.339 where: short stacking energy: -147.064 Base-Backbone interact. energy: 0.045 local terms energy: -143.347643 where: bonds (distance) C4'-P energy: -28.135 bonds (distance) P-C4' energy: -28.963 flat angles C4'-P-C4' energy: -29.793 flat angles P-C4'-P energy: -21.113 tors. eta vs tors. theta energy: -35.344 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -526.012439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.012439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.260191 (E_RNA) where: Base-Base interactions energy: -395.688 where: short stacking energy: -145.067 Base-Backbone interact. energy: 0.130 local terms energy: -130.701996 where: bonds (distance) C4'-P energy: -21.025 bonds (distance) P-C4' energy: -25.755 flat angles C4'-P-C4' energy: -26.712 flat angles P-C4'-P energy: -15.679 tors. eta vs tors. theta energy: -41.531 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -521.838383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.838383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.540238 (E_RNA) where: Base-Base interactions energy: -392.281 where: short stacking energy: -136.508 Base-Backbone interact. energy: 0.696 local terms energy: -130.955274 where: bonds (distance) C4'-P energy: -17.059 bonds (distance) P-C4' energy: -24.277 flat angles C4'-P-C4' energy: -26.338 flat angles P-C4'-P energy: -23.582 tors. eta vs tors. theta energy: -39.698 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -499.359266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.359266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.406820 (E_RNA) where: Base-Base interactions energy: -367.356 where: short stacking energy: -143.919 Base-Backbone interact. energy: 1.091 local terms energy: -135.142183 where: bonds (distance) C4'-P energy: -20.972 bonds (distance) P-C4' energy: -24.119 flat angles C4'-P-C4' energy: -32.123 flat angles P-C4'-P energy: -17.109 tors. eta vs tors. theta energy: -40.820 Dist. restrs. and SS energy: 2.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -486.884800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.884800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.431066 (E_RNA) where: Base-Base interactions energy: -356.039 where: short stacking energy: -134.858 Base-Backbone interact. energy: 7.585 local terms energy: -140.977832 where: bonds (distance) C4'-P energy: -16.271 bonds (distance) P-C4' energy: -28.006 flat angles C4'-P-C4' energy: -32.057 flat angles P-C4'-P energy: -24.236 tors. eta vs tors. theta energy: -40.408 Dist. restrs. and SS energy: 2.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -398.390660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.390660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.360660 (E_RNA) where: Base-Base interactions energy: -294.704 where: short stacking energy: -105.363 Base-Backbone interact. energy: 0.566 local terms energy: -112.222233 where: bonds (distance) C4'-P energy: -23.961 bonds (distance) P-C4' energy: -21.084 flat angles C4'-P-C4' energy: -22.358 flat angles P-C4'-P energy: -15.258 tors. eta vs tors. theta energy: -29.561 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: 1, replica: 5 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -615.512868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.512868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.958513 (E_RNA) where: Base-Base interactions energy: -442.791 where: short stacking energy: -170.205 Base-Backbone interact. energy: -0.000 local terms energy: -173.166760 where: bonds (distance) C4'-P energy: -26.451 bonds (distance) P-C4' energy: -29.106 flat angles C4'-P-C4' energy: -37.017 flat angles P-C4'-P energy: -26.913 tors. eta vs tors. theta energy: -53.680 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -597.682043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.682043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.807911 (E_RNA) where: Base-Base interactions energy: -431.275 where: short stacking energy: -164.671 Base-Backbone interact. energy: -0.003 local terms energy: -166.529584 where: bonds (distance) C4'-P energy: -30.775 bonds (distance) P-C4' energy: -27.647 flat angles C4'-P-C4' energy: -35.170 flat angles P-C4'-P energy: -24.571 tors. eta vs tors. theta energy: -48.367 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: 262 Temperature: 1.000000 Total energy: -589.711616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.711616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.821269 (E_RNA) where: Base-Base interactions energy: -435.407 where: short stacking energy: -170.674 Base-Backbone interact. energy: -0.004 local terms energy: -154.410355 where: bonds (distance) C4'-P energy: -19.930 bonds (distance) P-C4' energy: -29.744 flat angles C4'-P-C4' energy: -29.832 flat angles P-C4'-P energy: -24.923 tors. eta vs tors. theta energy: -49.980 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: 9 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -588.818496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.818496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.044156 (E_RNA) where: Base-Base interactions energy: -430.392 where: short stacking energy: -167.404 Base-Backbone interact. energy: -0.001 local terms energy: -158.651843 where: bonds (distance) C4'-P energy: -25.424 bonds (distance) P-C4' energy: -30.756 flat angles C4'-P-C4' energy: -31.808 flat angles P-C4'-P energy: -17.835 tors. eta vs tors. theta energy: -52.829 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: 5, replica: 8 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -532.871052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.871052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.123299 (E_RNA) where: Base-Base interactions energy: -391.337 where: short stacking energy: -145.357 Base-Backbone interact. energy: -0.353 local terms energy: -142.126817 where: bonds (distance) C4'-P energy: -31.408 bonds (distance) P-C4' energy: -25.632 flat angles C4'-P-C4' energy: -28.666 flat angles P-C4'-P energy: -14.180 tors. eta vs tors. theta energy: -42.240 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.694 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -525.457488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.457488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.378404 (E_RNA) where: Base-Base interactions energy: -387.053 where: short stacking energy: -142.497 Base-Backbone interact. energy: -0.098 local terms energy: -139.227186 where: bonds (distance) C4'-P energy: -28.321 bonds (distance) P-C4' energy: -25.135 flat angles C4'-P-C4' energy: -25.224 flat angles P-C4'-P energy: -22.363 tors. eta vs tors. theta energy: -38.185 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -516.387328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.387328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.808005 (E_RNA) where: Base-Base interactions energy: -380.262 where: short stacking energy: -145.285 Base-Backbone interact. energy: 0.068 local terms energy: -137.614210 where: bonds (distance) C4'-P energy: -23.892 bonds (distance) P-C4' energy: -30.359 flat angles C4'-P-C4' energy: -23.393 flat angles P-C4'-P energy: -21.373 tors. eta vs tors. theta energy: -38.597 Dist. restrs. and SS energy: 1.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -514.272857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.272857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.627611 (E_RNA) where: Base-Base interactions energy: -376.758 where: short stacking energy: -139.666 Base-Backbone interact. energy: 0.897 local terms energy: -140.766599 where: bonds (distance) C4'-P energy: -22.631 bonds (distance) P-C4' energy: -23.899 flat angles C4'-P-C4' energy: -33.627 flat angles P-C4'-P energy: -21.536 tors. eta vs tors. theta energy: -39.075 Dist. restrs. and SS energy: 2.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -487.645172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.645172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.549398 (E_RNA) where: Base-Base interactions energy: -367.783 where: short stacking energy: -133.576 Base-Backbone interact. energy: -0.046 local terms energy: -120.720995 where: bonds (distance) C4'-P energy: -20.590 bonds (distance) P-C4' energy: -22.704 flat angles C4'-P-C4' energy: -28.943 flat angles P-C4'-P energy: -11.454 tors. eta vs tors. theta energy: -37.030 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: 10, replica: 3 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -394.659946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.659946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.269761 (E_RNA) where: Base-Base interactions energy: -283.468 where: short stacking energy: -103.341 Base-Backbone interact. energy: -1.775 local terms energy: -116.025828 where: bonds (distance) C4'-P energy: -27.444 bonds (distance) P-C4' energy: -25.806 flat angles C4'-P-C4' energy: -15.051 flat angles P-C4'-P energy: -19.584 tors. eta vs tors. theta energy: -28.141 Dist. restrs. and SS energy: 6.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -610.611839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.611839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.955897 (E_RNA) where: Base-Base interactions energy: -438.173 where: short stacking energy: -170.490 Base-Backbone interact. energy: -0.241 local terms energy: -172.542260 where: bonds (distance) C4'-P energy: -32.350 bonds (distance) P-C4' energy: -28.186 flat angles C4'-P-C4' energy: -34.706 flat angles P-C4'-P energy: -26.996 tors. eta vs tors. theta energy: -50.304 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -602.749938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.749938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.019364 (E_RNA) where: Base-Base interactions energy: -441.430 where: short stacking energy: -172.920 Base-Backbone interact. energy: -0.001 local terms energy: -162.179153 where: bonds (distance) C4'-P energy: -29.209 bonds (distance) P-C4' energy: -24.613 flat angles C4'-P-C4' energy: -34.083 flat angles P-C4'-P energy: -22.718 tors. eta vs tors. theta energy: -51.557 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.591 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -583.879444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.879444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.095121 (E_RNA) where: Base-Base interactions energy: -429.307 where: short stacking energy: -165.564 Base-Backbone interact. energy: -0.003 local terms energy: -154.785232 where: bonds (distance) C4'-P energy: -27.682 bonds (distance) P-C4' energy: -24.707 flat angles C4'-P-C4' energy: -30.068 flat angles P-C4'-P energy: -21.837 tors. eta vs tors. theta energy: -50.492 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -587.669278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.669278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.380597 (E_RNA) where: Base-Base interactions energy: -429.962 where: short stacking energy: -164.693 Base-Backbone interact. energy: -0.213 local terms energy: -158.205538 where: bonds (distance) C4'-P energy: -29.129 bonds (distance) P-C4' energy: -26.011 flat angles C4'-P-C4' energy: -31.947 flat angles P-C4'-P energy: -23.547 tors. eta vs tors. theta energy: -47.571 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -532.198988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.198988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.232913 (E_RNA) where: Base-Base interactions energy: -402.608 where: short stacking energy: -146.950 Base-Backbone interact. energy: 1.918 local terms energy: -131.914840 where: bonds (distance) C4'-P energy: -22.935 bonds (distance) P-C4' energy: -25.345 flat angles C4'-P-C4' energy: -24.542 flat angles P-C4'-P energy: -18.092 tors. eta vs tors. theta energy: -41.000 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.372 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -537.791041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.791041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.176335 (E_RNA) where: Base-Base interactions energy: -403.705 where: short stacking energy: -151.652 Base-Backbone interact. energy: 1.372 local terms energy: -135.843459 where: bonds (distance) C4'-P energy: -21.550 bonds (distance) P-C4' energy: -23.382 flat angles C4'-P-C4' energy: -28.844 flat angles P-C4'-P energy: -25.157 tors. eta vs tors. theta energy: -36.911 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: 2 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -513.457933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.457933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.427209 (E_RNA) where: Base-Base interactions energy: -376.916 where: short stacking energy: -142.761 Base-Backbone interact. energy: 2.841 local terms energy: -141.352497 where: bonds (distance) C4'-P energy: -23.828 bonds (distance) P-C4' energy: -23.129 flat angles C4'-P-C4' energy: -33.564 flat angles P-C4'-P energy: -18.499 tors. eta vs tors. theta energy: -42.332 Dist. restrs. and SS energy: 1.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -486.069298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.069298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.240016 (E_RNA) where: Base-Base interactions energy: -369.723 where: short stacking energy: -133.272 Base-Backbone interact. energy: -1.044 local terms energy: -117.473233 where: bonds (distance) C4'-P energy: -20.283 bonds (distance) P-C4' energy: -19.567 flat angles C4'-P-C4' energy: -23.812 flat angles P-C4'-P energy: -19.052 tors. eta vs tors. theta energy: -34.760 Dist. restrs. and SS energy: 2.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -506.902369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.902369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.981851 (E_RNA) where: Base-Base interactions energy: -378.655 where: short stacking energy: -142.255 Base-Backbone interact. energy: 1.899 local terms energy: -131.224980 where: bonds (distance) C4'-P energy: -20.041 bonds (distance) P-C4' energy: -24.782 flat angles C4'-P-C4' energy: -27.161 flat angles P-C4'-P energy: -16.724 tors. eta vs tors. theta energy: -42.516 Dist. restrs. and SS energy: 1.079 (S_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: 263 Temperature: 1.350000 Total energy: -380.530519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.530519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.643254 (E_RNA) where: Base-Base interactions energy: -288.200 where: short stacking energy: -101.827 Base-Backbone interact. energy: -3.665 local terms energy: -102.777537 where: bonds (distance) C4'-P energy: -22.051 bonds (distance) P-C4' energy: -15.135 flat angles C4'-P-C4' energy: -16.571 flat angles P-C4'-P energy: -20.838 tors. eta vs tors. theta energy: -28.181 Dist. restrs. and SS energy: 14.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -611.375388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.375388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.534586 (E_RNA) where: Base-Base interactions energy: -443.780 where: short stacking energy: -170.379 Base-Backbone interact. energy: -0.000 local terms energy: -168.007804 where: bonds (distance) C4'-P energy: -26.823 bonds (distance) P-C4' energy: -28.998 flat angles C4'-P-C4' energy: -33.647 flat angles P-C4'-P energy: -26.510 tors. eta vs tors. theta energy: -52.030 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.253 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -606.270641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.270641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.332495 (E_RNA) where: Base-Base interactions energy: -438.843 where: short stacking energy: -167.560 Base-Backbone interact. energy: -0.000 local terms energy: -167.489214 where: bonds (distance) C4'-P energy: -27.410 bonds (distance) P-C4' energy: -33.359 flat angles C4'-P-C4' energy: -32.683 flat angles P-C4'-P energy: -23.380 tors. eta vs tors. theta energy: -50.658 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: 9 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -599.589190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.589190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.639057 (E_RNA) where: Base-Base interactions energy: -441.237 where: short stacking energy: -172.448 Base-Backbone interact. energy: -0.082 local terms energy: -158.320298 where: bonds (distance) C4'-P energy: -25.191 bonds (distance) P-C4' energy: -30.673 flat angles C4'-P-C4' energy: -32.955 flat angles P-C4'-P energy: -20.305 tors. eta vs tors. theta energy: -49.196 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: 4, replica: 7 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -588.456872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.456872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.735611 (E_RNA) where: Base-Base interactions energy: -428.731 where: short stacking energy: -165.465 Base-Backbone interact. energy: -0.280 local terms energy: -159.725417 where: bonds (distance) C4'-P energy: -30.300 bonds (distance) P-C4' energy: -24.821 flat angles C4'-P-C4' energy: -31.731 flat angles P-C4'-P energy: -22.155 tors. eta vs tors. theta energy: -50.718 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: 5, replica: 4 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -541.218410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.218410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.768341 (E_RNA) where: Base-Base interactions energy: -396.486 where: short stacking energy: -149.469 Base-Backbone interact. energy: -0.292 local terms energy: -145.126679 where: bonds (distance) C4'-P energy: -30.531 bonds (distance) P-C4' energy: -26.733 flat angles C4'-P-C4' energy: -30.674 flat angles P-C4'-P energy: -17.430 tors. eta vs tors. theta energy: -39.758 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -530.762125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.762125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.916668 (E_RNA) where: Base-Base interactions energy: -391.089 where: short stacking energy: -153.443 Base-Backbone interact. energy: 1.313 local terms energy: -145.139501 where: bonds (distance) C4'-P energy: -29.450 bonds (distance) P-C4' energy: -28.076 flat angles C4'-P-C4' energy: -24.730 flat angles P-C4'-P energy: -22.932 tors. eta vs tors. theta energy: -39.953 Dist. restrs. and SS energy: 1.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.998 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -487.491323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.491323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.639705 (E_RNA) where: Base-Base interactions energy: -375.272 where: short stacking energy: -140.428 Base-Backbone interact. energy: 0.173 local terms energy: -113.541051 where: bonds (distance) C4'-P energy: -22.758 bonds (distance) P-C4' energy: -13.810 flat angles C4'-P-C4' energy: -25.234 flat angles P-C4'-P energy: -16.715 tors. eta vs tors. theta energy: -35.024 Dist. restrs. and SS energy: 1.148 (S_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: 264 Temperature: 1.250000 Total energy: -514.171668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.171668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.622207 (E_RNA) where: Base-Base interactions energy: -377.080 where: short stacking energy: -139.489 Base-Backbone interact. energy: -0.114 local terms energy: -137.428369 where: bonds (distance) C4'-P energy: -26.131 bonds (distance) P-C4' energy: -25.964 flat angles C4'-P-C4' energy: -31.375 flat angles P-C4'-P energy: -18.795 tors. eta vs tors. theta energy: -35.162 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: 6 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -519.250622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.250622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.040972 (E_RNA) where: Base-Base interactions energy: -399.396 where: short stacking energy: -142.575 Base-Backbone interact. energy: 2.900 local terms energy: -123.544882 where: bonds (distance) C4'-P energy: -14.558 bonds (distance) P-C4' energy: -20.662 flat angles C4'-P-C4' energy: -26.493 flat angles P-C4'-P energy: -19.847 tors. eta vs tors. theta energy: -41.986 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -371.640488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.640488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.136428 (E_RNA) where: Base-Base interactions energy: -286.062 where: short stacking energy: -106.243 Base-Backbone interact. energy: -0.996 local terms energy: -98.078415 where: bonds (distance) C4'-P energy: -12.711 bonds (distance) P-C4' energy: -26.208 flat angles C4'-P-C4' energy: -21.089 flat angles P-C4'-P energy: -13.168 tors. eta vs tors. theta energy: -24.902 Dist. restrs. and SS energy: 13.496 (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: 1 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -610.735139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.735139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.018831 (E_RNA) where: Base-Base interactions energy: -437.845 where: short stacking energy: -170.418 Base-Backbone interact. energy: -0.000 local terms energy: -173.824789 where: bonds (distance) C4'-P energy: -33.301 bonds (distance) P-C4' energy: -28.002 flat angles C4'-P-C4' energy: -34.732 flat angles P-C4'-P energy: -26.718 tors. eta vs tors. theta energy: -51.072 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.651 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -604.100440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.100440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.360518 (E_RNA) where: Base-Base interactions energy: -438.255 where: short stacking energy: -168.834 Base-Backbone interact. energy: -0.007 local terms energy: -166.098594 where: bonds (distance) C4'-P energy: -26.711 bonds (distance) P-C4' energy: -29.697 flat angles C4'-P-C4' energy: -33.402 flat angles P-C4'-P energy: -25.193 tors. eta vs tors. theta energy: -51.096 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -594.813125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.813125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.324574 (E_RNA) where: Base-Base interactions energy: -431.147 where: short stacking energy: -170.650 Base-Backbone interact. energy: -0.163 local terms energy: -164.014279 where: bonds (distance) C4'-P energy: -27.133 bonds (distance) P-C4' energy: -30.290 flat angles C4'-P-C4' energy: -32.514 flat angles P-C4'-P energy: -24.230 tors. eta vs tors. theta energy: -49.847 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: 7 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -584.605630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.605630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.757876 (E_RNA) where: Base-Base interactions energy: -426.693 where: short stacking energy: -164.520 Base-Backbone interact. energy: -0.002 local terms energy: -158.063358 where: bonds (distance) C4'-P energy: -25.446 bonds (distance) P-C4' energy: -26.956 flat angles C4'-P-C4' energy: -33.177 flat angles P-C4'-P energy: -24.685 tors. eta vs tors. theta energy: -47.799 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -538.123896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.123896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.233054 (E_RNA) where: Base-Base interactions energy: -403.916 where: short stacking energy: -152.536 Base-Backbone interact. energy: 4.465 local terms energy: -139.782419 where: bonds (distance) C4'-P energy: -24.879 bonds (distance) P-C4' energy: -21.557 flat angles C4'-P-C4' energy: -29.546 flat angles P-C4'-P energy: -24.568 tors. eta vs tors. theta energy: -39.232 Dist. restrs. and SS energy: 1.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -531.498423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.498423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.985164 (E_RNA) where: Base-Base interactions energy: -396.825 where: short stacking energy: -147.866 Base-Backbone interact. energy: -0.122 local terms energy: -135.038369 where: bonds (distance) C4'-P energy: -20.375 bonds (distance) P-C4' energy: -26.937 flat angles C4'-P-C4' energy: -28.822 flat angles P-C4'-P energy: -17.033 tors. eta vs tors. theta energy: -41.871 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: 7, replica: 10 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -495.180344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.180344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.417442 (E_RNA) where: Base-Base interactions energy: -362.188 where: short stacking energy: -129.495 Base-Backbone interact. energy: -0.147 local terms energy: -135.082112 where: bonds (distance) C4'-P energy: -22.989 bonds (distance) P-C4' energy: -31.319 flat angles C4'-P-C4' energy: -25.941 flat angles P-C4'-P energy: -18.992 tors. eta vs tors. theta energy: -35.842 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: 8, replica: 2 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -487.331209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.331209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.256431 (E_RNA) where: Base-Base interactions energy: -365.473 where: short stacking energy: -133.134 Base-Backbone interact. energy: -0.085 local terms energy: -122.698270 where: bonds (distance) C4'-P energy: -26.799 bonds (distance) P-C4' energy: -17.333 flat angles C4'-P-C4' energy: -27.047 flat angles P-C4'-P energy: -17.510 tors. eta vs tors. theta energy: -34.009 Dist. restrs. and SS energy: 0.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -513.265721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.265721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.513107 (E_RNA) where: Base-Base interactions energy: -375.616 where: short stacking energy: -140.845 Base-Backbone interact. energy: -1.516 local terms energy: -137.381331 where: bonds (distance) C4'-P energy: -21.067 bonds (distance) P-C4' energy: -25.575 flat angles C4'-P-C4' energy: -26.912 flat angles P-C4'-P energy: -22.217 tors. eta vs tors. theta energy: -41.611 Dist. restrs. and SS energy: 1.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -369.149302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.149302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.798339 (E_RNA) where: Base-Base interactions energy: -276.409 where: short stacking energy: -106.731 Base-Backbone interact. energy: 3.855 local terms energy: -108.244383 where: bonds (distance) C4'-P energy: -22.848 bonds (distance) P-C4' energy: -23.723 flat angles C4'-P-C4' energy: -19.451 flat angles P-C4'-P energy: -15.596 tors. eta vs tors. theta energy: -26.626 Dist. restrs. and SS energy: 11.649 (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: 1 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -604.994107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.994107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.164144 (E_RNA) where: Base-Base interactions energy: -448.884 where: short stacking energy: -171.633 Base-Backbone interact. energy: -0.001 local terms energy: -156.279478 where: bonds (distance) C4'-P energy: -24.292 bonds (distance) P-C4' energy: -29.398 flat angles C4'-P-C4' energy: -30.799 flat angles P-C4'-P energy: -22.092 tors. eta vs tors. theta energy: -49.699 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -599.733173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.733173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.303766 (E_RNA) where: Base-Base interactions energy: -435.904 where: short stacking energy: -167.734 Base-Backbone interact. energy: -0.003 local terms energy: -164.397036 where: bonds (distance) C4'-P energy: -27.300 bonds (distance) P-C4' energy: -28.396 flat angles C4'-P-C4' energy: -31.827 flat angles P-C4'-P energy: -25.393 tors. eta vs tors. theta energy: -51.482 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -593.582053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.582053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.922351 (E_RNA) where: Base-Base interactions energy: -442.889 where: short stacking energy: -170.254 Base-Backbone interact. energy: -0.002 local terms energy: -151.031902 where: bonds (distance) C4'-P energy: -25.334 bonds (distance) P-C4' energy: -29.745 flat angles C4'-P-C4' energy: -23.427 flat angles P-C4'-P energy: -23.572 tors. eta vs tors. theta energy: -48.954 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -587.454483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.454483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.833052 (E_RNA) where: Base-Base interactions energy: -432.805 where: short stacking energy: -163.676 Base-Backbone interact. energy: -0.124 local terms energy: -154.904149 where: bonds (distance) C4'-P energy: -26.869 bonds (distance) P-C4' energy: -23.575 flat angles C4'-P-C4' energy: -32.385 flat angles P-C4'-P energy: -25.036 tors. eta vs tors. theta energy: -47.039 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: 4 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -552.587196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.587196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.049542 (E_RNA) where: Base-Base interactions energy: -404.627 where: short stacking energy: -157.414 Base-Backbone interact. energy: 4.766 local terms energy: -153.188347 where: bonds (distance) C4'-P energy: -27.110 bonds (distance) P-C4' energy: -29.277 flat angles C4'-P-C4' energy: -28.316 flat angles P-C4'-P energy: -26.719 tors. eta vs tors. theta energy: -41.767 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -532.480947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.480947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.111499 (E_RNA) where: Base-Base interactions energy: -394.641 where: short stacking energy: -150.595 Base-Backbone interact. energy: 0.675 local terms energy: -141.135912 where: bonds (distance) C4'-P energy: -23.767 bonds (distance) P-C4' energy: -20.442 flat angles C4'-P-C4' energy: -32.054 flat angles P-C4'-P energy: -21.004 tors. eta vs tors. theta energy: -43.870 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.990 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -522.744922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.744922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.013904 (E_RNA) where: Base-Base interactions energy: -397.418 where: short stacking energy: -148.850 Base-Backbone interact. energy: 0.453 local terms energy: -126.048574 where: bonds (distance) C4'-P energy: -21.610 bonds (distance) P-C4' energy: -26.595 flat angles C4'-P-C4' energy: -23.432 flat angles P-C4'-P energy: -16.784 tors. eta vs tors. theta energy: -37.627 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -483.988852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.988852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.643995 (E_RNA) where: Base-Base interactions energy: -358.215 where: short stacking energy: -131.379 Base-Backbone interact. energy: 1.558 local terms energy: -128.986817 where: bonds (distance) C4'-P energy: -23.863 bonds (distance) P-C4' energy: -25.223 flat angles C4'-P-C4' energy: -28.723 flat angles P-C4'-P energy: -13.318 tors. eta vs tors. theta energy: -37.860 Dist. restrs. and SS energy: 1.655 (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: 6 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -512.385210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.385210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.165958 (E_RNA) where: Base-Base interactions energy: -386.627 where: short stacking energy: -143.761 Base-Backbone interact. energy: 1.189 local terms energy: -127.727350 where: bonds (distance) C4'-P energy: -20.025 bonds (distance) P-C4' energy: -23.349 flat angles C4'-P-C4' energy: -28.764 flat angles P-C4'-P energy: -18.510 tors. eta vs tors. theta energy: -37.079 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: 10, replica: 3 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -363.253647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.253647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.879371 (E_RNA) where: Base-Base interactions energy: -272.021 where: short stacking energy: -107.740 Base-Backbone interact. energy: 4.222 local terms energy: -112.080446 where: bonds (distance) C4'-P energy: -23.311 bonds (distance) P-C4' energy: -22.926 flat angles C4'-P-C4' energy: -26.065 flat angles P-C4'-P energy: -10.209 tors. eta vs tors. theta energy: -29.570 Dist. restrs. and SS energy: 16.626 (S_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: 267 Temperature: 0.900000 Total energy: -604.544133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.544133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.844758 (E_RNA) where: Base-Base interactions energy: -440.514 where: short stacking energy: -177.502 Base-Backbone interact. energy: -0.004 local terms energy: -164.326994 where: bonds (distance) C4'-P energy: -27.486 bonds (distance) P-C4' energy: -28.043 flat angles C4'-P-C4' energy: -35.443 flat angles P-C4'-P energy: -23.140 tors. eta vs tors. theta energy: -50.215 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: 5 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -599.113291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.113291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.236975 (E_RNA) where: Base-Base interactions energy: -433.994 where: short stacking energy: -167.927 Base-Backbone interact. energy: -0.000 local terms energy: -165.242196 where: bonds (distance) C4'-P energy: -27.349 bonds (distance) P-C4' energy: -31.484 flat angles C4'-P-C4' energy: -29.514 flat angles P-C4'-P energy: -27.124 tors. eta vs tors. theta energy: -49.772 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -591.114094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.114094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.344223 (E_RNA) where: Base-Base interactions energy: -437.484 where: short stacking energy: -169.396 Base-Backbone interact. energy: -0.001 local terms energy: -153.859740 where: bonds (distance) C4'-P energy: -23.648 bonds (distance) P-C4' energy: -25.188 flat angles C4'-P-C4' energy: -32.522 flat angles P-C4'-P energy: -22.961 tors. eta vs tors. theta energy: -49.541 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: 9 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -588.281469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.281469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.583901 (E_RNA) where: Base-Base interactions energy: -438.018 where: short stacking energy: -170.105 Base-Backbone interact. energy: -0.002 local terms energy: -150.563863 where: bonds (distance) C4'-P energy: -24.111 bonds (distance) P-C4' energy: -25.896 flat angles C4'-P-C4' energy: -29.385 flat angles P-C4'-P energy: -20.175 tors. eta vs tors. theta energy: -50.997 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -543.243834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.243834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.904971 (E_RNA) where: Base-Base interactions energy: -406.086 where: short stacking energy: -157.747 Base-Backbone interact. energy: -0.324 local terms energy: -137.495039 where: bonds (distance) C4'-P energy: -21.064 bonds (distance) P-C4' energy: -25.967 flat angles C4'-P-C4' energy: -30.803 flat angles P-C4'-P energy: -17.503 tors. eta vs tors. theta energy: -42.158 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: 6, replica: 10 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -528.732113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.732113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.645098 (E_RNA) where: Base-Base interactions energy: -401.939 where: short stacking energy: -155.250 Base-Backbone interact. energy: 0.089 local terms energy: -127.794949 where: bonds (distance) C4'-P energy: -21.500 bonds (distance) P-C4' energy: -18.196 flat angles C4'-P-C4' energy: -26.089 flat angles P-C4'-P energy: -21.294 tors. eta vs tors. theta energy: -40.715 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -523.544672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.544672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.279358 (E_RNA) where: Base-Base interactions energy: -393.927 where: short stacking energy: -151.319 Base-Backbone interact. energy: 0.507 local terms energy: -134.791482 where: bonds (distance) C4'-P energy: -28.003 bonds (distance) P-C4' energy: -20.031 flat angles C4'-P-C4' energy: -24.362 flat angles P-C4'-P energy: -21.416 tors. eta vs tors. theta energy: -40.980 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.933 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -526.380461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.380461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.223714 (E_RNA) where: Base-Base interactions energy: -396.509 where: short stacking energy: -151.243 Base-Backbone interact. energy: 0.782 local terms energy: -131.496441 where: bonds (distance) C4'-P energy: -15.637 bonds (distance) P-C4' energy: -30.852 flat angles C4'-P-C4' energy: -24.959 flat angles P-C4'-P energy: -19.355 tors. eta vs tors. theta energy: -40.694 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -493.459592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.459592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.269483 (E_RNA) where: Base-Base interactions energy: -364.382 where: short stacking energy: -131.369 Base-Backbone interact. energy: 1.400 local terms energy: -134.287267 where: bonds (distance) C4'-P energy: -28.400 bonds (distance) P-C4' energy: -19.388 flat angles C4'-P-C4' energy: -27.396 flat angles P-C4'-P energy: -22.498 tors. eta vs tors. theta energy: -36.605 Dist. restrs. and SS energy: 3.810 (S_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: 267 Temperature: 1.350000 Total energy: -368.771116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.771116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.352845 (E_RNA) where: Base-Base interactions energy: -276.851 where: short stacking energy: -102.054 Base-Backbone interact. energy: -1.438 local terms energy: -113.063046 where: bonds (distance) C4'-P energy: -22.662 bonds (distance) P-C4' energy: -24.227 flat angles C4'-P-C4' energy: -20.964 flat angles P-C4'-P energy: -20.115 tors. eta vs tors. theta energy: -25.095 Dist. restrs. and SS energy: 22.582 (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: 1 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -605.804899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.804899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.007416 (E_RNA) where: Base-Base interactions energy: -439.852 where: short stacking energy: -173.211 Base-Backbone interact. energy: -0.242 local terms energy: -166.350639 where: bonds (distance) C4'-P energy: -30.490 bonds (distance) P-C4' energy: -30.378 flat angles C4'-P-C4' energy: -32.592 flat angles P-C4'-P energy: -23.196 tors. eta vs tors. theta energy: -49.694 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.438 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -596.744945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.744945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.134187 (E_RNA) where: Base-Base interactions energy: -429.841 where: short stacking energy: -163.753 Base-Backbone interact. energy: -0.001 local terms energy: -167.292837 where: bonds (distance) C4'-P energy: -28.239 bonds (distance) P-C4' energy: -33.579 flat angles C4'-P-C4' energy: -33.575 flat angles P-C4'-P energy: -24.845 tors. eta vs tors. theta energy: -47.054 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: 9 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -583.888215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.888215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.340735 (E_RNA) where: Base-Base interactions energy: -437.071 where: short stacking energy: -168.560 Base-Backbone interact. energy: -0.001 local terms energy: -147.269153 where: bonds (distance) C4'-P energy: -18.464 bonds (distance) P-C4' energy: -25.442 flat angles C4'-P-C4' energy: -31.669 flat angles P-C4'-P energy: -21.705 tors. eta vs tors. theta energy: -49.988 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -578.202276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.202276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.782903 (E_RNA) where: Base-Base interactions energy: -422.355 where: short stacking energy: -165.405 Base-Backbone interact. energy: -0.001 local terms energy: -156.427691 where: bonds (distance) C4'-P energy: -26.885 bonds (distance) P-C4' energy: -25.261 flat angles C4'-P-C4' energy: -31.953 flat angles P-C4'-P energy: -22.532 tors. eta vs tors. theta energy: -49.797 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: 5, replica: 10 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -532.351435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.351435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.824435 (E_RNA) where: Base-Base interactions energy: -387.566 where: short stacking energy: -141.831 Base-Backbone interact. energy: -0.147 local terms energy: -145.111753 where: bonds (distance) C4'-P energy: -21.615 bonds (distance) P-C4' energy: -32.906 flat angles C4'-P-C4' energy: -28.755 flat angles P-C4'-P energy: -21.973 tors. eta vs tors. theta energy: -39.863 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: 4 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -532.046558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.046558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.407120 (E_RNA) where: Base-Base interactions energy: -393.743 where: short stacking energy: -146.592 Base-Backbone interact. energy: 0.849 local terms energy: -139.513231 where: bonds (distance) C4'-P energy: -25.186 bonds (distance) P-C4' energy: -21.689 flat angles C4'-P-C4' energy: -30.149 flat angles P-C4'-P energy: -24.064 tors. eta vs tors. theta energy: -38.425 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -528.856845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.856845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.688426 (E_RNA) where: Base-Base interactions energy: -397.972 where: short stacking energy: -145.301 Base-Backbone interact. energy: -0.411 local terms energy: -131.305219 where: bonds (distance) C4'-P energy: -17.290 bonds (distance) P-C4' energy: -23.879 flat angles C4'-P-C4' energy: -28.509 flat angles P-C4'-P energy: -20.252 tors. eta vs tors. theta energy: -41.376 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -524.596485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.596485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.020402 (E_RNA) where: Base-Base interactions energy: -396.544 where: short stacking energy: -142.028 Base-Backbone interact. energy: -0.031 local terms energy: -131.868828 where: bonds (distance) C4'-P energy: -23.116 bonds (distance) P-C4' energy: -27.440 flat angles C4'-P-C4' energy: -28.968 flat angles P-C4'-P energy: -12.980 tors. eta vs tors. theta energy: -39.364 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.423 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -485.364311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.364311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.372202 (E_RNA) where: Base-Base interactions energy: -374.292 where: short stacking energy: -133.474 Base-Backbone interact. energy: 2.079 local terms energy: -115.159686 where: bonds (distance) C4'-P energy: -12.817 bonds (distance) P-C4' energy: -21.474 flat angles C4'-P-C4' energy: -25.950 flat angles P-C4'-P energy: -16.397 tors. eta vs tors. theta energy: -38.522 Dist. restrs. and SS energy: 2.008 (S_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: 268 Temperature: 1.350000 Total energy: -388.263211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.263211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.696532 (E_RNA) where: Base-Base interactions energy: -296.851 where: short stacking energy: -102.288 Base-Backbone interact. energy: -1.319 local terms energy: -102.527188 where: bonds (distance) C4'-P energy: -23.498 bonds (distance) P-C4' energy: -21.766 flat angles C4'-P-C4' energy: -20.444 flat angles P-C4'-P energy: -10.528 tors. eta vs tors. theta energy: -26.292 Dist. restrs. and SS energy: 12.433 (S_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: 269 Temperature: 0.900000 Total energy: -604.156568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.156568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.512774 (E_RNA) where: Base-Base interactions energy: -441.333 where: short stacking energy: -167.565 Base-Backbone interact. energy: -0.289 local terms energy: -162.890368 where: bonds (distance) C4'-P energy: -28.294 bonds (distance) P-C4' energy: -28.658 flat angles C4'-P-C4' energy: -35.089 flat angles P-C4'-P energy: -23.503 tors. eta vs tors. theta energy: -47.346 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: 2, replica: 9 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -600.690054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.690054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.973372 (E_RNA) where: Base-Base interactions energy: -440.371 where: short stacking energy: -171.340 Base-Backbone interact. energy: -0.000 local terms energy: -160.602226 where: bonds (distance) C4'-P energy: -23.679 bonds (distance) P-C4' energy: -28.976 flat angles C4'-P-C4' energy: -33.557 flat angles P-C4'-P energy: -24.435 tors. eta vs tors. theta energy: -49.955 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: 5 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -597.388768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.388768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.729694 (E_RNA) where: Base-Base interactions energy: -434.405 where: short stacking energy: -167.232 Base-Backbone interact. energy: -0.001 local terms energy: -163.324070 where: bonds (distance) C4'-P energy: -23.891 bonds (distance) P-C4' energy: -30.749 flat angles C4'-P-C4' energy: -33.376 flat angles P-C4'-P energy: -23.978 tors. eta vs tors. theta energy: -51.331 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: 7 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -594.206427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.206427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.482204 (E_RNA) where: Base-Base interactions energy: -444.337 where: short stacking energy: -174.669 Base-Backbone interact. energy: -0.010 local terms energy: -150.135684 where: bonds (distance) C4'-P energy: -22.552 bonds (distance) P-C4' energy: -20.829 flat angles C4'-P-C4' energy: -29.400 flat angles P-C4'-P energy: -25.359 tors. eta vs tors. theta energy: -51.995 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: 10 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -536.838619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.838619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.365238 (E_RNA) where: Base-Base interactions energy: -398.666 where: short stacking energy: -154.860 Base-Backbone interact. energy: 0.650 local terms energy: -139.349668 where: bonds (distance) C4'-P energy: -21.606 bonds (distance) P-C4' energy: -26.675 flat angles C4'-P-C4' energy: -30.283 flat angles P-C4'-P energy: -20.636 tors. eta vs tors. theta energy: -40.149 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: 6 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -542.249408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.249408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.869681 (E_RNA) where: Base-Base interactions energy: -411.134 where: short stacking energy: -155.636 Base-Backbone interact. energy: 0.487 local terms energy: -132.223153 where: bonds (distance) C4'-P energy: -20.617 bonds (distance) P-C4' energy: -25.117 flat angles C4'-P-C4' energy: -30.732 flat angles P-C4'-P energy: -18.125 tors. eta vs tors. theta energy: -37.633 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -528.376927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.376927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.468207 (E_RNA) where: Base-Base interactions energy: -399.506 where: short stacking energy: -145.235 Base-Backbone interact. energy: 0.751 local terms energy: -129.713016 where: bonds (distance) C4'-P energy: -22.174 bonds (distance) P-C4' energy: -24.595 flat angles C4'-P-C4' energy: -21.885 flat angles P-C4'-P energy: -22.406 tors. eta vs tors. theta energy: -38.653 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -496.348041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.348041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.879791 (E_RNA) where: Base-Base interactions energy: -366.062 where: short stacking energy: -132.169 Base-Backbone interact. energy: -0.404 local terms energy: -132.241894 where: bonds (distance) C4'-P energy: -23.847 bonds (distance) P-C4' energy: -20.334 flat angles C4'-P-C4' energy: -30.755 flat angles P-C4'-P energy: -15.648 tors. eta vs tors. theta energy: -41.657 Dist. restrs. and SS energy: 1.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.828 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -497.679380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.679380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.959655 (E_RNA) where: Base-Base interactions energy: -376.071 where: short stacking energy: -135.922 Base-Backbone interact. energy: -0.036 local terms energy: -122.853107 where: bonds (distance) C4'-P energy: -23.408 bonds (distance) P-C4' energy: -20.127 flat angles C4'-P-C4' energy: -22.010 flat angles P-C4'-P energy: -20.575 tors. eta vs tors. theta energy: -36.733 Dist. restrs. and SS energy: 1.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -399.201874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.201874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.678667 (E_RNA) where: Base-Base interactions energy: -313.613 where: short stacking energy: -108.160 Base-Backbone interact. energy: -1.147 local terms energy: -99.918571 where: bonds (distance) C4'-P energy: -13.056 bonds (distance) P-C4' energy: -19.490 flat angles C4'-P-C4' energy: -24.764 flat angles P-C4'-P energy: -15.174 tors. eta vs tors. theta energy: -27.434 Dist. restrs. and SS energy: 15.477 (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: 9 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -592.100293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.100293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.190505 (E_RNA) where: Base-Base interactions energy: -433.579 where: short stacking energy: -171.590 Base-Backbone interact. energy: -0.001 local terms energy: -158.611357 where: bonds (distance) C4'-P energy: -21.862 bonds (distance) P-C4' energy: -27.904 flat angles C4'-P-C4' energy: -33.170 flat angles P-C4'-P energy: -26.121 tors. eta vs tors. theta energy: -49.555 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -606.104335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.104335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.215708 (E_RNA) where: Base-Base interactions energy: -438.040 where: short stacking energy: -170.876 Base-Backbone interact. energy: -0.000 local terms energy: -168.262354 where: bonds (distance) C4'-P energy: -29.407 bonds (distance) P-C4' energy: -29.686 flat angles C4'-P-C4' energy: -34.187 flat angles P-C4'-P energy: -26.319 tors. eta vs tors. theta energy: -48.664 Dist. restrs. and SS energy: 0.111 (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: 270 Temperature: 1.000000 Total energy: -592.182276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.182276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.654538 (E_RNA) where: Base-Base interactions energy: -427.832 where: short stacking energy: -166.283 Base-Backbone interact. energy: -0.001 local terms energy: -164.821707 where: bonds (distance) C4'-P energy: -27.566 bonds (distance) P-C4' energy: -29.894 flat angles C4'-P-C4' energy: -33.067 flat angles P-C4'-P energy: -24.605 tors. eta vs tors. theta energy: -49.691 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -585.151860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.151860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.532668 (E_RNA) where: Base-Base interactions energy: -427.787 where: short stacking energy: -164.766 Base-Backbone interact. energy: -0.630 local terms energy: -157.115212 where: bonds (distance) C4'-P energy: -26.463 bonds (distance) P-C4' energy: -27.635 flat angles C4'-P-C4' energy: -31.636 flat angles P-C4'-P energy: -24.121 tors. eta vs tors. theta energy: -47.261 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -551.022227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.022227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.709087 (E_RNA) where: Base-Base interactions energy: -420.994 where: short stacking energy: -149.775 Base-Backbone interact. energy: 1.614 local terms energy: -132.329445 where: bonds (distance) C4'-P energy: -22.167 bonds (distance) P-C4' energy: -18.997 flat angles C4'-P-C4' energy: -33.392 flat angles P-C4'-P energy: -18.186 tors. eta vs tors. theta energy: -39.587 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -542.492468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.492468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.115827 (E_RNA) where: Base-Base interactions energy: -405.470 where: short stacking energy: -157.776 Base-Backbone interact. energy: 0.887 local terms energy: -138.533205 where: bonds (distance) C4'-P energy: -22.021 bonds (distance) P-C4' energy: -23.611 flat angles C4'-P-C4' energy: -31.170 flat angles P-C4'-P energy: -19.719 tors. eta vs tors. theta energy: -42.012 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: 7, replica: 8 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -506.336587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.336587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.789375 (E_RNA) where: Base-Base interactions energy: -378.010 where: short stacking energy: -135.689 Base-Backbone interact. energy: 3.917 local terms energy: -133.326427 where: bonds (distance) C4'-P energy: -25.051 bonds (distance) P-C4' energy: -24.916 flat angles C4'-P-C4' energy: -25.599 flat angles P-C4'-P energy: -20.362 tors. eta vs tors. theta energy: -37.399 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.630 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -523.751406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.751406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.589976 (E_RNA) where: Base-Base interactions energy: -394.704 where: short stacking energy: -138.513 Base-Backbone interact. energy: 0.272 local terms energy: -131.158076 where: bonds (distance) C4'-P energy: -24.204 bonds (distance) P-C4' energy: -25.559 flat angles C4'-P-C4' energy: -24.279 flat angles P-C4'-P energy: -17.596 tors. eta vs tors. theta energy: -39.521 Dist. restrs. and SS energy: 1.839 (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: 2 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -490.059084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.059084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.559862 (E_RNA) where: Base-Base interactions energy: -376.623 where: short stacking energy: -142.001 Base-Backbone interact. energy: 1.143 local terms energy: -118.079446 where: bonds (distance) C4'-P energy: -19.416 bonds (distance) P-C4' energy: -16.761 flat angles C4'-P-C4' energy: -22.574 flat angles P-C4'-P energy: -19.985 tors. eta vs tors. theta energy: -39.343 Dist. restrs. and SS energy: 3.501 (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: 3 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -389.830683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.830683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.260602 (E_RNA) where: Base-Base interactions energy: -288.853 where: short stacking energy: -101.341 Base-Backbone interact. energy: -1.994 local terms energy: -111.414268 where: bonds (distance) C4'-P energy: -16.893 bonds (distance) P-C4' energy: -25.327 flat angles C4'-P-C4' energy: -28.369 flat angles P-C4'-P energy: -10.804 tors. eta vs tors. theta energy: -30.021 Dist. restrs. and SS energy: 12.430 (S_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: 271 Temperature: 0.900000 Total energy: -613.146378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.146378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.327934 (E_RNA) where: Base-Base interactions energy: -445.286 where: short stacking energy: -170.659 Base-Backbone interact. energy: -0.001 local terms energy: -168.040504 where: bonds (distance) C4'-P energy: -29.827 bonds (distance) P-C4' energy: -32.503 flat angles C4'-P-C4' energy: -33.149 flat angles P-C4'-P energy: -20.841 tors. eta vs tors. theta energy: -51.721 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -597.767801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.767801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.136809 (E_RNA) where: Base-Base interactions energy: -433.414 where: short stacking energy: -167.371 Base-Backbone interact. energy: -0.001 local terms energy: -164.721246 where: bonds (distance) C4'-P energy: -30.391 bonds (distance) P-C4' energy: -28.876 flat angles C4'-P-C4' energy: -30.022 flat angles P-C4'-P energy: -24.706 tors. eta vs tors. theta energy: -50.727 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -596.103766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.103766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.319126 (E_RNA) where: Base-Base interactions energy: -437.599 where: short stacking energy: -171.909 Base-Backbone interact. energy: -0.238 local terms energy: -158.481499 where: bonds (distance) C4'-P energy: -24.358 bonds (distance) P-C4' energy: -26.966 flat angles C4'-P-C4' energy: -32.081 flat angles P-C4'-P energy: -26.759 tors. eta vs tors. theta energy: -48.318 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -589.489763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.489763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.591038 (E_RNA) where: Base-Base interactions energy: -433.074 where: short stacking energy: -163.543 Base-Backbone interact. energy: -0.001 local terms energy: -156.516860 where: bonds (distance) C4'-P energy: -26.115 bonds (distance) P-C4' energy: -25.730 flat angles C4'-P-C4' energy: -30.561 flat angles P-C4'-P energy: -23.989 tors. eta vs tors. theta energy: -50.123 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -551.892321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.892321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.116511 (E_RNA) where: Base-Base interactions energy: -408.099 where: short stacking energy: -149.933 Base-Backbone interact. energy: 2.047 local terms energy: -146.064804 where: bonds (distance) C4'-P energy: -26.316 bonds (distance) P-C4' energy: -25.388 flat angles C4'-P-C4' energy: -27.983 flat angles P-C4'-P energy: -24.977 tors. eta vs tors. theta energy: -41.401 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -527.659073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.659073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.415750 (E_RNA) where: Base-Base interactions energy: -399.600 where: short stacking energy: -144.361 Base-Backbone interact. energy: -0.451 local terms energy: -130.028212 where: bonds (distance) C4'-P energy: -20.676 bonds (distance) P-C4' energy: -27.113 flat angles C4'-P-C4' energy: -28.368 flat angles P-C4'-P energy: -14.985 tors. eta vs tors. theta energy: -38.886 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.663 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -531.725014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.725014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.644428 (E_RNA) where: Base-Base interactions energy: -394.256 where: short stacking energy: -152.351 Base-Backbone interact. energy: 1.133 local terms energy: -139.521315 where: bonds (distance) C4'-P energy: -21.052 bonds (distance) P-C4' energy: -26.399 flat angles C4'-P-C4' energy: -27.985 flat angles P-C4'-P energy: -24.130 tors. eta vs tors. theta energy: -39.956 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -502.196657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.196657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.754768 (E_RNA) where: Base-Base interactions energy: -379.467 where: short stacking energy: -138.235 Base-Backbone interact. energy: 2.188 local terms energy: -127.475685 where: bonds (distance) C4'-P energy: -18.933 bonds (distance) P-C4' energy: -21.195 flat angles C4'-P-C4' energy: -30.012 flat angles P-C4'-P energy: -19.960 tors. eta vs tors. theta energy: -37.376 Dist. restrs. and SS energy: 2.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -495.245059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.245059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.747883 (E_RNA) where: Base-Base interactions energy: -373.898 where: short stacking energy: -138.725 Base-Backbone interact. energy: 0.109 local terms energy: -125.959034 where: bonds (distance) C4'-P energy: -22.865 bonds (distance) P-C4' energy: -16.205 flat angles C4'-P-C4' energy: -31.523 flat angles P-C4'-P energy: -16.642 tors. eta vs tors. theta energy: -38.725 Dist. restrs. and SS energy: 4.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -408.673885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.673885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.845617 (E_RNA) where: Base-Base interactions energy: -312.220 where: short stacking energy: -122.567 Base-Backbone interact. energy: -0.063 local terms energy: -109.563238 where: bonds (distance) C4'-P energy: -19.747 bonds (distance) P-C4' energy: -24.749 flat angles C4'-P-C4' energy: -19.360 flat angles P-C4'-P energy: -12.333 tors. eta vs tors. theta energy: -33.374 Dist. restrs. and SS energy: 13.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -602.082859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.082859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.252140 (E_RNA) where: Base-Base interactions energy: -445.334 where: short stacking energy: -170.573 Base-Backbone interact. energy: -0.041 local terms energy: -156.876726 where: bonds (distance) C4'-P energy: -24.139 bonds (distance) P-C4' energy: -31.184 flat angles C4'-P-C4' energy: -30.525 flat angles P-C4'-P energy: -25.048 tors. eta vs tors. theta energy: -45.982 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: 9 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -596.802086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.802086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.216762 (E_RNA) where: Base-Base interactions energy: -444.904 where: short stacking energy: -171.231 Base-Backbone interact. energy: -0.001 local terms energy: -152.311355 where: bonds (distance) C4'-P energy: -29.863 bonds (distance) P-C4' energy: -24.399 flat angles C4'-P-C4' energy: -26.048 flat angles P-C4'-P energy: -24.432 tors. eta vs tors. theta energy: -47.570 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: 7 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -596.221389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.221389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.477772 (E_RNA) where: Base-Base interactions energy: -433.844 where: short stacking energy: -167.409 Base-Backbone interact. energy: -0.156 local terms energy: -162.477914 where: bonds (distance) C4'-P energy: -27.957 bonds (distance) P-C4' energy: -29.114 flat angles C4'-P-C4' energy: -31.201 flat angles P-C4'-P energy: -23.638 tors. eta vs tors. theta energy: -50.568 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -594.173180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.173180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.302729 (E_RNA) where: Base-Base interactions energy: -431.799 where: short stacking energy: -169.127 Base-Backbone interact. energy: -0.001 local terms energy: -162.719521 where: bonds (distance) C4'-P energy: -26.311 bonds (distance) P-C4' energy: -28.361 flat angles C4'-P-C4' energy: -30.475 flat angles P-C4'-P energy: -28.399 tors. eta vs tors. theta energy: -49.174 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -551.069619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.069619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.286529 (E_RNA) where: Base-Base interactions energy: -418.509 where: short stacking energy: -160.671 Base-Backbone interact. energy: 1.823 local terms energy: -134.600649 where: bonds (distance) C4'-P energy: -27.648 bonds (distance) P-C4' energy: -25.184 flat angles C4'-P-C4' energy: -23.680 flat angles P-C4'-P energy: -15.222 tors. eta vs tors. theta energy: -42.866 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -538.426243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.426243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.052886 (E_RNA) where: Base-Base interactions energy: -393.566 where: short stacking energy: -143.476 Base-Backbone interact. energy: 1.747 local terms energy: -147.233819 where: bonds (distance) C4'-P energy: -31.606 bonds (distance) P-C4' energy: -25.641 flat angles C4'-P-C4' energy: -30.371 flat angles P-C4'-P energy: -20.042 tors. eta vs tors. theta energy: -39.573 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -536.795214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.795214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.957826 (E_RNA) where: Base-Base interactions energy: -402.710 where: short stacking energy: -152.262 Base-Backbone interact. energy: 1.129 local terms energy: -136.376711 where: bonds (distance) C4'-P energy: -25.759 bonds (distance) P-C4' energy: -23.111 flat angles C4'-P-C4' energy: -26.524 flat angles P-C4'-P energy: -20.907 tors. eta vs tors. theta energy: -40.076 Dist. restrs. and SS energy: 1.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -501.108549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.108549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.495554 (E_RNA) where: Base-Base interactions energy: -365.673 where: short stacking energy: -134.621 Base-Backbone interact. energy: -0.101 local terms energy: -137.721413 where: bonds (distance) C4'-P energy: -23.468 bonds (distance) P-C4' energy: -29.248 flat angles C4'-P-C4' energy: -26.845 flat angles P-C4'-P energy: -17.994 tors. eta vs tors. theta energy: -40.168 Dist. restrs. and SS energy: 2.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -498.324677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.324677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.997928 (E_RNA) where: Base-Base interactions energy: -372.956 where: short stacking energy: -142.471 Base-Backbone interact. energy: 3.453 local terms energy: -132.240412 where: bonds (distance) C4'-P energy: -24.202 bonds (distance) P-C4' energy: -22.035 flat angles C4'-P-C4' energy: -31.727 flat angles P-C4'-P energy: -16.308 tors. eta vs tors. theta energy: -37.969 Dist. restrs. and SS energy: 2.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.745 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -407.887218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.887218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.609345 (E_RNA) where: Base-Base interactions energy: -309.006 where: short stacking energy: -119.153 Base-Backbone interact. energy: -1.660 local terms energy: -107.943168 where: bonds (distance) C4'-P energy: -21.372 bonds (distance) P-C4' energy: -10.889 flat angles C4'-P-C4' energy: -28.555 flat angles P-C4'-P energy: -16.952 tors. eta vs tors. theta energy: -30.175 Dist. restrs. and SS energy: 10.722 (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: 273 Temperature: 0.900000 Total energy: -608.929783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.929783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.282835 (E_RNA) where: Base-Base interactions energy: -444.644 where: short stacking energy: -174.714 Base-Backbone interact. energy: -0.162 local terms energy: -164.476617 where: bonds (distance) C4'-P energy: -24.294 bonds (distance) P-C4' energy: -28.964 flat angles C4'-P-C4' energy: -33.661 flat angles P-C4'-P energy: -25.307 tors. eta vs tors. theta energy: -52.251 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -603.437767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.437767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.744942 (E_RNA) where: Base-Base interactions energy: -443.486 where: short stacking energy: -167.965 Base-Backbone interact. energy: -0.003 local terms energy: -160.255799 where: bonds (distance) C4'-P energy: -28.843 bonds (distance) P-C4' energy: -24.818 flat angles C4'-P-C4' energy: -32.718 flat angles P-C4'-P energy: -21.814 tors. eta vs tors. theta energy: -52.063 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -592.755413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.755413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.932929 (E_RNA) where: Base-Base interactions energy: -442.464 where: short stacking energy: -168.332 Base-Backbone interact. energy: -0.001 local terms energy: -150.468686 where: bonds (distance) C4'-P energy: -29.011 bonds (distance) P-C4' energy: -23.406 flat angles C4'-P-C4' energy: -25.492 flat angles P-C4'-P energy: -23.725 tors. eta vs tors. theta energy: -48.835 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -584.530682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.530682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.545604 (E_RNA) where: Base-Base interactions energy: -438.251 where: short stacking energy: -166.275 Base-Backbone interact. energy: -0.001 local terms energy: -146.293721 where: bonds (distance) C4'-P energy: -20.398 bonds (distance) P-C4' energy: -26.295 flat angles C4'-P-C4' energy: -26.501 flat angles P-C4'-P energy: -25.378 tors. eta vs tors. theta energy: -47.722 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -556.548879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.548879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.772719 (E_RNA) where: Base-Base interactions energy: -408.501 where: short stacking energy: -153.971 Base-Backbone interact. energy: -0.483 local terms energy: -148.788878 where: bonds (distance) C4'-P energy: -23.101 bonds (distance) P-C4' energy: -32.941 flat angles C4'-P-C4' energy: -31.215 flat angles P-C4'-P energy: -21.235 tors. eta vs tors. theta energy: -40.297 Dist. restrs. and SS energy: 1.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -539.835260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.835260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.517675 (E_RNA) where: Base-Base interactions energy: -393.704 where: short stacking energy: -145.897 Base-Backbone interact. energy: 0.413 local terms energy: -147.226209 where: bonds (distance) C4'-P energy: -22.402 bonds (distance) P-C4' energy: -31.427 flat angles C4'-P-C4' energy: -31.152 flat angles P-C4'-P energy: -25.022 tors. eta vs tors. theta energy: -37.223 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: 273 Temperature: 1.200000 Total energy: -530.399195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.399195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.863226 (E_RNA) where: Base-Base interactions energy: -386.210 where: short stacking energy: -145.923 Base-Backbone interact. energy: 0.865 local terms energy: -145.517631 where: bonds (distance) C4'-P energy: -27.551 bonds (distance) P-C4' energy: -26.569 flat angles C4'-P-C4' energy: -32.248 flat angles P-C4'-P energy: -20.528 tors. eta vs tors. theta energy: -38.622 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -521.021997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.021997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.595344 (E_RNA) where: Base-Base interactions energy: -397.653 where: short stacking energy: -158.489 Base-Backbone interact. energy: 1.258 local terms energy: -126.637364 where: bonds (distance) C4'-P energy: -25.932 bonds (distance) P-C4' energy: -17.602 flat angles C4'-P-C4' energy: -28.680 flat angles P-C4'-P energy: -14.245 tors. eta vs tors. theta energy: -40.178 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.437 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -475.402453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.402453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.646150 (E_RNA) where: Base-Base interactions energy: -344.524 where: short stacking energy: -125.551 Base-Backbone interact. energy: 1.219 local terms energy: -136.340952 where: bonds (distance) C4'-P energy: -25.728 bonds (distance) P-C4' energy: -26.275 flat angles C4'-P-C4' energy: -26.118 flat angles P-C4'-P energy: -21.252 tors. eta vs tors. theta energy: -36.968 Dist. restrs. and SS energy: 4.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -403.140589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.140589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.181766 (E_RNA) where: Base-Base interactions energy: -296.784 where: short stacking energy: -111.709 Base-Backbone interact. energy: -1.657 local terms energy: -116.740473 where: bonds (distance) C4'-P energy: -32.957 bonds (distance) P-C4' energy: -20.369 flat angles C4'-P-C4' energy: -17.852 flat angles P-C4'-P energy: -18.978 tors. eta vs tors. theta energy: -26.584 Dist. restrs. and SS energy: 12.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -602.746199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.746199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.805884 (E_RNA) where: Base-Base interactions energy: -433.813 where: short stacking energy: -166.460 Base-Backbone interact. energy: -0.002 local terms energy: -168.990245 where: bonds (distance) C4'-P energy: -32.404 bonds (distance) P-C4' energy: -29.942 flat angles C4'-P-C4' energy: -33.424 flat angles P-C4'-P energy: -25.496 tors. eta vs tors. theta energy: -47.725 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -595.291149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.291149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.503124 (E_RNA) where: Base-Base interactions energy: -435.559 where: short stacking energy: -169.382 Base-Backbone interact. energy: -0.239 local terms energy: -159.705951 where: bonds (distance) C4'-P energy: -28.607 bonds (distance) P-C4' energy: -22.704 flat angles C4'-P-C4' energy: -33.416 flat angles P-C4'-P energy: -24.029 tors. eta vs tors. theta energy: -50.950 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: 1 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -588.610442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.610442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.920065 (E_RNA) where: Base-Base interactions energy: -437.538 where: short stacking energy: -169.239 Base-Backbone interact. energy: -0.001 local terms energy: -152.356767 where: bonds (distance) C4'-P energy: -29.256 bonds (distance) P-C4' energy: -26.692 flat angles C4'-P-C4' energy: -27.023 flat angles P-C4'-P energy: -20.225 tors. eta vs tors. theta energy: -49.160 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.975 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -586.648341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.648341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.959287 (E_RNA) where: Base-Base interactions energy: -433.751 where: short stacking energy: -166.861 Base-Backbone interact. energy: -0.000 local terms energy: -153.207615 where: bonds (distance) C4'-P energy: -26.763 bonds (distance) P-C4' energy: -19.999 flat angles C4'-P-C4' energy: -35.020 flat angles P-C4'-P energy: -22.342 tors. eta vs tors. theta energy: -49.083 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -548.455487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.455487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.116239 (E_RNA) where: Base-Base interactions energy: -406.005 where: short stacking energy: -153.244 Base-Backbone interact. energy: 2.742 local terms energy: -145.853920 where: bonds (distance) C4'-P energy: -28.429 bonds (distance) P-C4' energy: -27.520 flat angles C4'-P-C4' energy: -32.413 flat angles P-C4'-P energy: -15.936 tors. eta vs tors. theta energy: -41.555 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: 6, replica: 6 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -533.139805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.139805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.885835 (E_RNA) where: Base-Base interactions energy: -391.924 where: short stacking energy: -145.373 Base-Backbone interact. energy: -0.589 local terms energy: -141.372929 where: bonds (distance) C4'-P energy: -20.691 bonds (distance) P-C4' energy: -26.588 flat angles C4'-P-C4' energy: -27.972 flat angles P-C4'-P energy: -22.274 tors. eta vs tors. theta energy: -43.847 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -530.903001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.903001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.451104 (E_RNA) where: Base-Base interactions energy: -400.296 where: short stacking energy: -146.061 Base-Backbone interact. energy: 1.033 local terms energy: -133.091661 where: bonds (distance) C4'-P energy: -24.836 bonds (distance) P-C4' energy: -25.637 flat angles C4'-P-C4' energy: -24.149 flat angles P-C4'-P energy: -16.813 tors. eta vs tors. theta energy: -41.656 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.904 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -515.188793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.188793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.040355 (E_RNA) where: Base-Base interactions energy: -373.537 where: short stacking energy: -141.308 Base-Backbone interact. energy: -0.088 local terms energy: -142.415710 where: bonds (distance) C4'-P energy: -22.625 bonds (distance) P-C4' energy: -22.835 flat angles C4'-P-C4' energy: -32.872 flat angles P-C4'-P energy: -21.212 tors. eta vs tors. theta energy: -42.872 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -472.992955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.992955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.381036 (E_RNA) where: Base-Base interactions energy: -356.496 where: short stacking energy: -145.367 Base-Backbone interact. energy: -0.378 local terms energy: -119.507010 where: bonds (distance) C4'-P energy: -17.063 bonds (distance) P-C4' energy: -21.751 flat angles C4'-P-C4' energy: -27.992 flat angles P-C4'-P energy: -12.721 tors. eta vs tors. theta energy: -39.980 Dist. restrs. and SS energy: 3.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -400.802650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.802650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.670498 (E_RNA) where: Base-Base interactions energy: -307.837 where: short stacking energy: -123.782 Base-Backbone interact. energy: 5.183 local terms energy: -115.016807 where: bonds (distance) C4'-P energy: -17.442 bonds (distance) P-C4' energy: -25.742 flat angles C4'-P-C4' energy: -23.804 flat angles P-C4'-P energy: -16.120 tors. eta vs tors. theta energy: -31.909 Dist. restrs. and SS energy: 16.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -604.699184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.699184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.968751 (E_RNA) where: Base-Base interactions energy: -438.706 where: short stacking energy: -170.126 Base-Backbone interact. energy: -0.001 local terms energy: -166.261486 where: bonds (distance) C4'-P energy: -31.700 bonds (distance) P-C4' energy: -30.016 flat angles C4'-P-C4' energy: -30.346 flat angles P-C4'-P energy: -24.695 tors. eta vs tors. theta energy: -49.506 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -592.176675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.176675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.926696 (E_RNA) where: Base-Base interactions energy: -442.190 where: short stacking energy: -168.948 Base-Backbone interact. energy: -0.003 local terms energy: -152.690741 where: bonds (distance) C4'-P energy: -26.150 bonds (distance) P-C4' energy: -24.907 flat angles C4'-P-C4' energy: -27.603 flat angles P-C4'-P energy: -22.106 tors. eta vs tors. theta energy: -51.924 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.957 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -592.995535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.995535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.225299 (E_RNA) where: Base-Base interactions energy: -431.521 where: short stacking energy: -162.785 Base-Backbone interact. energy: -0.002 local terms energy: -161.702002 where: bonds (distance) C4'-P energy: -27.820 bonds (distance) P-C4' energy: -23.778 flat angles C4'-P-C4' energy: -32.326 flat angles P-C4'-P energy: -27.322 tors. eta vs tors. theta energy: -50.457 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: 9 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -593.742318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.742318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.259196 (E_RNA) where: Base-Base interactions energy: -425.332 where: short stacking energy: -171.796 Base-Backbone interact. energy: -0.463 local terms energy: -168.463604 where: bonds (distance) C4'-P energy: -28.235 bonds (distance) P-C4' energy: -27.691 flat angles C4'-P-C4' energy: -32.678 flat angles P-C4'-P energy: -27.953 tors. eta vs tors. theta energy: -51.906 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: 8 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -549.576015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.576015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.205994 (E_RNA) where: Base-Base interactions energy: -397.433 where: short stacking energy: -153.010 Base-Backbone interact. energy: -0.028 local terms energy: -152.744833 where: bonds (distance) C4'-P energy: -28.120 bonds (distance) P-C4' energy: -29.806 flat angles C4'-P-C4' energy: -31.188 flat angles P-C4'-P energy: -24.314 tors. eta vs tors. theta energy: -39.316 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -523.053985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.053985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.607949 (E_RNA) where: Base-Base interactions energy: -393.861 where: short stacking energy: -140.799 Base-Backbone interact. energy: -0.600 local terms energy: -130.147508 where: bonds (distance) C4'-P energy: -20.264 bonds (distance) P-C4' energy: -21.618 flat angles C4'-P-C4' energy: -27.746 flat angles P-C4'-P energy: -19.400 tors. eta vs tors. theta energy: -41.119 Dist. restrs. and SS energy: 1.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -521.212590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.212590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.025164 (E_RNA) where: Base-Base interactions energy: -381.911 where: short stacking energy: -139.067 Base-Backbone interact. energy: -0.141 local terms energy: -140.842889 where: bonds (distance) C4'-P energy: -26.803 bonds (distance) P-C4' energy: -25.080 flat angles C4'-P-C4' energy: -32.924 flat angles P-C4'-P energy: -19.574 tors. eta vs tors. theta energy: -36.462 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.870 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -539.509858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.509858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.010582 (E_RNA) where: Base-Base interactions energy: -400.972 where: short stacking energy: -152.570 Base-Backbone interact. energy: -1.915 local terms energy: -137.124202 where: bonds (distance) C4'-P energy: -25.151 bonds (distance) P-C4' energy: -25.724 flat angles C4'-P-C4' energy: -26.336 flat angles P-C4'-P energy: -20.832 tors. eta vs tors. theta energy: -39.081 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: 2 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -473.167082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.167082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.242600 (E_RNA) where: Base-Base interactions energy: -343.659 where: short stacking energy: -130.610 Base-Backbone interact. energy: -0.186 local terms energy: -133.397009 where: bonds (distance) C4'-P energy: -26.231 bonds (distance) P-C4' energy: -26.500 flat angles C4'-P-C4' energy: -23.255 flat angles P-C4'-P energy: -21.954 tors. eta vs tors. theta energy: -35.457 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: 10, replica: 3 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -479.291674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.291674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.772554 (E_RNA) where: Base-Base interactions energy: -350.374 where: short stacking energy: -130.096 Base-Backbone interact. energy: -0.156 local terms energy: -130.242941 where: bonds (distance) C4'-P energy: -18.713 bonds (distance) P-C4' energy: -25.274 flat angles C4'-P-C4' energy: -29.860 flat angles P-C4'-P energy: -16.191 tors. eta vs tors. theta energy: -40.205 Dist. restrs. and SS energy: 1.481 (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: 7 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -613.345179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.345179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.528328 (E_RNA) where: Base-Base interactions energy: -447.274 where: short stacking energy: -175.806 Base-Backbone interact. energy: -0.003 local terms energy: -166.770355 where: bonds (distance) C4'-P energy: -29.282 bonds (distance) P-C4' energy: -27.933 flat angles C4'-P-C4' energy: -30.509 flat angles P-C4'-P energy: -27.942 tors. eta vs tors. theta energy: -51.105 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.519 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -597.042859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.042859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.094278 (E_RNA) where: Base-Base interactions energy: -428.817 where: short stacking energy: -164.772 Base-Backbone interact. energy: -0.004 local terms energy: -170.069180 where: bonds (distance) C4'-P energy: -25.425 bonds (distance) P-C4' energy: -34.132 flat angles C4'-P-C4' energy: -32.001 flat angles P-C4'-P energy: -25.832 tors. eta vs tors. theta energy: -52.680 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.796 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -588.996363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.996363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.595051 (E_RNA) where: Base-Base interactions energy: -424.816 where: short stacking energy: -161.186 Base-Backbone interact. energy: -0.901 local terms energy: -163.878125 where: bonds (distance) C4'-P energy: -28.234 bonds (distance) P-C4' energy: -34.106 flat angles C4'-P-C4' energy: -29.046 flat angles P-C4'-P energy: -23.450 tors. eta vs tors. theta energy: -49.042 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: 4, replica: 5 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -577.995613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.995613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.247485 (E_RNA) where: Base-Base interactions energy: -428.338 where: short stacking energy: -166.108 Base-Backbone interact. energy: -0.041 local terms energy: -153.196541 where: bonds (distance) C4'-P energy: -26.537 bonds (distance) P-C4' energy: -20.979 flat angles C4'-P-C4' energy: -31.824 flat angles P-C4'-P energy: -25.883 tors. eta vs tors. theta energy: -47.974 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.328 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -545.094006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.094006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.512075 (E_RNA) where: Base-Base interactions energy: -411.140 where: short stacking energy: -154.449 Base-Backbone interact. energy: 1.004 local terms energy: -135.375886 where: bonds (distance) C4'-P energy: -23.128 bonds (distance) P-C4' energy: -20.353 flat angles C4'-P-C4' energy: -32.861 flat angles P-C4'-P energy: -18.919 tors. eta vs tors. theta energy: -40.115 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: 276 Temperature: 1.150000 Total energy: -536.205938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.205938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.535921 (E_RNA) where: Base-Base interactions energy: -402.328 where: short stacking energy: -147.183 Base-Backbone interact. energy: 0.820 local terms energy: -135.027925 where: bonds (distance) C4'-P energy: -27.205 bonds (distance) P-C4' energy: -16.198 flat angles C4'-P-C4' energy: -27.613 flat angles P-C4'-P energy: -20.370 tors. eta vs tors. theta energy: -43.643 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -543.327296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.327296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.887893 (E_RNA) where: Base-Base interactions energy: -399.764 where: short stacking energy: -148.256 Base-Backbone interact. energy: -0.284 local terms energy: -143.840571 where: bonds (distance) C4'-P energy: -24.474 bonds (distance) P-C4' energy: -28.399 flat angles C4'-P-C4' energy: -25.731 flat angles P-C4'-P energy: -22.050 tors. eta vs tors. theta energy: -43.186 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: 8, replica: 4 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -534.611863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.611863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.561893 (E_RNA) where: Base-Base interactions energy: -398.990 where: short stacking energy: -148.671 Base-Backbone interact. energy: 2.918 local terms energy: -139.490279 where: bonds (distance) C4'-P energy: -25.268 bonds (distance) P-C4' energy: -26.566 flat angles C4'-P-C4' energy: -28.398 flat angles P-C4'-P energy: -18.453 tors. eta vs tors. theta energy: -40.804 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: 9, replica: 3 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -508.484297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.484297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.076158 (E_RNA) where: Base-Base interactions energy: -372.293 where: short stacking energy: -133.154 Base-Backbone interact. energy: -0.597 local terms energy: -136.186642 where: bonds (distance) C4'-P energy: -23.852 bonds (distance) P-C4' energy: -22.674 flat angles C4'-P-C4' energy: -31.529 flat angles P-C4'-P energy: -17.099 tors. eta vs tors. theta energy: -41.033 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -498.824207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.824207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.406404 (E_RNA) where: Base-Base interactions energy: -370.758 where: short stacking energy: -136.505 Base-Backbone interact. energy: -0.400 local terms energy: -129.248068 where: bonds (distance) C4'-P energy: -21.451 bonds (distance) P-C4' energy: -27.678 flat angles C4'-P-C4' energy: -21.181 flat angles P-C4'-P energy: -19.208 tors. eta vs tors. theta energy: -39.730 Dist. restrs. and SS energy: 1.582 (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: 7 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -606.972551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.972551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.335425 (E_RNA) where: Base-Base interactions energy: -438.388 where: short stacking energy: -173.004 Base-Backbone interact. energy: -0.003 local terms energy: -169.562041 where: bonds (distance) C4'-P energy: -29.679 bonds (distance) P-C4' energy: -28.593 flat angles C4'-P-C4' energy: -34.854 flat angles P-C4'-P energy: -24.902 tors. eta vs tors. theta energy: -51.533 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.617 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -601.779575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.779575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.890894 (E_RNA) where: Base-Base interactions energy: -436.109 where: short stacking energy: -166.980 Base-Backbone interact. energy: -0.041 local terms energy: -167.174700 where: bonds (distance) C4'-P energy: -24.231 bonds (distance) P-C4' energy: -34.153 flat angles C4'-P-C4' energy: -31.500 flat angles P-C4'-P energy: -27.291 tors. eta vs tors. theta energy: -50.001 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.434 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -585.957600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.957600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.464373 (E_RNA) where: Base-Base interactions energy: -437.382 where: short stacking energy: -167.939 Base-Backbone interact. energy: -0.000 local terms energy: -149.082085 where: bonds (distance) C4'-P energy: -23.053 bonds (distance) P-C4' energy: -21.500 flat angles C4'-P-C4' energy: -30.808 flat angles P-C4'-P energy: -23.412 tors. eta vs tors. theta energy: -50.309 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: 4, replica: 5 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -586.825862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.825862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.088628 (E_RNA) where: Base-Base interactions energy: -430.242 where: short stacking energy: -164.476 Base-Backbone interact. energy: -0.004 local terms energy: -156.843450 where: bonds (distance) C4'-P energy: -26.739 bonds (distance) P-C4' energy: -27.193 flat angles C4'-P-C4' energy: -29.153 flat angles P-C4'-P energy: -23.321 tors. eta vs tors. theta energy: -50.437 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -540.363236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.363236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.778182 (E_RNA) where: Base-Base interactions energy: -405.547 where: short stacking energy: -154.858 Base-Backbone interact. energy: -0.280 local terms energy: -134.950452 where: bonds (distance) C4'-P energy: -21.060 bonds (distance) P-C4' energy: -20.413 flat angles C4'-P-C4' energy: -32.291 flat angles P-C4'-P energy: -21.270 tors. eta vs tors. theta energy: -39.916 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: 10 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -539.647220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.647220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.164594 (E_RNA) where: Base-Base interactions energy: -401.675 where: short stacking energy: -149.267 Base-Backbone interact. energy: -0.168 local terms energy: -138.321713 where: bonds (distance) C4'-P energy: -25.543 bonds (distance) P-C4' energy: -26.102 flat angles C4'-P-C4' energy: -23.610 flat angles P-C4'-P energy: -18.750 tors. eta vs tors. theta energy: -44.316 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: 8 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -530.882465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.882465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.227192 (E_RNA) where: Base-Base interactions energy: -397.293 where: short stacking energy: -153.573 Base-Backbone interact. energy: -0.413 local terms energy: -134.661668 where: bonds (distance) C4'-P energy: -19.936 bonds (distance) P-C4' energy: -23.260 flat angles C4'-P-C4' energy: -31.317 flat angles P-C4'-P energy: -20.368 tors. eta vs tors. theta energy: -39.781 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.140 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -511.908735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.908735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.475152 (E_RNA) where: Base-Base interactions energy: -370.805 where: short stacking energy: -138.450 Base-Backbone interact. energy: 2.213 local terms energy: -143.883781 where: bonds (distance) C4'-P energy: -26.873 bonds (distance) P-C4' energy: -25.446 flat angles C4'-P-C4' energy: -31.166 flat angles P-C4'-P energy: -18.852 tors. eta vs tors. theta energy: -41.548 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -513.603764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.603764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.668177 (E_RNA) where: Base-Base interactions energy: -383.306 where: short stacking energy: -140.219 Base-Backbone interact. energy: 0.242 local terms energy: -131.603559 where: bonds (distance) C4'-P energy: -18.989 bonds (distance) P-C4' energy: -27.341 flat angles C4'-P-C4' energy: -28.010 flat angles P-C4'-P energy: -16.368 tors. eta vs tors. theta energy: -40.895 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: 2 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -470.611869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.611869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.111989 (E_RNA) where: Base-Base interactions energy: -336.159 where: short stacking energy: -124.346 Base-Backbone interact. energy: -0.051 local terms energy: -136.901770 where: bonds (distance) C4'-P energy: -23.229 bonds (distance) P-C4' energy: -31.545 flat angles C4'-P-C4' energy: -21.871 flat angles P-C4'-P energy: -21.887 tors. eta vs tors. theta energy: -38.369 Dist. restrs. and SS energy: 2.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -608.275503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.275503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.615928 (E_RNA) where: Base-Base interactions energy: -444.840 where: short stacking energy: -173.702 Base-Backbone interact. energy: -0.001 local terms energy: -164.821997 where: bonds (distance) C4'-P energy: -26.673 bonds (distance) P-C4' energy: -27.002 flat angles C4'-P-C4' energy: -32.832 flat angles P-C4'-P energy: -25.815 tors. eta vs tors. theta energy: -52.499 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.047 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -600.902049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.902049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.961554 (E_RNA) where: Base-Base interactions energy: -434.352 where: short stacking energy: -163.543 Base-Backbone interact. energy: -0.001 local terms energy: -166.609059 where: bonds (distance) C4'-P energy: -25.994 bonds (distance) P-C4' energy: -28.853 flat angles C4'-P-C4' energy: -35.243 flat angles P-C4'-P energy: -27.263 tors. eta vs tors. theta energy: -49.256 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: 3, replica: 5 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -585.341407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.341407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.783990 (E_RNA) where: Base-Base interactions energy: -426.311 where: short stacking energy: -164.971 Base-Backbone interact. energy: -0.001 local terms energy: -159.471385 where: bonds (distance) C4'-P energy: -20.009 bonds (distance) P-C4' energy: -30.628 flat angles C4'-P-C4' energy: -33.940 flat angles P-C4'-P energy: -23.686 tors. eta vs tors. theta energy: -51.208 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: 4, replica: 9 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -593.109665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.109665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.228427 (E_RNA) where: Base-Base interactions energy: -436.864 where: short stacking energy: -167.562 Base-Backbone interact. energy: -0.003 local terms energy: -156.361607 where: bonds (distance) C4'-P energy: -16.578 bonds (distance) P-C4' energy: -28.990 flat angles C4'-P-C4' energy: -33.948 flat angles P-C4'-P energy: -26.932 tors. eta vs tors. theta energy: -49.913 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -552.213025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.213025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.785268 (E_RNA) where: Base-Base interactions energy: -402.116 where: short stacking energy: -148.959 Base-Backbone interact. energy: -0.188 local terms energy: -150.481191 where: bonds (distance) C4'-P energy: -25.797 bonds (distance) P-C4' energy: -28.560 flat angles C4'-P-C4' energy: -33.683 flat angles P-C4'-P energy: -20.109 tors. eta vs tors. theta energy: -42.332 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: 278 Temperature: 1.150000 Total energy: -539.428836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.428836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.481595 (E_RNA) where: Base-Base interactions energy: -399.255 where: short stacking energy: -145.043 Base-Backbone interact. energy: -2.175 local terms energy: -139.052277 where: bonds (distance) C4'-P energy: -25.769 bonds (distance) P-C4' energy: -27.437 flat angles C4'-P-C4' energy: -28.047 flat angles P-C4'-P energy: -19.765 tors. eta vs tors. theta energy: -38.033 Dist. restrs. and SS energy: 1.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -528.093220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.093220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.321016 (E_RNA) where: Base-Base interactions energy: -396.254 where: short stacking energy: -151.039 Base-Backbone interact. energy: 1.385 local terms energy: -133.452942 where: bonds (distance) C4'-P energy: -27.015 bonds (distance) P-C4' energy: -17.301 flat angles C4'-P-C4' energy: -32.976 flat angles P-C4'-P energy: -16.813 tors. eta vs tors. theta energy: -39.346 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -519.885478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.885478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.808058 (E_RNA) where: Base-Base interactions energy: -380.912 where: short stacking energy: -139.743 Base-Backbone interact. energy: 0.277 local terms energy: -140.173038 where: bonds (distance) C4'-P energy: -27.782 bonds (distance) P-C4' energy: -25.473 flat angles C4'-P-C4' energy: -28.995 flat angles P-C4'-P energy: -20.936 tors. eta vs tors. theta energy: -36.987 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -478.394536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.394536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.856738 (E_RNA) where: Base-Base interactions energy: -352.479 where: short stacking energy: -129.585 Base-Backbone interact. energy: 1.753 local terms energy: -129.131040 where: bonds (distance) C4'-P energy: -26.714 bonds (distance) P-C4' energy: -27.197 flat angles C4'-P-C4' energy: -26.101 flat angles P-C4'-P energy: -12.700 tors. eta vs tors. theta energy: -36.418 Dist. restrs. and SS energy: 1.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -510.392459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.392459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.279789 (E_RNA) where: Base-Base interactions energy: -372.780 where: short stacking energy: -141.836 Base-Backbone interact. energy: 4.902 local terms energy: -143.402036 where: bonds (distance) C4'-P energy: -22.649 bonds (distance) P-C4' energy: -29.485 flat angles C4'-P-C4' energy: -28.209 flat angles P-C4'-P energy: -20.417 tors. eta vs tors. theta energy: -42.641 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -613.047890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.047890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.296398 (E_RNA) where: Base-Base interactions energy: -450.175 where: short stacking energy: -173.175 Base-Backbone interact. energy: -0.000 local terms energy: -163.221710 where: bonds (distance) C4'-P energy: -27.654 bonds (distance) P-C4' energy: -26.899 flat angles C4'-P-C4' energy: -32.693 flat angles P-C4'-P energy: -25.264 tors. eta vs tors. theta energy: -50.713 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -597.098443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.098443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.245261 (E_RNA) where: Base-Base interactions energy: -427.683 where: short stacking energy: -166.998 Base-Backbone interact. energy: -0.001 local terms energy: -169.561754 where: bonds (distance) C4'-P energy: -30.424 bonds (distance) P-C4' energy: -33.142 flat angles C4'-P-C4' energy: -29.487 flat angles P-C4'-P energy: -26.740 tors. eta vs tors. theta energy: -49.769 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: 279 Temperature: 1.000000 Total energy: -586.779635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.779635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.177460 (E_RNA) where: Base-Base interactions energy: -428.059 where: short stacking energy: -164.711 Base-Backbone interact. energy: -0.044 local terms energy: -159.075211 where: bonds (distance) C4'-P energy: -24.765 bonds (distance) P-C4' energy: -26.451 flat angles C4'-P-C4' energy: -31.350 flat angles P-C4'-P energy: -25.844 tors. eta vs tors. theta energy: -50.664 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: 4, replica: 9 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -592.278586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.278586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.512092 (E_RNA) where: Base-Base interactions energy: -432.092 where: short stacking energy: -173.346 Base-Backbone interact. energy: -0.005 local terms energy: -160.415094 where: bonds (distance) C4'-P energy: -23.676 bonds (distance) P-C4' energy: -25.760 flat angles C4'-P-C4' energy: -34.277 flat angles P-C4'-P energy: -25.176 tors. eta vs tors. theta energy: -51.527 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -545.453399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.453399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.057875 (E_RNA) where: Base-Base interactions energy: -398.491 where: short stacking energy: -146.080 Base-Backbone interact. energy: -0.281 local terms energy: -147.285623 where: bonds (distance) C4'-P energy: -25.758 bonds (distance) P-C4' energy: -27.006 flat angles C4'-P-C4' energy: -31.029 flat angles P-C4'-P energy: -21.929 tors. eta vs tors. theta energy: -41.564 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: 6, replica: 3 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -528.544802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.544802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.099617 (E_RNA) where: Base-Base interactions energy: -389.299 where: short stacking energy: -149.316 Base-Backbone interact. energy: -0.175 local terms energy: -140.625274 where: bonds (distance) C4'-P energy: -25.917 bonds (distance) P-C4' energy: -20.724 flat angles C4'-P-C4' energy: -29.866 flat angles P-C4'-P energy: -20.520 tors. eta vs tors. theta energy: -43.598 Dist. restrs. and SS energy: 1.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -529.311200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.311200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.041974 (E_RNA) where: Base-Base interactions energy: -395.206 where: short stacking energy: -142.011 Base-Backbone interact. energy: 2.894 local terms energy: -137.729528 where: bonds (distance) C4'-P energy: -23.131 bonds (distance) P-C4' energy: -26.191 flat angles C4'-P-C4' energy: -27.301 flat angles P-C4'-P energy: -21.306 tors. eta vs tors. theta energy: -39.800 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: 8, replica: 2 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -500.099241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.099241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.029928 (E_RNA) where: Base-Base interactions energy: -382.487 where: short stacking energy: -145.735 Base-Backbone interact. energy: 0.698 local terms energy: -120.241665 where: bonds (distance) C4'-P energy: -22.173 bonds (distance) P-C4' energy: -16.492 flat angles C4'-P-C4' energy: -20.222 flat angles P-C4'-P energy: -22.764 tors. eta vs tors. theta energy: -38.590 Dist. restrs. and SS energy: 1.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -510.409262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.409262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.186700 (E_RNA) where: Base-Base interactions energy: -371.926 where: short stacking energy: -146.444 Base-Backbone interact. energy: 1.633 local terms energy: -140.904449 where: bonds (distance) C4'-P energy: -25.622 bonds (distance) P-C4' energy: -27.460 flat angles C4'-P-C4' energy: -31.155 flat angles P-C4'-P energy: -16.998 tors. eta vs tors. theta energy: -39.670 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -513.342772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.342772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.667468 (E_RNA) where: Base-Base interactions energy: -382.030 where: short stacking energy: -137.860 Base-Backbone interact. energy: -0.299 local terms energy: -131.338035 where: bonds (distance) C4'-P energy: -25.630 bonds (distance) P-C4' energy: -26.977 flat angles C4'-P-C4' energy: -22.789 flat angles P-C4'-P energy: -17.738 tors. eta vs tors. theta energy: -38.204 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: 1 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -606.405458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.405458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.048356 (E_RNA) where: Base-Base interactions energy: -439.863 where: short stacking energy: -172.828 Base-Backbone interact. energy: -0.043 local terms energy: -169.609922 where: bonds (distance) C4'-P energy: -28.164 bonds (distance) P-C4' energy: -31.078 flat angles C4'-P-C4' energy: -31.329 flat angles P-C4'-P energy: -26.420 tors. eta vs tors. theta energy: -52.619 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.467 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -598.263135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.263135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.651809 (E_RNA) where: Base-Base interactions energy: -438.223 where: short stacking energy: -171.888 Base-Backbone interact. energy: -0.025 local terms energy: -160.404042 where: bonds (distance) C4'-P energy: -24.039 bonds (distance) P-C4' energy: -30.612 flat angles C4'-P-C4' energy: -32.338 flat angles P-C4'-P energy: -24.560 tors. eta vs tors. theta energy: -48.855 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: 9 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -586.669636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.669636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.786450 (E_RNA) where: Base-Base interactions energy: -429.226 where: short stacking energy: -165.397 Base-Backbone interact. energy: -0.003 local terms energy: -157.557155 where: bonds (distance) C4'-P energy: -31.418 bonds (distance) P-C4' energy: -29.184 flat angles C4'-P-C4' energy: -27.092 flat angles P-C4'-P energy: -19.428 tors. eta vs tors. theta energy: -50.436 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: 4, replica: 7 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -584.968492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.968492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.377531 (E_RNA) where: Base-Base interactions energy: -420.026 where: short stacking energy: -163.304 Base-Backbone interact. energy: -0.003 local terms energy: -165.348699 where: bonds (distance) C4'-P energy: -26.894 bonds (distance) P-C4' energy: -26.849 flat angles C4'-P-C4' energy: -36.861 flat angles P-C4'-P energy: -24.824 tors. eta vs tors. theta energy: -49.921 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: 5, replica: 3 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -527.929855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.929855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.586324 (E_RNA) where: Base-Base interactions energy: -393.162 where: short stacking energy: -145.080 Base-Backbone interact. energy: -0.150 local terms energy: -135.274028 where: bonds (distance) C4'-P energy: -19.043 bonds (distance) P-C4' energy: -23.853 flat angles C4'-P-C4' energy: -28.470 flat angles P-C4'-P energy: -20.948 tors. eta vs tors. theta energy: -42.959 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: 6, replica: 10 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -540.286356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.286356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.871917 (E_RNA) where: Base-Base interactions energy: -402.785 where: short stacking energy: -155.158 Base-Backbone interact. energy: -0.114 local terms energy: -137.972960 where: bonds (distance) C4'-P energy: -21.640 bonds (distance) P-C4' energy: -25.135 flat angles C4'-P-C4' energy: -25.972 flat angles P-C4'-P energy: -22.988 tors. eta vs tors. theta energy: -42.238 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: 7, replica: 6 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -532.493720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.493720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.514744 (E_RNA) where: Base-Base interactions energy: -397.030 where: short stacking energy: -148.769 Base-Backbone interact. energy: 0.218 local terms energy: -136.702672 where: bonds (distance) C4'-P energy: -22.763 bonds (distance) P-C4' energy: -25.479 flat angles C4'-P-C4' energy: -29.019 flat angles P-C4'-P energy: -21.249 tors. eta vs tors. theta energy: -38.193 Dist. restrs. and SS energy: 1.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -501.696827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.696827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.656244 (E_RNA) where: Base-Base interactions energy: -368.215 where: short stacking energy: -130.087 Base-Backbone interact. energy: -0.652 local terms energy: -133.788578 where: bonds (distance) C4'-P energy: -23.282 bonds (distance) P-C4' energy: -29.502 flat angles C4'-P-C4' energy: -24.134 flat angles P-C4'-P energy: -20.453 tors. eta vs tors. theta energy: -36.418 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -527.052864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.052864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.191371 (E_RNA) where: Base-Base interactions energy: -393.884 where: short stacking energy: -142.291 Base-Backbone interact. energy: -0.015 local terms energy: -133.292532 where: bonds (distance) C4'-P energy: -23.100 bonds (distance) P-C4' energy: -25.368 flat angles C4'-P-C4' energy: -23.628 flat angles P-C4'-P energy: -21.659 tors. eta vs tors. theta energy: -39.538 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -500.867550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.867550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.053915 (E_RNA) where: Base-Base interactions energy: -386.715 where: short stacking energy: -140.609 Base-Backbone interact. energy: -0.059 local terms energy: -114.279632 where: bonds (distance) C4'-P energy: -20.008 bonds (distance) P-C4' energy: -26.381 flat angles C4'-P-C4' energy: -21.809 flat angles P-C4'-P energy: -10.812 tors. eta vs tors. theta energy: -35.270 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: 1, replica: 1 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -604.953028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.953028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.065867 (E_RNA) where: Base-Base interactions energy: -437.195 where: short stacking energy: -169.020 Base-Backbone interact. energy: -0.002 local terms energy: -167.912840 where: bonds (distance) C4'-P energy: -27.291 bonds (distance) P-C4' energy: -29.740 flat angles C4'-P-C4' energy: -32.847 flat angles P-C4'-P energy: -25.263 tors. eta vs tors. theta energy: -52.773 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -598.814777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.814777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.873223 (E_RNA) where: Base-Base interactions energy: -441.448 where: short stacking energy: -170.573 Base-Backbone interact. energy: -0.003 local terms energy: -157.422127 where: bonds (distance) C4'-P energy: -24.119 bonds (distance) P-C4' energy: -27.053 flat angles C4'-P-C4' energy: -33.384 flat angles P-C4'-P energy: -23.311 tors. eta vs tors. theta energy: -49.555 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -595.417404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.417404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.891294 (E_RNA) where: Base-Base interactions energy: -428.629 where: short stacking energy: -168.281 Base-Backbone interact. energy: -0.587 local terms energy: -166.675107 where: bonds (distance) C4'-P energy: -28.228 bonds (distance) P-C4' energy: -29.490 flat angles C4'-P-C4' energy: -28.749 flat angles P-C4'-P energy: -30.958 tors. eta vs tors. theta energy: -49.250 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: 4, replica: 7 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -576.669661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.669661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.046853 (E_RNA) where: Base-Base interactions energy: -415.612 where: short stacking energy: -163.251 Base-Backbone interact. energy: -0.003 local terms energy: -161.432294 where: bonds (distance) C4'-P energy: -26.215 bonds (distance) P-C4' energy: -28.554 flat angles C4'-P-C4' energy: -34.237 flat angles P-C4'-P energy: -26.356 tors. eta vs tors. theta energy: -46.070 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: 281 Temperature: 1.100000 Total energy: -535.797782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.797782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.259829 (E_RNA) where: Base-Base interactions energy: -382.290 where: short stacking energy: -147.629 Base-Backbone interact. energy: -0.024 local terms energy: -153.946246 where: bonds (distance) C4'-P energy: -28.833 bonds (distance) P-C4' energy: -30.498 flat angles C4'-P-C4' energy: -28.396 flat angles P-C4'-P energy: -22.940 tors. eta vs tors. theta energy: -43.279 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -539.564885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.564885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.729749 (E_RNA) where: Base-Base interactions energy: -413.674 where: short stacking energy: -152.798 Base-Backbone interact. energy: 3.093 local terms energy: -129.148190 where: bonds (distance) C4'-P energy: -17.481 bonds (distance) P-C4' energy: -23.776 flat angles C4'-P-C4' energy: -26.636 flat angles P-C4'-P energy: -20.400 tors. eta vs tors. theta energy: -40.856 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: 6 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -543.502280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.502280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.275629 (E_RNA) where: Base-Base interactions energy: -414.577 where: short stacking energy: -153.537 Base-Backbone interact. energy: -1.156 local terms energy: -128.541774 where: bonds (distance) C4'-P energy: -18.773 bonds (distance) P-C4' energy: -23.303 flat angles C4'-P-C4' energy: -28.584 flat angles P-C4'-P energy: -18.551 tors. eta vs tors. theta energy: -39.330 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -525.639611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.639611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.423457 (E_RNA) where: Base-Base interactions energy: -392.723 where: short stacking energy: -150.860 Base-Backbone interact. energy: 1.826 local terms energy: -135.526500 where: bonds (distance) C4'-P energy: -18.913 bonds (distance) P-C4' energy: -31.243 flat angles C4'-P-C4' energy: -24.361 flat angles P-C4'-P energy: -20.432 tors. eta vs tors. theta energy: -40.577 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -483.488486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.488486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.378619 (E_RNA) where: Base-Base interactions energy: -353.602 where: short stacking energy: -129.357 Base-Backbone interact. energy: 5.275 local terms energy: -136.051689 where: bonds (distance) C4'-P energy: -23.591 bonds (distance) P-C4' energy: -30.115 flat angles C4'-P-C4' energy: -30.323 flat angles P-C4'-P energy: -16.470 tors. eta vs tors. theta energy: -35.553 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -494.042720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.042720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.067703 (E_RNA) where: Base-Base interactions energy: -384.411 where: short stacking energy: -145.017 Base-Backbone interact. energy: 4.873 local terms energy: -115.529582 where: bonds (distance) C4'-P energy: -20.456 bonds (distance) P-C4' energy: -19.333 flat angles C4'-P-C4' energy: -16.828 flat angles P-C4'-P energy: -17.387 tors. eta vs tors. theta energy: -41.527 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: 282 Temperature: 0.900000 Total energy: -600.915715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.915715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.046646 (E_RNA) where: Base-Base interactions energy: -435.239 where: short stacking energy: -168.285 Base-Backbone interact. energy: -0.012 local terms energy: -165.796303 where: bonds (distance) C4'-P energy: -30.714 bonds (distance) P-C4' energy: -23.638 flat angles C4'-P-C4' energy: -31.408 flat angles P-C4'-P energy: -28.040 tors. eta vs tors. theta energy: -51.996 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -605.197908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.197908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.246893 (E_RNA) where: Base-Base interactions energy: -443.543 where: short stacking energy: -172.008 Base-Backbone interact. energy: -0.003 local terms energy: -161.722692 where: bonds (distance) C4'-P energy: -30.773 bonds (distance) P-C4' energy: -26.134 flat angles C4'-P-C4' energy: -28.627 flat angles P-C4'-P energy: -25.312 tors. eta vs tors. theta energy: -50.877 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -611.093681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.093681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.407133 (E_RNA) where: Base-Base interactions energy: -439.470 where: short stacking energy: -168.895 Base-Backbone interact. energy: -0.000 local terms energy: -171.936916 where: bonds (distance) C4'-P energy: -29.331 bonds (distance) P-C4' energy: -30.309 flat angles C4'-P-C4' energy: -35.988 flat angles P-C4'-P energy: -26.298 tors. eta vs tors. theta energy: -50.011 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: 7 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -585.807265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.807265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.213887 (E_RNA) where: Base-Base interactions energy: -427.553 where: short stacking energy: -169.464 Base-Backbone interact. energy: 1.142 local terms energy: -159.803219 where: bonds (distance) C4'-P energy: -26.082 bonds (distance) P-C4' energy: -29.317 flat angles C4'-P-C4' energy: -32.980 flat angles P-C4'-P energy: -23.818 tors. eta vs tors. theta energy: -47.606 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -557.019935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.019935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.644490 (E_RNA) where: Base-Base interactions energy: -418.558 where: short stacking energy: -160.267 Base-Backbone interact. energy: -0.072 local terms energy: -139.014142 where: bonds (distance) C4'-P energy: -22.535 bonds (distance) P-C4' energy: -25.143 flat angles C4'-P-C4' energy: -31.428 flat angles P-C4'-P energy: -17.834 tors. eta vs tors. theta energy: -42.076 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: 6, replica: 3 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -534.846360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.846360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.037780 (E_RNA) where: Base-Base interactions energy: -397.099 where: short stacking energy: -146.376 Base-Backbone interact. energy: -0.807 local terms energy: -137.306558 where: bonds (distance) C4'-P energy: -24.976 bonds (distance) P-C4' energy: -23.187 flat angles C4'-P-C4' energy: -27.344 flat angles P-C4'-P energy: -22.124 tors. eta vs tors. theta energy: -39.675 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -527.103363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.103363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.740877 (E_RNA) where: Base-Base interactions energy: -394.634 where: short stacking energy: -141.544 Base-Backbone interact. energy: 0.787 local terms energy: -133.894172 where: bonds (distance) C4'-P energy: -23.588 bonds (distance) P-C4' energy: -26.468 flat angles C4'-P-C4' energy: -30.250 flat angles P-C4'-P energy: -13.636 tors. eta vs tors. theta energy: -39.952 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: 6 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -526.329498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.329498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.016570 (E_RNA) where: Base-Base interactions energy: -392.363 where: short stacking energy: -151.593 Base-Backbone interact. energy: 0.693 local terms energy: -138.345902 where: bonds (distance) C4'-P energy: -20.264 bonds (distance) P-C4' energy: -27.216 flat angles C4'-P-C4' energy: -28.675 flat angles P-C4'-P energy: -20.079 tors. eta vs tors. theta energy: -42.113 Dist. restrs. and SS energy: 3.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -501.239464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.239464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.684224 (E_RNA) where: Base-Base interactions energy: -371.832 where: short stacking energy: -138.375 Base-Backbone interact. energy: 3.504 local terms energy: -133.795380 where: bonds (distance) C4'-P energy: -21.622 bonds (distance) P-C4' energy: -28.479 flat angles C4'-P-C4' energy: -26.259 flat angles P-C4'-P energy: -16.245 tors. eta vs tors. theta energy: -41.191 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.439 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -479.008212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.008212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.788765 (E_RNA) where: Base-Base interactions energy: -359.450 where: short stacking energy: -135.470 Base-Backbone interact. energy: -0.141 local terms energy: -120.197518 where: bonds (distance) C4'-P energy: -25.466 bonds (distance) P-C4' energy: -18.824 flat angles C4'-P-C4' energy: -21.362 flat angles P-C4'-P energy: -19.626 tors. eta vs tors. theta energy: -34.920 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: 1, replica: 9 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -610.343557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.343557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.425505 (E_RNA) where: Base-Base interactions energy: -440.861 where: short stacking energy: -168.380 Base-Backbone interact. energy: -0.041 local terms energy: -169.523592 where: bonds (distance) C4'-P energy: -28.615 bonds (distance) P-C4' energy: -29.061 flat angles C4'-P-C4' energy: -33.421 flat angles P-C4'-P energy: -28.007 tors. eta vs tors. theta energy: -50.419 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -600.500373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.500373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.805563 (E_RNA) where: Base-Base interactions energy: -438.902 where: short stacking energy: -169.987 Base-Backbone interact. energy: -0.010 local terms energy: -161.977725 where: bonds (distance) C4'-P energy: -24.414 bonds (distance) P-C4' energy: -30.181 flat angles C4'-P-C4' energy: -34.400 flat angles P-C4'-P energy: -22.346 tors. eta vs tors. theta energy: -50.636 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -591.771123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.771123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.721145 (E_RNA) where: Base-Base interactions energy: -432.037 where: short stacking energy: -169.553 Base-Backbone interact. energy: -0.000 local terms energy: -161.237788 where: bonds (distance) C4'-P energy: -26.225 bonds (distance) P-C4' energy: -26.333 flat angles C4'-P-C4' energy: -35.654 flat angles P-C4'-P energy: -23.634 tors. eta vs tors. theta energy: -49.392 Dist. restrs. and SS energy: 0.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.554 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -590.734420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.734420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.219771 (E_RNA) where: Base-Base interactions energy: -429.747 where: short stacking energy: -163.992 Base-Backbone interact. energy: -0.000 local terms energy: -165.439526 where: bonds (distance) C4'-P energy: -27.133 bonds (distance) P-C4' energy: -28.872 flat angles C4'-P-C4' energy: -34.174 flat angles P-C4'-P energy: -25.526 tors. eta vs tors. theta energy: -49.735 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.968 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -551.363829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.363829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.123261 (E_RNA) where: Base-Base interactions energy: -401.195 where: short stacking energy: -151.980 Base-Backbone interact. energy: -0.330 local terms energy: -150.598467 where: bonds (distance) C4'-P energy: -27.420 bonds (distance) P-C4' energy: -34.251 flat angles C4'-P-C4' energy: -25.295 flat angles P-C4'-P energy: -21.805 tors. eta vs tors. theta energy: -41.829 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: 6, replica: 4 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -528.152838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.152838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.459390 (E_RNA) where: Base-Base interactions energy: -397.327 where: short stacking energy: -147.494 Base-Backbone interact. energy: -0.167 local terms energy: -131.964810 where: bonds (distance) C4'-P energy: -19.966 bonds (distance) P-C4' energy: -21.758 flat angles C4'-P-C4' energy: -29.563 flat angles P-C4'-P energy: -18.032 tors. eta vs tors. theta energy: -42.647 Dist. restrs. and SS energy: 1.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -539.389553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.389553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.694375 (E_RNA) where: Base-Base interactions energy: -403.393 where: short stacking energy: -146.435 Base-Backbone interact. energy: -0.093 local terms energy: -136.208346 where: bonds (distance) C4'-P energy: -24.710 bonds (distance) P-C4' energy: -23.986 flat angles C4'-P-C4' energy: -26.799 flat angles P-C4'-P energy: -19.932 tors. eta vs tors. theta energy: -40.781 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: 8 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -506.792924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.792924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.332104 (E_RNA) where: Base-Base interactions energy: -389.252 where: short stacking energy: -148.589 Base-Backbone interact. energy: 6.752 local terms energy: -125.984378 where: bonds (distance) C4'-P energy: -21.123 bonds (distance) P-C4' energy: -20.068 flat angles C4'-P-C4' energy: -21.300 flat angles P-C4'-P energy: -21.741 tors. eta vs tors. theta energy: -41.753 Dist. restrs. and SS energy: 1.539 (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: 6 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -517.620083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.620083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.451887 (E_RNA) where: Base-Base interactions energy: -391.363 where: short stacking energy: -140.807 Base-Backbone interact. energy: 1.254 local terms energy: -128.343044 where: bonds (distance) C4'-P energy: -21.669 bonds (distance) P-C4' energy: -20.523 flat angles C4'-P-C4' energy: -26.743 flat angles P-C4'-P energy: -19.286 tors. eta vs tors. theta energy: -40.121 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -480.341414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.341414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.097801 (E_RNA) where: Base-Base interactions energy: -358.635 where: short stacking energy: -137.352 Base-Backbone interact. energy: 4.044 local terms energy: -127.506226 where: bonds (distance) C4'-P energy: -18.723 bonds (distance) P-C4' energy: -29.724 flat angles C4'-P-C4' energy: -25.893 flat angles P-C4'-P energy: -16.539 tors. eta vs tors. theta energy: -36.627 Dist. restrs. and SS energy: 1.756 (S_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: 284 Temperature: 0.900000 Total energy: -597.286396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.286396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.404307 (E_RNA) where: Base-Base interactions energy: -435.582 where: short stacking energy: -171.395 Base-Backbone interact. energy: -0.002 local terms energy: -163.146250 where: bonds (distance) C4'-P energy: -28.728 bonds (distance) P-C4' energy: -28.621 flat angles C4'-P-C4' energy: -33.648 flat angles P-C4'-P energy: -23.725 tors. eta vs tors. theta energy: -48.425 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.325 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -596.827723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.827723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.030508 (E_RNA) where: Base-Base interactions energy: -435.890 where: short stacking energy: -168.504 Base-Backbone interact. energy: -0.015 local terms energy: -161.124967 where: bonds (distance) C4'-P energy: -26.994 bonds (distance) P-C4' energy: -26.685 flat angles C4'-P-C4' energy: -31.017 flat angles P-C4'-P energy: -25.683 tors. eta vs tors. theta energy: -50.746 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -595.885312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.885312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.891767 (E_RNA) where: Base-Base interactions energy: -432.439 where: short stacking energy: -170.775 Base-Backbone interact. energy: -0.238 local terms energy: -164.752623 where: bonds (distance) C4'-P energy: -26.466 bonds (distance) P-C4' energy: -29.824 flat angles C4'-P-C4' energy: -30.050 flat angles P-C4'-P energy: -28.613 tors. eta vs tors. theta energy: -49.798 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.538 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -587.978832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.978832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.048660 (E_RNA) where: Base-Base interactions energy: -439.760 where: short stacking energy: -163.742 Base-Backbone interact. energy: -0.001 local terms energy: -148.553389 where: bonds (distance) C4'-P energy: -17.694 bonds (distance) P-C4' energy: -26.252 flat angles C4'-P-C4' energy: -31.224 flat angles P-C4'-P energy: -24.192 tors. eta vs tors. theta energy: -49.192 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.265 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -543.174174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.174174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.438711 (E_RNA) where: Base-Base interactions energy: -402.160 where: short stacking energy: -147.587 Base-Backbone interact. energy: -0.338 local terms energy: -140.940198 where: bonds (distance) C4'-P energy: -22.861 bonds (distance) P-C4' energy: -27.245 flat angles C4'-P-C4' energy: -30.332 flat angles P-C4'-P energy: -19.010 tors. eta vs tors. theta energy: -41.492 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -530.681886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.681886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.331722 (E_RNA) where: Base-Base interactions energy: -385.644 where: short stacking energy: -146.569 Base-Backbone interact. energy: -0.806 local terms energy: -144.881256 where: bonds (distance) C4'-P energy: -29.697 bonds (distance) P-C4' energy: -28.337 flat angles C4'-P-C4' energy: -26.822 flat angles P-C4'-P energy: -17.320 tors. eta vs tors. theta energy: -42.704 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: 8 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -516.489854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.489854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.174857 (E_RNA) where: Base-Base interactions energy: -390.635 where: short stacking energy: -146.463 Base-Backbone interact. energy: 0.989 local terms energy: -127.528439 where: bonds (distance) C4'-P energy: -26.965 bonds (distance) P-C4' energy: -15.707 flat angles C4'-P-C4' energy: -28.128 flat angles P-C4'-P energy: -18.837 tors. eta vs tors. theta energy: -37.890 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -494.239288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.239288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.890228 (E_RNA) where: Base-Base interactions energy: -368.287 where: short stacking energy: -134.764 Base-Backbone interact. energy: 1.747 local terms energy: -132.350238 where: bonds (distance) C4'-P energy: -26.434 bonds (distance) P-C4' energy: -20.332 flat angles C4'-P-C4' energy: -27.966 flat angles P-C4'-P energy: -19.180 tors. eta vs tors. theta energy: -38.438 Dist. restrs. and SS energy: 4.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -518.639708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.639708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.233981 (E_RNA) where: Base-Base interactions energy: -392.785 where: short stacking energy: -150.824 Base-Backbone interact. energy: -0.426 local terms energy: -126.023492 where: bonds (distance) C4'-P energy: -20.003 bonds (distance) P-C4' energy: -23.716 flat angles C4'-P-C4' energy: -27.505 flat angles P-C4'-P energy: -16.618 tors. eta vs tors. theta energy: -38.182 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -480.594467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.594467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.690292 (E_RNA) where: Base-Base interactions energy: -348.770 where: short stacking energy: -131.022 Base-Backbone interact. energy: -0.107 local terms energy: -133.813588 where: bonds (distance) C4'-P energy: -26.618 bonds (distance) P-C4' energy: -27.222 flat angles C4'-P-C4' energy: -24.697 flat angles P-C4'-P energy: -17.709 tors. eta vs tors. theta energy: -37.568 Dist. restrs. and SS energy: 2.096 (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: 1 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -607.312598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.312598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.490991 (E_RNA) where: Base-Base interactions energy: -447.048 where: short stacking energy: -172.020 Base-Backbone interact. energy: -0.240 local terms energy: -160.650297 where: bonds (distance) C4'-P energy: -24.883 bonds (distance) P-C4' energy: -30.113 flat angles C4'-P-C4' energy: -32.312 flat angles P-C4'-P energy: -25.416 tors. eta vs tors. theta energy: -47.926 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.447 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -596.610683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.610683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.666555 (E_RNA) where: Base-Base interactions energy: -435.775 where: short stacking energy: -169.031 Base-Backbone interact. energy: -0.001 local terms energy: -160.889784 where: bonds (distance) C4'-P energy: -29.948 bonds (distance) P-C4' energy: -29.604 flat angles C4'-P-C4' energy: -31.837 flat angles P-C4'-P energy: -20.389 tors. eta vs tors. theta energy: -49.112 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: 9 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -585.708915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.708915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.859118 (E_RNA) where: Base-Base interactions energy: -431.929 where: short stacking energy: -164.536 Base-Backbone interact. energy: -0.002 local terms energy: -153.928236 where: bonds (distance) C4'-P energy: -24.303 bonds (distance) P-C4' energy: -22.381 flat angles C4'-P-C4' energy: -32.177 flat angles P-C4'-P energy: -23.579 tors. eta vs tors. theta energy: -51.488 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: 4, replica: 5 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -588.088911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.088911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.393015 (E_RNA) where: Base-Base interactions energy: -437.715 where: short stacking energy: -163.369 Base-Backbone interact. energy: -0.002 local terms energy: -150.676622 where: bonds (distance) C4'-P energy: -25.846 bonds (distance) P-C4' energy: -19.817 flat angles C4'-P-C4' energy: -31.290 flat angles P-C4'-P energy: -25.345 tors. eta vs tors. theta energy: -48.379 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: 5, replica: 10 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -545.213124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.213124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.772227 (E_RNA) where: Base-Base interactions energy: -414.358 where: short stacking energy: -157.220 Base-Backbone interact. energy: -0.757 local terms energy: -130.657129 where: bonds (distance) C4'-P energy: -18.172 bonds (distance) P-C4' energy: -20.900 flat angles C4'-P-C4' energy: -31.439 flat angles P-C4'-P energy: -19.971 tors. eta vs tors. theta energy: -40.174 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -522.787680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.787680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.340261 (E_RNA) where: Base-Base interactions energy: -387.793 where: short stacking energy: -148.185 Base-Backbone interact. energy: 1.993 local terms energy: -137.540254 where: bonds (distance) C4'-P energy: -29.393 bonds (distance) P-C4' energy: -21.205 flat angles C4'-P-C4' energy: -30.583 flat angles P-C4'-P energy: -20.183 tors. eta vs tors. theta energy: -36.176 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: 7, replica: 4 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -513.950995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.950995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.642848 (E_RNA) where: Base-Base interactions energy: -377.324 where: short stacking energy: -134.352 Base-Backbone interact. energy: -0.032 local terms energy: -137.286775 where: bonds (distance) C4'-P energy: -28.859 bonds (distance) P-C4' energy: -19.386 flat angles C4'-P-C4' energy: -30.701 flat angles P-C4'-P energy: -20.519 tors. eta vs tors. theta energy: -37.821 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -522.580097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.580097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.708998 (E_RNA) where: Base-Base interactions energy: -386.910 where: short stacking energy: -144.301 Base-Backbone interact. energy: 0.404 local terms energy: -136.202909 where: bonds (distance) C4'-P energy: -18.664 bonds (distance) P-C4' energy: -27.445 flat angles C4'-P-C4' energy: -32.461 flat angles P-C4'-P energy: -19.496 tors. eta vs tors. theta energy: -38.137 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -486.299229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.299229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.529945 (E_RNA) where: Base-Base interactions energy: -370.664 where: short stacking energy: -137.325 Base-Backbone interact. energy: -0.192 local terms energy: -117.967805 where: bonds (distance) C4'-P energy: -20.277 bonds (distance) P-C4' energy: -23.440 flat angles C4'-P-C4' energy: -24.834 flat angles P-C4'-P energy: -11.573 tors. eta vs tors. theta energy: -37.843 Dist. restrs. and SS energy: 1.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.294 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -466.703395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.703395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.040012 (E_RNA) where: Base-Base interactions energy: -350.096 where: short stacking energy: -130.349 Base-Backbone interact. energy: -0.054 local terms energy: -118.889298 where: bonds (distance) C4'-P energy: -16.167 bonds (distance) P-C4' energy: -27.250 flat angles C4'-P-C4' energy: -25.638 flat angles P-C4'-P energy: -10.475 tors. eta vs tors. theta energy: -39.359 Dist. restrs. and SS energy: 2.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -598.612023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.612023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.258751 (E_RNA) where: Base-Base interactions energy: -437.624 where: short stacking energy: -167.526 Base-Backbone interact. energy: -0.001 local terms energy: -161.633772 where: bonds (distance) C4'-P energy: -29.973 bonds (distance) P-C4' energy: -29.676 flat angles C4'-P-C4' energy: -28.948 flat angles P-C4'-P energy: -25.273 tors. eta vs tors. theta energy: -47.763 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -600.607531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.607531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.881457 (E_RNA) where: Base-Base interactions energy: -438.746 where: short stacking energy: -167.179 Base-Backbone interact. energy: -0.282 local terms energy: -161.854088 where: bonds (distance) C4'-P energy: -29.433 bonds (distance) P-C4' energy: -27.325 flat angles C4'-P-C4' energy: -34.066 flat angles P-C4'-P energy: -21.394 tors. eta vs tors. theta energy: -49.636 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: 5 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -593.252139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.252139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.786995 (E_RNA) where: Base-Base interactions energy: -432.038 where: short stacking energy: -168.893 Base-Backbone interact. energy: -0.047 local terms energy: -161.918797 where: bonds (distance) C4'-P energy: -24.248 bonds (distance) P-C4' energy: -28.115 flat angles C4'-P-C4' energy: -36.052 flat angles P-C4'-P energy: -23.228 tors. eta vs tors. theta energy: -50.276 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -586.684408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.684408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.102765 (E_RNA) where: Base-Base interactions energy: -435.946 where: short stacking energy: -164.258 Base-Backbone interact. energy: -0.047 local terms energy: -151.110293 where: bonds (distance) C4'-P energy: -26.931 bonds (distance) P-C4' energy: -25.917 flat angles C4'-P-C4' energy: -26.852 flat angles P-C4'-P energy: -22.429 tors. eta vs tors. theta energy: -48.982 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -541.733607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.733607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.066168 (E_RNA) where: Base-Base interactions energy: -395.380 where: short stacking energy: -149.550 Base-Backbone interact. energy: 3.019 local terms energy: -149.705998 where: bonds (distance) C4'-P energy: -26.290 bonds (distance) P-C4' energy: -32.694 flat angles C4'-P-C4' energy: -29.728 flat angles P-C4'-P energy: -22.271 tors. eta vs tors. theta energy: -38.724 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -541.098953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.098953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.208543 (E_RNA) where: Base-Base interactions energy: -401.228 where: short stacking energy: -151.573 Base-Backbone interact. energy: 1.907 local terms energy: -141.887054 where: bonds (distance) C4'-P energy: -23.312 bonds (distance) P-C4' energy: -24.265 flat angles C4'-P-C4' energy: -31.290 flat angles P-C4'-P energy: -19.651 tors. eta vs tors. theta energy: -43.369 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: 6 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -541.238415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.238415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.777790 (E_RNA) where: Base-Base interactions energy: -406.703 where: short stacking energy: -147.852 Base-Backbone interact. energy: 3.439 local terms energy: -138.514042 where: bonds (distance) C4'-P energy: -19.673 bonds (distance) P-C4' energy: -25.186 flat angles C4'-P-C4' energy: -28.701 flat angles P-C4'-P energy: -21.984 tors. eta vs tors. theta energy: -42.970 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -524.059840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.059840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.323306 (E_RNA) where: Base-Base interactions energy: -403.159 where: short stacking energy: -146.877 Base-Backbone interact. energy: 1.298 local terms energy: -122.461708 where: bonds (distance) C4'-P energy: -20.514 bonds (distance) P-C4' energy: -24.315 flat angles C4'-P-C4' energy: -15.709 flat angles P-C4'-P energy: -20.532 tors. eta vs tors. theta energy: -41.392 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: 3 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -486.679500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.679500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.728516 (E_RNA) where: Base-Base interactions energy: -363.409 where: short stacking energy: -137.528 Base-Backbone interact. energy: -0.098 local terms energy: -128.222134 where: bonds (distance) C4'-P energy: -23.686 bonds (distance) P-C4' energy: -25.494 flat angles C4'-P-C4' energy: -29.478 flat angles P-C4'-P energy: -12.460 tors. eta vs tors. theta energy: -37.104 Dist. restrs. and SS energy: 5.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -495.891234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.891234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.179371 (E_RNA) where: Base-Base interactions energy: -365.260 where: short stacking energy: -137.965 Base-Backbone interact. energy: 0.017 local terms energy: -131.937320 where: bonds (distance) C4'-P energy: -26.618 bonds (distance) P-C4' energy: -22.020 flat angles C4'-P-C4' energy: -29.508 flat angles P-C4'-P energy: -14.941 tors. eta vs tors. theta energy: -38.850 Dist. restrs. and SS energy: 1.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -602.711346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.711346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.987975 (E_RNA) where: Base-Base interactions energy: -434.968 where: short stacking energy: -171.100 Base-Backbone interact. energy: -0.158 local terms energy: -168.282080 where: bonds (distance) C4'-P energy: -24.781 bonds (distance) P-C4' energy: -33.429 flat angles C4'-P-C4' energy: -34.001 flat angles P-C4'-P energy: -23.924 tors. eta vs tors. theta energy: -52.147 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.421 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -606.894858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.894858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.098383 (E_RNA) where: Base-Base interactions energy: -442.536 where: short stacking energy: -169.938 Base-Backbone interact. energy: -0.289 local terms energy: -164.273602 where: bonds (distance) C4'-P energy: -24.669 bonds (distance) P-C4' energy: -29.233 flat angles C4'-P-C4' energy: -35.656 flat angles P-C4'-P energy: -22.796 tors. eta vs tors. theta energy: -51.920 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -592.307750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.307750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.834856 (E_RNA) where: Base-Base interactions energy: -428.199 where: short stacking energy: -160.643 Base-Backbone interact. energy: -0.002 local terms energy: -164.634623 where: bonds (distance) C4'-P energy: -30.371 bonds (distance) P-C4' energy: -27.796 flat angles C4'-P-C4' energy: -32.640 flat angles P-C4'-P energy: -21.754 tors. eta vs tors. theta energy: -52.074 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -541.729654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.729654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.206896 (E_RNA) where: Base-Base interactions energy: -398.866 where: short stacking energy: -149.021 Base-Backbone interact. energy: 3.069 local terms energy: -146.409746 where: bonds (distance) C4'-P energy: -27.066 bonds (distance) P-C4' energy: -26.367 flat angles C4'-P-C4' energy: -32.298 flat angles P-C4'-P energy: -21.852 tors. eta vs tors. theta energy: -38.827 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -581.945148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.945148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.344234 (E_RNA) where: Base-Base interactions energy: -425.701 where: short stacking energy: -163.214 Base-Backbone interact. energy: -0.162 local terms energy: -156.480828 where: bonds (distance) C4'-P energy: -25.027 bonds (distance) P-C4' energy: -31.030 flat angles C4'-P-C4' energy: -32.071 flat angles P-C4'-P energy: -20.211 tors. eta vs tors. theta energy: -48.141 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -539.838354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.838354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.658614 (E_RNA) where: Base-Base interactions energy: -392.168 where: short stacking energy: -144.286 Base-Backbone interact. energy: -1.452 local terms energy: -147.038683 where: bonds (distance) C4'-P energy: -28.168 bonds (distance) P-C4' energy: -32.318 flat angles C4'-P-C4' energy: -28.047 flat angles P-C4'-P energy: -17.189 tors. eta vs tors. theta energy: -41.316 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -539.105149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.105149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.638511 (E_RNA) where: Base-Base interactions energy: -393.790 where: short stacking energy: -152.006 Base-Backbone interact. energy: -0.401 local terms energy: -145.464755 where: bonds (distance) C4'-P energy: -22.851 bonds (distance) P-C4' energy: -30.637 flat angles C4'-P-C4' energy: -28.222 flat angles P-C4'-P energy: -24.489 tors. eta vs tors. theta energy: -39.266 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -522.962691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.962691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.520371 (E_RNA) where: Base-Base interactions energy: -399.857 where: short stacking energy: -145.943 Base-Backbone interact. energy: -0.729 local terms energy: -122.934302 where: bonds (distance) C4'-P energy: -21.707 bonds (distance) P-C4' energy: -20.318 flat angles C4'-P-C4' energy: -23.513 flat angles P-C4'-P energy: -14.240 tors. eta vs tors. theta energy: -43.156 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -484.908886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.908886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.283658 (E_RNA) where: Base-Base interactions energy: -369.358 where: short stacking energy: -128.383 Base-Backbone interact. energy: -0.009 local terms energy: -116.154721 where: bonds (distance) C4'-P energy: -14.369 bonds (distance) P-C4' energy: -21.298 flat angles C4'-P-C4' energy: -27.116 flat angles P-C4'-P energy: -18.129 tors. eta vs tors. theta energy: -35.243 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.238 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -483.939470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.939470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.629422 (E_RNA) where: Base-Base interactions energy: -373.553 where: short stacking energy: -136.428 Base-Backbone interact. energy: 0.327 local terms energy: -114.402896 where: bonds (distance) C4'-P energy: -20.579 bonds (distance) P-C4' energy: -18.389 flat angles C4'-P-C4' energy: -21.338 flat angles P-C4'-P energy: -17.001 tors. eta vs tors. theta energy: -37.096 Dist. restrs. and SS energy: 3.690 (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: 5 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -610.855266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.855266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.002129 (E_RNA) where: Base-Base interactions energy: -446.838 where: short stacking energy: -170.434 Base-Backbone interact. energy: -0.238 local terms energy: -163.985595 where: bonds (distance) C4'-P energy: -31.175 bonds (distance) P-C4' energy: -18.699 flat angles C4'-P-C4' energy: -36.292 flat angles P-C4'-P energy: -29.481 tors. eta vs tors. theta energy: -48.338 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -596.778872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.778872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.558657 (E_RNA) where: Base-Base interactions energy: -427.482 where: short stacking energy: -166.247 Base-Backbone interact. energy: -0.123 local terms energy: -169.953657 where: bonds (distance) C4'-P energy: -31.655 bonds (distance) P-C4' energy: -32.742 flat angles C4'-P-C4' energy: -31.394 flat angles P-C4'-P energy: -25.983 tors. eta vs tors. theta energy: -48.181 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: 3, replica: 7 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -591.652109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.652109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.862943 (E_RNA) where: Base-Base interactions energy: -432.779 where: short stacking energy: -168.701 Base-Backbone interact. energy: -0.238 local terms energy: -159.788225 where: bonds (distance) C4'-P energy: -23.064 bonds (distance) P-C4' energy: -29.171 flat angles C4'-P-C4' energy: -32.987 flat angles P-C4'-P energy: -25.508 tors. eta vs tors. theta energy: -49.058 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.943 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -543.061946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.061946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.629309 (E_RNA) where: Base-Base interactions energy: -394.708 where: short stacking energy: -149.051 Base-Backbone interact. energy: -0.481 local terms energy: -148.440516 where: bonds (distance) C4'-P energy: -25.464 bonds (distance) P-C4' energy: -27.445 flat angles C4'-P-C4' energy: -34.337 flat angles P-C4'-P energy: -22.235 tors. eta vs tors. theta energy: -38.960 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: 5, replica: 9 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -583.435548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.435548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.006605 (E_RNA) where: Base-Base interactions energy: -428.312 where: short stacking energy: -170.215 Base-Backbone interact. energy: -0.000 local terms energy: -155.694640 where: bonds (distance) C4'-P energy: -26.066 bonds (distance) P-C4' energy: -26.729 flat angles C4'-P-C4' energy: -32.558 flat angles P-C4'-P energy: -20.231 tors. eta vs tors. theta energy: -50.109 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -537.976233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.976233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.891371 (E_RNA) where: Base-Base interactions energy: -403.608 where: short stacking energy: -149.601 Base-Backbone interact. energy: -0.118 local terms energy: -135.165889 where: bonds (distance) C4'-P energy: -18.526 bonds (distance) P-C4' energy: -22.090 flat angles C4'-P-C4' energy: -30.713 flat angles P-C4'-P energy: -24.429 tors. eta vs tors. theta energy: -39.408 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -526.008626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.008626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.587804 (E_RNA) where: Base-Base interactions energy: -390.767 where: short stacking energy: -146.164 Base-Backbone interact. energy: -0.007 local terms energy: -135.814129 where: bonds (distance) C4'-P energy: -20.765 bonds (distance) P-C4' energy: -20.518 flat angles C4'-P-C4' energy: -30.442 flat angles P-C4'-P energy: -22.032 tors. eta vs tors. theta energy: -42.057 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -521.178780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.178780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.509256 (E_RNA) where: Base-Base interactions energy: -383.164 where: short stacking energy: -147.874 Base-Backbone interact. energy: 0.789 local terms energy: -140.134647 where: bonds (distance) C4'-P energy: -26.691 bonds (distance) P-C4' energy: -25.526 flat angles C4'-P-C4' energy: -29.273 flat angles P-C4'-P energy: -14.632 tors. eta vs tors. theta energy: -44.012 Dist. restrs. and SS energy: 1.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -517.574184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.574184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.994711 (E_RNA) where: Base-Base interactions energy: -372.036 where: short stacking energy: -141.572 Base-Backbone interact. energy: 0.280 local terms energy: -151.238800 where: bonds (distance) C4'-P energy: -25.462 bonds (distance) P-C4' energy: -31.271 flat angles C4'-P-C4' energy: -30.866 flat angles P-C4'-P energy: -22.663 tors. eta vs tors. theta energy: -40.977 Dist. restrs. and SS energy: 5.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -483.339970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.339970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.000752 (E_RNA) where: Base-Base interactions energy: -369.924 where: short stacking energy: -139.065 Base-Backbone interact. energy: -0.958 local terms energy: -115.118496 where: bonds (distance) C4'-P energy: -19.081 bonds (distance) P-C4' energy: -17.751 flat angles C4'-P-C4' energy: -26.657 flat angles P-C4'-P energy: -14.596 tors. eta vs tors. theta energy: -37.034 Dist. restrs. and SS energy: 2.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -609.442595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.442595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.497336 (E_RNA) where: Base-Base interactions energy: -450.429 where: short stacking energy: -172.224 Base-Backbone interact. energy: -0.041 local terms energy: -159.027376 where: bonds (distance) C4'-P energy: -21.174 bonds (distance) P-C4' energy: -29.744 flat angles C4'-P-C4' energy: -32.955 flat angles P-C4'-P energy: -23.975 tors. eta vs tors. theta energy: -51.180 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: 7 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -598.512821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.512821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.790704 (E_RNA) where: Base-Base interactions energy: -434.854 where: short stacking energy: -172.086 Base-Backbone interact. energy: -0.123 local terms energy: -164.879539 where: bonds (distance) C4'-P energy: -31.439 bonds (distance) P-C4' energy: -27.065 flat angles C4'-P-C4' energy: -30.413 flat angles P-C4'-P energy: -24.426 tors. eta vs tors. theta energy: -51.536 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.066 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -587.238454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.238454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.879250 (E_RNA) where: Base-Base interactions energy: -433.484 where: short stacking energy: -168.402 Base-Backbone interact. energy: -0.003 local terms energy: -154.392770 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -18.548 flat angles C4'-P-C4' energy: -33.642 flat angles P-C4'-P energy: -23.252 tors. eta vs tors. theta energy: -51.934 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -583.215864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.215864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.765027 (E_RNA) where: Base-Base interactions energy: -425.518 where: short stacking energy: -167.427 Base-Backbone interact. energy: -0.004 local terms energy: -158.243553 where: bonds (distance) C4'-P energy: -25.478 bonds (distance) P-C4' energy: -31.013 flat angles C4'-P-C4' energy: -28.333 flat angles P-C4'-P energy: -24.242 tors. eta vs tors. theta energy: -49.177 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -531.202485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.202485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.797823 (E_RNA) where: Base-Base interactions energy: -396.998 where: short stacking energy: -148.023 Base-Backbone interact. energy: 0.843 local terms energy: -139.935792 where: bonds (distance) C4'-P energy: -30.668 bonds (distance) P-C4' energy: -25.288 flat angles C4'-P-C4' energy: -22.146 flat angles P-C4'-P energy: -22.415 tors. eta vs tors. theta energy: -39.419 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.293 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -542.099202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.099202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.612127 (E_RNA) where: Base-Base interactions energy: -410.456 where: short stacking energy: -150.065 Base-Backbone interact. energy: -0.011 local terms energy: -132.144897 where: bonds (distance) C4'-P energy: -24.367 bonds (distance) P-C4' energy: -24.420 flat angles C4'-P-C4' energy: -26.723 flat angles P-C4'-P energy: -14.219 tors. eta vs tors. theta energy: -42.416 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: 6 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -535.530928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.530928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.075875 (E_RNA) where: Base-Base interactions energy: -405.914 where: short stacking energy: -151.990 Base-Backbone interact. energy: 0.406 local terms energy: -130.567704 where: bonds (distance) C4'-P energy: -14.855 bonds (distance) P-C4' energy: -24.771 flat angles C4'-P-C4' energy: -29.936 flat angles P-C4'-P energy: -21.497 tors. eta vs tors. theta energy: -39.509 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: 2 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -507.037881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.037881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.764606 (E_RNA) where: Base-Base interactions energy: -377.755 where: short stacking energy: -142.044 Base-Backbone interact. energy: 0.399 local terms energy: -130.408506 where: bonds (distance) C4'-P energy: -23.851 bonds (distance) P-C4' energy: -22.682 flat angles C4'-P-C4' energy: -23.630 flat angles P-C4'-P energy: -20.695 tors. eta vs tors. theta energy: -39.551 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -524.926289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.926289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.193192 (E_RNA) where: Base-Base interactions energy: -398.474 where: short stacking energy: -145.475 Base-Backbone interact. energy: -0.242 local terms energy: -126.477100 where: bonds (distance) C4'-P energy: -23.804 bonds (distance) P-C4' energy: -20.755 flat angles C4'-P-C4' energy: -26.339 flat angles P-C4'-P energy: -13.361 tors. eta vs tors. theta energy: -42.217 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -497.368038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.368038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.141774 (E_RNA) where: Base-Base interactions energy: -372.458 where: short stacking energy: -138.412 Base-Backbone interact. energy: -0.196 local terms energy: -127.488284 where: bonds (distance) C4'-P energy: -27.823 bonds (distance) P-C4' energy: -29.486 flat angles C4'-P-C4' energy: -21.180 flat angles P-C4'-P energy: -13.655 tors. eta vs tors. theta energy: -35.345 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: 7 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -615.202703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.202703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.399596 (E_RNA) where: Base-Base interactions energy: -446.550 where: short stacking energy: -171.705 Base-Backbone interact. energy: -0.011 local terms energy: -168.867409 where: bonds (distance) C4'-P energy: -31.090 bonds (distance) P-C4' energy: -28.613 flat angles C4'-P-C4' energy: -34.267 flat angles P-C4'-P energy: -24.232 tors. eta vs tors. theta energy: -50.666 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -590.084843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.084843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.347658 (E_RNA) where: Base-Base interactions energy: -426.792 where: short stacking energy: -161.151 Base-Backbone interact. energy: -0.002 local terms energy: -163.553445 where: bonds (distance) C4'-P energy: -30.697 bonds (distance) P-C4' energy: -21.432 flat angles C4'-P-C4' energy: -31.864 flat angles P-C4'-P energy: -28.798 tors. eta vs tors. theta energy: -50.763 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: 1 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -594.816708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.816708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.852158 (E_RNA) where: Base-Base interactions energy: -428.118 where: short stacking energy: -170.206 Base-Backbone interact. energy: -0.282 local terms energy: -166.451466 where: bonds (distance) C4'-P energy: -29.101 bonds (distance) P-C4' energy: -28.253 flat angles C4'-P-C4' energy: -31.936 flat angles P-C4'-P energy: -26.096 tors. eta vs tors. theta energy: -51.066 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -586.226707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.226707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.545015 (E_RNA) where: Base-Base interactions energy: -432.983 where: short stacking energy: -167.049 Base-Backbone interact. energy: -0.247 local terms energy: -153.314857 where: bonds (distance) C4'-P energy: -23.739 bonds (distance) P-C4' energy: -26.544 flat angles C4'-P-C4' energy: -31.903 flat angles P-C4'-P energy: -21.719 tors. eta vs tors. theta energy: -49.410 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: 4 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -545.671334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.671334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.417814 (E_RNA) where: Base-Base interactions energy: -405.876 where: short stacking energy: -152.531 Base-Backbone interact. energy: -0.004 local terms energy: -140.536987 where: bonds (distance) C4'-P energy: -24.451 bonds (distance) P-C4' energy: -26.155 flat angles C4'-P-C4' energy: -30.971 flat angles P-C4'-P energy: -16.875 tors. eta vs tors. theta energy: -42.084 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -522.576193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.576193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.958227 (E_RNA) where: Base-Base interactions energy: -394.357 where: short stacking energy: -149.143 Base-Backbone interact. energy: 1.180 local terms energy: -131.146722 where: bonds (distance) C4'-P energy: -17.790 bonds (distance) P-C4' energy: -18.411 flat angles C4'-P-C4' energy: -31.061 flat angles P-C4'-P energy: -22.980 tors. eta vs tors. theta energy: -40.905 Dist. restrs. and SS energy: 1.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.366 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -507.417237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.417237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.736079 (E_RNA) where: Base-Base interactions energy: -381.265 where: short stacking energy: -132.911 Base-Backbone interact. energy: -1.790 local terms energy: -129.680841 where: bonds (distance) C4'-P energy: -23.183 bonds (distance) P-C4' energy: -25.645 flat angles C4'-P-C4' energy: -29.083 flat angles P-C4'-P energy: -18.011 tors. eta vs tors. theta energy: -33.760 Dist. restrs. and SS energy: 5.319 (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: 6 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -536.337752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.337752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.935459 (E_RNA) where: Base-Base interactions energy: -398.303 where: short stacking energy: -142.726 Base-Backbone interact. energy: 1.148 local terms energy: -139.780083 where: bonds (distance) C4'-P energy: -22.234 bonds (distance) P-C4' energy: -27.420 flat angles C4'-P-C4' energy: -27.507 flat angles P-C4'-P energy: -19.842 tors. eta vs tors. theta energy: -42.777 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -495.611720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.611720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.164300 (E_RNA) where: Base-Base interactions energy: -380.427 where: short stacking energy: -137.443 Base-Backbone interact. energy: -0.031 local terms energy: -116.955308 where: bonds (distance) C4'-P energy: -13.334 bonds (distance) P-C4' energy: -22.771 flat angles C4'-P-C4' energy: -29.289 flat angles P-C4'-P energy: -13.699 tors. eta vs tors. theta energy: -37.861 Dist. restrs. and SS energy: 1.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -477.431851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.431851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.541504 (E_RNA) where: Base-Base interactions energy: -360.024 where: short stacking energy: -135.413 Base-Backbone interact. energy: -0.576 local terms energy: -121.941445 where: bonds (distance) C4'-P energy: -11.274 bonds (distance) P-C4' energy: -23.308 flat angles C4'-P-C4' energy: -27.179 flat angles P-C4'-P energy: -20.885 tors. eta vs tors. theta energy: -39.295 Dist. restrs. and SS energy: 5.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -603.338014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.338014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.450120 (E_RNA) where: Base-Base interactions energy: -439.009 where: short stacking energy: -167.320 Base-Backbone interact. energy: -0.072 local terms energy: -164.368569 where: bonds (distance) C4'-P energy: -27.164 bonds (distance) P-C4' energy: -27.867 flat angles C4'-P-C4' energy: -32.951 flat angles P-C4'-P energy: -24.915 tors. eta vs tors. theta energy: -51.472 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -595.157693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.157693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.377519 (E_RNA) where: Base-Base interactions energy: -434.524 where: short stacking energy: -171.707 Base-Backbone interact. energy: -0.650 local terms energy: -160.203348 where: bonds (distance) C4'-P energy: -18.194 bonds (distance) P-C4' energy: -32.582 flat angles C4'-P-C4' energy: -35.228 flat angles P-C4'-P energy: -23.185 tors. eta vs tors. theta energy: -51.015 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: 291 Temperature: 1.000000 Total energy: -594.313631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.313631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.629520 (E_RNA) where: Base-Base interactions energy: -433.424 where: short stacking energy: -170.569 Base-Backbone interact. energy: -0.003 local terms energy: -161.202910 where: bonds (distance) C4'-P energy: -23.029 bonds (distance) P-C4' energy: -27.169 flat angles C4'-P-C4' energy: -32.997 flat angles P-C4'-P energy: -27.250 tors. eta vs tors. theta energy: -50.758 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -589.214776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.214776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.587910 (E_RNA) where: Base-Base interactions energy: -426.866 where: short stacking energy: -170.768 Base-Backbone interact. energy: -0.288 local terms energy: -162.434051 where: bonds (distance) C4'-P energy: -24.353 bonds (distance) P-C4' energy: -27.188 flat angles C4'-P-C4' energy: -35.262 flat angles P-C4'-P energy: -24.345 tors. eta vs tors. theta energy: -51.286 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: 4 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -562.872136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.872136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.127665 (E_RNA) where: Base-Base interactions energy: -415.292 where: short stacking energy: -160.059 Base-Backbone interact. energy: -0.003 local terms energy: -148.000128 where: bonds (distance) C4'-P energy: -25.379 bonds (distance) P-C4' energy: -20.675 flat angles C4'-P-C4' energy: -28.858 flat angles P-C4'-P energy: -24.803 tors. eta vs tors. theta energy: -48.285 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -520.385837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.385837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.173945 (E_RNA) where: Base-Base interactions energy: -379.603 where: short stacking energy: -140.219 Base-Backbone interact. energy: -0.006 local terms energy: -142.565039 where: bonds (distance) C4'-P energy: -24.367 bonds (distance) P-C4' energy: -27.231 flat angles C4'-P-C4' energy: -30.688 flat angles P-C4'-P energy: -22.384 tors. eta vs tors. theta energy: -37.895 Dist. restrs. and SS energy: 1.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -511.742746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.742746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.910792 (E_RNA) where: Base-Base interactions energy: -374.214 where: short stacking energy: -140.421 Base-Backbone interact. energy: -0.300 local terms energy: -138.396983 where: bonds (distance) C4'-P energy: -20.155 bonds (distance) P-C4' energy: -33.062 flat angles C4'-P-C4' energy: -30.620 flat angles P-C4'-P energy: -19.063 tors. eta vs tors. theta energy: -35.498 Dist. restrs. and SS energy: 1.168 (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: 10 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -515.573897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.573897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.979269 (E_RNA) where: Base-Base interactions energy: -386.042 where: short stacking energy: -141.215 Base-Backbone interact. energy: 5.477 local terms energy: -136.414714 where: bonds (distance) C4'-P energy: -23.721 bonds (distance) P-C4' energy: -27.409 flat angles C4'-P-C4' energy: -24.792 flat angles P-C4'-P energy: -18.185 tors. eta vs tors. theta energy: -42.308 Dist. restrs. and SS energy: 1.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -500.743167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.743167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.706428 (E_RNA) where: Base-Base interactions energy: -385.559 where: short stacking energy: -147.363 Base-Backbone interact. energy: 1.877 local terms energy: -118.024115 where: bonds (distance) C4'-P energy: -14.733 bonds (distance) P-C4' energy: -21.625 flat angles C4'-P-C4' energy: -24.858 flat angles P-C4'-P energy: -20.390 tors. eta vs tors. theta energy: -36.418 Dist. restrs. and SS energy: 0.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -498.108140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.108140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.704575 (E_RNA) where: Base-Base interactions energy: -372.803 where: short stacking energy: -133.855 Base-Backbone interact. energy: -0.124 local terms energy: -125.777898 where: bonds (distance) C4'-P energy: -19.444 bonds (distance) P-C4' energy: -24.171 flat angles C4'-P-C4' energy: -23.276 flat angles P-C4'-P energy: -21.815 tors. eta vs tors. theta energy: -37.072 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: 292 Temperature: 0.900000 Total energy: -595.846288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.846288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.667707 (E_RNA) where: Base-Base interactions energy: -430.952 where: short stacking energy: -165.502 Base-Backbone interact. energy: -0.042 local terms energy: -166.057432 where: bonds (distance) C4'-P energy: -28.343 bonds (distance) P-C4' energy: -28.505 flat angles C4'-P-C4' energy: -31.394 flat angles P-C4'-P energy: -28.255 tors. eta vs tors. theta energy: -49.560 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.383 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -600.473057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.473057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.617720 (E_RNA) where: Base-Base interactions energy: -444.768 where: short stacking energy: -173.470 Base-Backbone interact. energy: -0.000 local terms energy: -155.849484 where: bonds (distance) C4'-P energy: -21.532 bonds (distance) P-C4' energy: -24.731 flat angles C4'-P-C4' energy: -32.891 flat angles P-C4'-P energy: -26.361 tors. eta vs tors. theta energy: -50.334 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: 9 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -589.500269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.500269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.844741 (E_RNA) where: Base-Base interactions energy: -424.932 where: short stacking energy: -162.048 Base-Backbone interact. energy: -0.006 local terms energy: -164.906695 where: bonds (distance) C4'-P energy: -30.912 bonds (distance) P-C4' energy: -24.395 flat angles C4'-P-C4' energy: -35.667 flat angles P-C4'-P energy: -25.206 tors. eta vs tors. theta energy: -48.727 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: 5 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -582.684681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.684681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.026880 (E_RNA) where: Base-Base interactions energy: -431.579 where: short stacking energy: -165.587 Base-Backbone interact. energy: -0.048 local terms energy: -152.183921 where: bonds (distance) C4'-P energy: -26.968 bonds (distance) P-C4' energy: -27.199 flat angles C4'-P-C4' energy: -26.422 flat angles P-C4'-P energy: -22.367 tors. eta vs tors. theta energy: -49.228 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.784 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -523.726421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.726421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.948384 (E_RNA) where: Base-Base interactions energy: -386.902 where: short stacking energy: -136.561 Base-Backbone interact. energy: 2.166 local terms energy: -142.213177 where: bonds (distance) C4'-P energy: -26.329 bonds (distance) P-C4' energy: -24.957 flat angles C4'-P-C4' energy: -30.599 flat angles P-C4'-P energy: -22.203 tors. eta vs tors. theta energy: -38.125 Dist. restrs. and SS energy: 3.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -573.592209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.592209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.687575 (E_RNA) where: Base-Base interactions energy: -423.331 where: short stacking energy: -161.484 Base-Backbone interact. energy: -0.004 local terms energy: -150.352674 where: bonds (distance) C4'-P energy: -19.900 bonds (distance) P-C4' energy: -26.603 flat angles C4'-P-C4' energy: -33.817 flat angles P-C4'-P energy: -21.667 tors. eta vs tors. theta energy: -48.365 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: 7, replica: 8 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -516.666293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.666293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.361640 (E_RNA) where: Base-Base interactions energy: -379.202 where: short stacking energy: -138.306 Base-Backbone interact. energy: -0.777 local terms energy: -139.382943 where: bonds (distance) C4'-P energy: -29.671 bonds (distance) P-C4' energy: -25.117 flat angles C4'-P-C4' energy: -22.594 flat angles P-C4'-P energy: -23.060 tors. eta vs tors. theta energy: -38.942 Dist. restrs. and SS energy: 2.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -517.679817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.679817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.996040 (E_RNA) where: Base-Base interactions energy: -396.785 where: short stacking energy: -147.717 Base-Backbone interact. energy: 1.811 local terms energy: -123.022244 where: bonds (distance) C4'-P energy: -25.415 bonds (distance) P-C4' energy: -16.238 flat angles C4'-P-C4' energy: -18.797 flat angles P-C4'-P energy: -19.413 tors. eta vs tors. theta energy: -43.160 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: 6 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -497.344443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.344443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.540580 (E_RNA) where: Base-Base interactions energy: -382.355 where: short stacking energy: -141.127 Base-Backbone interact. energy: -0.350 local terms energy: -116.835026 where: bonds (distance) C4'-P energy: -15.053 bonds (distance) P-C4' energy: -26.254 flat angles C4'-P-C4' energy: -24.894 flat angles P-C4'-P energy: -13.074 tors. eta vs tors. theta energy: -37.559 Dist. restrs. and SS energy: 2.196 (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: 3 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -480.969308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.969308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.232109 (E_RNA) where: Base-Base interactions energy: -354.624 where: short stacking energy: -132.368 Base-Backbone interact. energy: 1.581 local terms energy: -130.189759 where: bonds (distance) C4'-P energy: -17.537 bonds (distance) P-C4' energy: -27.193 flat angles C4'-P-C4' energy: -28.102 flat angles P-C4'-P energy: -19.012 tors. eta vs tors. theta energy: -38.346 Dist. restrs. and SS energy: 2.263 (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: 1 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -604.721082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.721082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.775336 (E_RNA) where: Base-Base interactions energy: -438.879 where: short stacking energy: -170.989 Base-Backbone interact. energy: -0.005 local terms energy: -165.901912 where: bonds (distance) C4'-P energy: -30.073 bonds (distance) P-C4' energy: -24.487 flat angles C4'-P-C4' energy: -34.693 flat angles P-C4'-P energy: -24.069 tors. eta vs tors. theta energy: -52.580 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -600.641156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.641156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.076660 (E_RNA) where: Base-Base interactions energy: -442.364 where: short stacking energy: -171.912 Base-Backbone interact. energy: -0.000 local terms energy: -158.947219 where: bonds (distance) C4'-P energy: -30.532 bonds (distance) P-C4' energy: -24.594 flat angles C4'-P-C4' energy: -33.942 flat angles P-C4'-P energy: -19.438 tors. eta vs tors. theta energy: -50.442 Dist. restrs. and SS energy: 0.436 (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: 9 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -591.748890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.748890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.306975 (E_RNA) where: Base-Base interactions energy: -431.838 where: short stacking energy: -164.055 Base-Backbone interact. energy: -0.000 local terms energy: -160.468875 where: bonds (distance) C4'-P energy: -23.772 bonds (distance) P-C4' energy: -29.055 flat angles C4'-P-C4' energy: -32.260 flat angles P-C4'-P energy: -24.555 tors. eta vs tors. theta energy: -50.827 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: 5 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -591.950019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.950019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.037499 (E_RNA) where: Base-Base interactions energy: -424.136 where: short stacking energy: -160.566 Base-Backbone interact. energy: -0.279 local terms energy: -167.718198 where: bonds (distance) C4'-P energy: -30.788 bonds (distance) P-C4' energy: -30.157 flat angles C4'-P-C4' energy: -30.337 flat angles P-C4'-P energy: -25.549 tors. eta vs tors. theta energy: -50.888 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -532.971707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.971707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.386431 (E_RNA) where: Base-Base interactions energy: -392.209 where: short stacking energy: -149.357 Base-Backbone interact. energy: 0.249 local terms energy: -142.123006 where: bonds (distance) C4'-P energy: -19.689 bonds (distance) P-C4' energy: -31.323 flat angles C4'-P-C4' energy: -29.470 flat angles P-C4'-P energy: -23.742 tors. eta vs tors. theta energy: -37.900 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.697 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -573.694493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.694493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.834721 (E_RNA) where: Base-Base interactions energy: -428.815 where: short stacking energy: -163.844 Base-Backbone interact. energy: -0.617 local terms energy: -144.402765 where: bonds (distance) C4'-P energy: -12.939 bonds (distance) P-C4' energy: -27.897 flat angles C4'-P-C4' energy: -31.186 flat angles P-C4'-P energy: -22.014 tors. eta vs tors. theta energy: -50.366 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -525.034433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.034433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.374918 (E_RNA) where: Base-Base interactions energy: -385.619 where: short stacking energy: -144.454 Base-Backbone interact. energy: 0.233 local terms energy: -140.988487 where: bonds (distance) C4'-P energy: -28.033 bonds (distance) P-C4' energy: -24.341 flat angles C4'-P-C4' energy: -29.047 flat angles P-C4'-P energy: -21.748 tors. eta vs tors. theta energy: -37.820 Dist. restrs. and SS energy: 1.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -534.218903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.218903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.514666 (E_RNA) where: Base-Base interactions energy: -406.926 where: short stacking energy: -150.447 Base-Backbone interact. energy: 1.483 local terms energy: -129.071858 where: bonds (distance) C4'-P energy: -23.407 bonds (distance) P-C4' energy: -20.684 flat angles C4'-P-C4' energy: -21.423 flat angles P-C4'-P energy: -19.449 tors. eta vs tors. theta energy: -44.108 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -508.246912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.246912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.579928 (E_RNA) where: Base-Base interactions energy: -368.748 where: short stacking energy: -141.846 Base-Backbone interact. energy: -0.012 local terms energy: -142.819889 where: bonds (distance) C4'-P energy: -22.828 bonds (distance) P-C4' energy: -32.094 flat angles C4'-P-C4' energy: -30.380 flat angles P-C4'-P energy: -20.419 tors. eta vs tors. theta energy: -37.098 Dist. restrs. and SS energy: 3.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -477.190287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.190287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.699403 (E_RNA) where: Base-Base interactions energy: -349.495 where: short stacking energy: -131.376 Base-Backbone interact. energy: -0.205 local terms energy: -130.999663 where: bonds (distance) C4'-P energy: -17.677 bonds (distance) P-C4' energy: -26.706 flat angles C4'-P-C4' energy: -28.678 flat angles P-C4'-P energy: -20.924 tors. eta vs tors. theta energy: -37.015 Dist. restrs. and SS energy: 3.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -605.566617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.566617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.957795 (E_RNA) where: Base-Base interactions energy: -443.532 where: short stacking energy: -171.645 Base-Backbone interact. energy: -0.004 local terms energy: -162.421373 where: bonds (distance) C4'-P energy: -24.847 bonds (distance) P-C4' energy: -30.861 flat angles C4'-P-C4' energy: -29.208 flat angles P-C4'-P energy: -25.487 tors. eta vs tors. theta energy: -52.019 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -597.174046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.174046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.187917 (E_RNA) where: Base-Base interactions energy: -439.604 where: short stacking energy: -165.768 Base-Backbone interact. energy: -0.117 local terms energy: -157.467649 where: bonds (distance) C4'-P energy: -24.590 bonds (distance) P-C4' energy: -28.289 flat angles C4'-P-C4' energy: -31.354 flat angles P-C4'-P energy: -23.046 tors. eta vs tors. theta energy: -50.189 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -606.892199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.892199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.149371 (E_RNA) where: Base-Base interactions energy: -435.765 where: short stacking energy: -167.691 Base-Backbone interact. energy: -0.000 local terms energy: -171.383818 where: bonds (distance) C4'-P energy: -31.438 bonds (distance) P-C4' energy: -29.552 flat angles C4'-P-C4' energy: -33.287 flat angles P-C4'-P energy: -25.081 tors. eta vs tors. theta energy: -52.025 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: 9 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -585.272729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.272729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.525611 (E_RNA) where: Base-Base interactions energy: -427.627 where: short stacking energy: -166.807 Base-Backbone interact. energy: -0.001 local terms energy: -157.898040 where: bonds (distance) C4'-P energy: -28.216 bonds (distance) P-C4' energy: -26.426 flat angles C4'-P-C4' energy: -30.759 flat angles P-C4'-P energy: -24.847 tors. eta vs tors. theta energy: -47.649 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: 4 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -582.329448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.329448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.409995 (E_RNA) where: Base-Base interactions energy: -423.621 where: short stacking energy: -162.614 Base-Backbone interact. energy: -0.003 local terms energy: -158.786487 where: bonds (distance) C4'-P energy: -24.359 bonds (distance) P-C4' energy: -26.128 flat angles C4'-P-C4' energy: -34.559 flat angles P-C4'-P energy: -22.510 tors. eta vs tors. theta energy: -51.230 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: 6, replica: 2 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -518.501572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.501572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.757965 (E_RNA) where: Base-Base interactions energy: -381.722 where: short stacking energy: -136.440 Base-Backbone interact. energy: -0.840 local terms energy: -138.195964 where: bonds (distance) C4'-P energy: -28.973 bonds (distance) P-C4' energy: -23.736 flat angles C4'-P-C4' energy: -26.749 flat angles P-C4'-P energy: -18.822 tors. eta vs tors. theta energy: -39.917 Dist. restrs. and SS energy: 2.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -550.297075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.297075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.764895 (E_RNA) where: Base-Base interactions energy: -412.229 where: short stacking energy: -157.872 Base-Backbone interact. energy: -0.011 local terms energy: -138.824400 where: bonds (distance) C4'-P energy: -19.635 bonds (distance) P-C4' energy: -22.278 flat angles C4'-P-C4' energy: -30.556 flat angles P-C4'-P energy: -19.988 tors. eta vs tors. theta energy: -46.366 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -502.619244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.619244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.287585 (E_RNA) where: Base-Base interactions energy: -369.944 where: short stacking energy: -144.464 Base-Backbone interact. energy: -0.132 local terms energy: -134.143187 where: bonds (distance) C4'-P energy: -29.638 bonds (distance) P-C4' energy: -20.672 flat angles C4'-P-C4' energy: -26.473 flat angles P-C4'-P energy: -20.203 tors. eta vs tors. theta energy: -37.157 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.932 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -495.407558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.407558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.258334 (E_RNA) where: Base-Base interactions energy: -360.462 where: short stacking energy: -132.671 Base-Backbone interact. energy: 1.562 local terms energy: -140.357904 where: bonds (distance) C4'-P energy: -25.769 bonds (distance) P-C4' energy: -25.223 flat angles C4'-P-C4' energy: -28.395 flat angles P-C4'-P energy: -21.874 tors. eta vs tors. theta energy: -39.097 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: 10, replica: 3 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -473.467745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.467745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.295591 (E_RNA) where: Base-Base interactions energy: -347.469 where: short stacking energy: -134.068 Base-Backbone interact. energy: 1.312 local terms energy: -130.138760 where: bonds (distance) C4'-P energy: -20.728 bonds (distance) P-C4' energy: -27.266 flat angles C4'-P-C4' energy: -29.040 flat angles P-C4'-P energy: -16.700 tors. eta vs tors. theta energy: -36.405 Dist. restrs. and SS energy: 2.828 (S_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: 295 Temperature: 0.900000 Total energy: -603.295439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.295439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.980795 (E_RNA) where: Base-Base interactions energy: -443.280 where: short stacking energy: -173.859 Base-Backbone interact. energy: -0.049 local terms energy: -160.651018 where: bonds (distance) C4'-P energy: -27.141 bonds (distance) P-C4' energy: -26.569 flat angles C4'-P-C4' energy: -33.735 flat angles P-C4'-P energy: -24.464 tors. eta vs tors. theta energy: -48.742 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -602.709498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.709498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.970786 (E_RNA) where: Base-Base interactions energy: -437.245 where: short stacking energy: -173.763 Base-Backbone interact. energy: -0.001 local terms energy: -165.812338 where: bonds (distance) C4'-P energy: -29.668 bonds (distance) P-C4' energy: -30.829 flat angles C4'-P-C4' energy: -30.031 flat angles P-C4'-P energy: -25.168 tors. eta vs tors. theta energy: -50.116 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -595.392878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.392878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.669319 (E_RNA) where: Base-Base interactions energy: -432.733 where: short stacking energy: -169.095 Base-Backbone interact. energy: -0.697 local terms energy: -162.675525 where: bonds (distance) C4'-P energy: -26.951 bonds (distance) P-C4' energy: -28.640 flat angles C4'-P-C4' energy: -31.016 flat angles P-C4'-P energy: -24.629 tors. eta vs tors. theta energy: -51.439 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.437 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -587.102233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.102233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.334896 (E_RNA) where: Base-Base interactions energy: -432.855 where: short stacking energy: -169.513 Base-Backbone interact. energy: -0.001 local terms energy: -154.595094 where: bonds (distance) C4'-P energy: -30.639 bonds (distance) P-C4' energy: -24.299 flat angles C4'-P-C4' energy: -29.696 flat angles P-C4'-P energy: -20.994 tors. eta vs tors. theta energy: -48.966 Dist. restrs. and SS energy: 0.233 (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: 9 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -580.564958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.564958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.741680 (E_RNA) where: Base-Base interactions energy: -427.726 where: short stacking energy: -162.863 Base-Backbone interact. energy: -0.000 local terms energy: -153.015222 where: bonds (distance) C4'-P energy: -25.074 bonds (distance) P-C4' energy: -28.251 flat angles C4'-P-C4' energy: -28.302 flat angles P-C4'-P energy: -23.374 tors. eta vs tors. theta energy: -48.014 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: 10 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -569.972007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.972007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.200148 (E_RNA) where: Base-Base interactions energy: -419.009 where: short stacking energy: -156.752 Base-Backbone interact. energy: -0.000 local terms energy: -151.372380 where: bonds (distance) C4'-P energy: -26.583 bonds (distance) P-C4' energy: -20.995 flat angles C4'-P-C4' energy: -30.266 flat angles P-C4'-P energy: -23.566 tors. eta vs tors. theta energy: -49.962 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.182 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -528.742203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.742203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.713294 (E_RNA) where: Base-Base interactions energy: -401.640 where: short stacking energy: -147.620 Base-Backbone interact. energy: -0.924 local terms energy: -127.149300 where: bonds (distance) C4'-P energy: -17.993 bonds (distance) P-C4' energy: -25.989 flat angles C4'-P-C4' energy: -28.918 flat angles P-C4'-P energy: -17.165 tors. eta vs tors. theta energy: -37.084 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -520.106265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.106265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.567979 (E_RNA) where: Base-Base interactions energy: -385.065 where: short stacking energy: -143.176 Base-Backbone interact. energy: -0.782 local terms energy: -134.721324 where: bonds (distance) C4'-P energy: -23.175 bonds (distance) P-C4' energy: -27.872 flat angles C4'-P-C4' energy: -26.187 flat angles P-C4'-P energy: -22.097 tors. eta vs tors. theta energy: -35.390 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -493.820875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.820875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.762803 (E_RNA) where: Base-Base interactions energy: -361.090 where: short stacking energy: -133.362 Base-Backbone interact. energy: -0.062 local terms energy: -133.610590 where: bonds (distance) C4'-P energy: -22.098 bonds (distance) P-C4' energy: -22.863 flat angles C4'-P-C4' energy: -31.105 flat angles P-C4'-P energy: -17.161 tors. eta vs tors. theta energy: -40.385 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -496.989438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.989438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.480416 (E_RNA) where: Base-Base interactions energy: -364.279 where: short stacking energy: -131.561 Base-Backbone interact. energy: 0.749 local terms energy: -133.950286 where: bonds (distance) C4'-P energy: -21.474 bonds (distance) P-C4' energy: -23.974 flat angles C4'-P-C4' energy: -26.749 flat angles P-C4'-P energy: -19.863 tors. eta vs tors. theta energy: -41.891 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: 1, replica: 1 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -601.655924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.655924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.868359 (E_RNA) where: Base-Base interactions energy: -439.650 where: short stacking energy: -169.275 Base-Backbone interact. energy: -0.002 local terms energy: -162.405481 where: bonds (distance) C4'-P energy: -25.414 bonds (distance) P-C4' energy: -25.556 flat angles C4'-P-C4' energy: -35.995 flat angles P-C4'-P energy: -24.403 tors. eta vs tors. theta energy: -51.038 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -604.472990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.472990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.729284 (E_RNA) where: Base-Base interactions energy: -442.381 where: short stacking energy: -173.251 Base-Backbone interact. energy: -0.002 local terms energy: -162.346435 where: bonds (distance) C4'-P energy: -29.519 bonds (distance) P-C4' energy: -26.070 flat angles C4'-P-C4' energy: -31.507 flat angles P-C4'-P energy: -23.050 tors. eta vs tors. theta energy: -52.200 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: 4 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -579.687853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.687853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.822010 (E_RNA) where: Base-Base interactions energy: -428.359 where: short stacking energy: -165.301 Base-Backbone interact. energy: -0.194 local terms energy: -151.472357 where: bonds (distance) C4'-P energy: -24.468 bonds (distance) P-C4' energy: -27.983 flat angles C4'-P-C4' energy: -29.808 flat angles P-C4'-P energy: -19.313 tors. eta vs tors. theta energy: -49.901 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -593.884767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.884767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.009089 (E_RNA) where: Base-Base interactions energy: -433.456 where: short stacking energy: -172.051 Base-Backbone interact. energy: -0.067 local terms energy: -160.486256 where: bonds (distance) C4'-P energy: -20.699 bonds (distance) P-C4' energy: -30.819 flat angles C4'-P-C4' energy: -34.094 flat angles P-C4'-P energy: -25.449 tors. eta vs tors. theta energy: -49.424 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: 10 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -582.022516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.022516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.461648 (E_RNA) where: Base-Base interactions energy: -431.519 where: short stacking energy: -168.679 Base-Backbone interact. energy: -0.002 local terms energy: -150.940609 where: bonds (distance) C4'-P energy: -21.828 bonds (distance) P-C4' energy: -25.729 flat angles C4'-P-C4' energy: -30.532 flat angles P-C4'-P energy: -24.303 tors. eta vs tors. theta energy: -48.548 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: 6, replica: 9 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -569.395684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.395684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.761711 (E_RNA) where: Base-Base interactions energy: -417.553 where: short stacking energy: -159.866 Base-Backbone interact. energy: -0.003 local terms energy: -152.205404 where: bonds (distance) C4'-P energy: -29.430 bonds (distance) P-C4' energy: -24.998 flat angles C4'-P-C4' energy: -31.636 flat angles P-C4'-P energy: -18.359 tors. eta vs tors. theta energy: -47.783 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -518.766789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.766789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.020290 (E_RNA) where: Base-Base interactions energy: -376.429 where: short stacking energy: -140.488 Base-Backbone interact. energy: -0.028 local terms energy: -143.563941 where: bonds (distance) C4'-P energy: -26.421 bonds (distance) P-C4' energy: -29.403 flat angles C4'-P-C4' energy: -23.680 flat angles P-C4'-P energy: -23.189 tors. eta vs tors. theta energy: -40.871 Dist. restrs. and SS energy: 1.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -510.277323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.277323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.780949 (E_RNA) where: Base-Base interactions energy: -374.578 where: short stacking energy: -142.484 Base-Backbone interact. energy: 0.286 local terms energy: -138.489843 where: bonds (distance) C4'-P energy: -24.985 bonds (distance) P-C4' energy: -28.315 flat angles C4'-P-C4' energy: -33.277 flat angles P-C4'-P energy: -11.686 tors. eta vs tors. theta energy: -40.228 Dist. restrs. and SS energy: 2.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -509.136383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.136383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.835808 (E_RNA) where: Base-Base interactions energy: -373.417 where: short stacking energy: -143.378 Base-Backbone interact. energy: 0.962 local terms energy: -140.381566 where: bonds (distance) C4'-P energy: -28.959 bonds (distance) P-C4' energy: -22.286 flat angles C4'-P-C4' energy: -32.945 flat angles P-C4'-P energy: -17.013 tors. eta vs tors. theta energy: -39.179 Dist. restrs. and SS energy: 3.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -485.036984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.036984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.696593 (E_RNA) where: Base-Base interactions energy: -367.081 where: short stacking energy: -123.527 Base-Backbone interact. energy: 0.318 local terms energy: -118.933055 where: bonds (distance) C4'-P energy: -22.556 bonds (distance) P-C4' energy: -21.085 flat angles C4'-P-C4' energy: -20.923 flat angles P-C4'-P energy: -18.838 tors. eta vs tors. theta energy: -35.531 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -607.890447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.890447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.164105 (E_RNA) where: Base-Base interactions energy: -438.694 where: short stacking energy: -173.001 Base-Backbone interact. energy: -0.005 local terms energy: -170.601421 where: bonds (distance) C4'-P energy: -28.456 bonds (distance) P-C4' energy: -28.853 flat angles C4'-P-C4' energy: -34.841 flat angles P-C4'-P energy: -28.321 tors. eta vs tors. theta energy: -50.131 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.136 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -594.310497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.310497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.506698 (E_RNA) where: Base-Base interactions energy: -435.809 where: short stacking energy: -168.247 Base-Backbone interact. energy: -0.006 local terms energy: -159.807640 where: bonds (distance) C4'-P energy: -28.648 bonds (distance) P-C4' energy: -25.657 flat angles C4'-P-C4' energy: -30.614 flat angles P-C4'-P energy: -25.934 tors. eta vs tors. theta energy: -48.955 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.116 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -587.889209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.889209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.173459 (E_RNA) where: Base-Base interactions energy: -429.043 where: short stacking energy: -168.984 Base-Backbone interact. energy: 0.335 local terms energy: -159.465477 where: bonds (distance) C4'-P energy: -27.728 bonds (distance) P-C4' energy: -28.114 flat angles C4'-P-C4' energy: -30.021 flat angles P-C4'-P energy: -24.199 tors. eta vs tors. theta energy: -49.404 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: 4, replica: 10 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -591.058745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.058745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.435690 (E_RNA) where: Base-Base interactions energy: -434.278 where: short stacking energy: -167.512 Base-Backbone interact. energy: -0.296 local terms energy: -157.524724 where: bonds (distance) C4'-P energy: -24.873 bonds (distance) P-C4' energy: -25.946 flat angles C4'-P-C4' energy: -30.941 flat angles P-C4'-P energy: -25.874 tors. eta vs tors. theta energy: -49.891 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.663 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -581.711013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.711013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.985290 (E_RNA) where: Base-Base interactions energy: -430.205 where: short stacking energy: -164.300 Base-Backbone interact. energy: -0.004 local terms energy: -151.776847 where: bonds (distance) C4'-P energy: -24.406 bonds (distance) P-C4' energy: -25.280 flat angles C4'-P-C4' energy: -28.544 flat angles P-C4'-P energy: -22.610 tors. eta vs tors. theta energy: -50.937 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: 9 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -578.600028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.600028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.780319 (E_RNA) where: Base-Base interactions energy: -422.417 where: short stacking energy: -158.354 Base-Backbone interact. energy: -0.634 local terms energy: -155.729174 where: bonds (distance) C4'-P energy: -25.585 bonds (distance) P-C4' energy: -25.264 flat angles C4'-P-C4' energy: -33.121 flat angles P-C4'-P energy: -21.501 tors. eta vs tors. theta energy: -50.258 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: 2 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -523.712138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.712138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.870271 (E_RNA) where: Base-Base interactions energy: -383.861 where: short stacking energy: -144.266 Base-Backbone interact. energy: -0.573 local terms energy: -140.686446 where: bonds (distance) C4'-P energy: -21.103 bonds (distance) P-C4' energy: -28.667 flat angles C4'-P-C4' energy: -32.930 flat angles P-C4'-P energy: -17.578 tors. eta vs tors. theta energy: -40.407 Dist. restrs. and SS energy: 1.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -505.075453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.075453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.796763 (E_RNA) where: Base-Base interactions energy: -372.111 where: short stacking energy: -137.969 Base-Backbone interact. energy: -0.286 local terms energy: -134.399510 where: bonds (distance) C4'-P energy: -21.791 bonds (distance) P-C4' energy: -27.055 flat angles C4'-P-C4' energy: -30.754 flat angles P-C4'-P energy: -14.856 tors. eta vs tors. theta energy: -39.944 Dist. restrs. and SS energy: 1.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -518.950353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.950353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.394513 (E_RNA) where: Base-Base interactions energy: -387.645 where: short stacking energy: -146.718 Base-Backbone interact. energy: -0.505 local terms energy: -131.243902 where: bonds (distance) C4'-P energy: -14.544 bonds (distance) P-C4' energy: -28.725 flat angles C4'-P-C4' energy: -24.233 flat angles P-C4'-P energy: -21.674 tors. eta vs tors. theta energy: -42.067 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: 10, replica: 8 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -473.201129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.201129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.798809 (E_RNA) where: Base-Base interactions energy: -347.042 where: short stacking energy: -128.378 Base-Backbone interact. energy: 2.503 local terms energy: -130.259526 where: bonds (distance) C4'-P energy: -19.115 bonds (distance) P-C4' energy: -24.287 flat angles C4'-P-C4' energy: -32.708 flat angles P-C4'-P energy: -16.481 tors. eta vs tors. theta energy: -37.668 Dist. restrs. and SS energy: 1.598 (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: 4 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -602.055541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.055541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.268761 (E_RNA) where: Base-Base interactions energy: -436.523 where: short stacking energy: -166.190 Base-Backbone interact. energy: -0.001 local terms energy: -166.394645 where: bonds (distance) C4'-P energy: -30.723 bonds (distance) P-C4' energy: -30.096 flat angles C4'-P-C4' energy: -30.312 flat angles P-C4'-P energy: -27.065 tors. eta vs tors. theta energy: -48.199 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.651 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -597.422349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.422349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.693859 (E_RNA) where: Base-Base interactions energy: -438.192 where: short stacking energy: -163.827 Base-Backbone interact. energy: -0.001 local terms energy: -160.014508 where: bonds (distance) C4'-P energy: -28.442 bonds (distance) P-C4' energy: -27.618 flat angles C4'-P-C4' energy: -31.674 flat angles P-C4'-P energy: -23.117 tors. eta vs tors. theta energy: -49.165 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.514 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -588.369074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.369074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.606142 (E_RNA) where: Base-Base interactions energy: -433.633 where: short stacking energy: -170.094 Base-Backbone interact. energy: -0.281 local terms energy: -154.702895 where: bonds (distance) C4'-P energy: -17.704 bonds (distance) P-C4' energy: -26.647 flat angles C4'-P-C4' energy: -34.074 flat angles P-C4'-P energy: -26.741 tors. eta vs tors. theta energy: -49.537 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -585.734386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.734386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.790709 (E_RNA) where: Base-Base interactions energy: -425.581 where: short stacking energy: -166.041 Base-Backbone interact. energy: -0.007 local terms energy: -160.203285 where: bonds (distance) C4'-P energy: -26.852 bonds (distance) P-C4' energy: -26.998 flat angles C4'-P-C4' energy: -30.131 flat angles P-C4'-P energy: -26.352 tors. eta vs tors. theta energy: -49.871 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: 5, replica: 5 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -587.848963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.848963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.171682 (E_RNA) where: Base-Base interactions energy: -428.391 where: short stacking energy: -165.021 Base-Backbone interact. energy: -0.044 local terms energy: -159.736037 where: bonds (distance) C4'-P energy: -21.856 bonds (distance) P-C4' energy: -29.927 flat angles C4'-P-C4' energy: -29.873 flat angles P-C4'-P energy: -25.238 tors. eta vs tors. theta energy: -52.841 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -578.137440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.137440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.938270 (E_RNA) where: Base-Base interactions energy: -428.202 where: short stacking energy: -172.125 Base-Backbone interact. energy: -0.160 local terms energy: -150.576795 where: bonds (distance) C4'-P energy: -22.790 bonds (distance) P-C4' energy: -26.084 flat angles C4'-P-C4' energy: -30.787 flat angles P-C4'-P energy: -21.530 tors. eta vs tors. theta energy: -49.386 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -522.464254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.464254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.574867 (E_RNA) where: Base-Base interactions energy: -378.778 where: short stacking energy: -136.237 Base-Backbone interact. energy: -0.801 local terms energy: -145.996476 where: bonds (distance) C4'-P energy: -27.135 bonds (distance) P-C4' energy: -25.326 flat angles C4'-P-C4' energy: -29.658 flat angles P-C4'-P energy: -22.766 tors. eta vs tors. theta energy: -41.111 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: 8, replica: 3 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -499.177671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.177671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.150205 (E_RNA) where: Base-Base interactions energy: -365.218 where: short stacking energy: -130.235 Base-Backbone interact. energy: 0.227 local terms energy: -135.158394 where: bonds (distance) C4'-P energy: -22.274 bonds (distance) P-C4' energy: -29.853 flat angles C4'-P-C4' energy: -27.203 flat angles P-C4'-P energy: -17.022 tors. eta vs tors. theta energy: -38.806 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: 9, replica: 6 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -511.363374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.363374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.178850 (E_RNA) where: Base-Base interactions energy: -378.648 where: short stacking energy: -144.402 Base-Backbone interact. energy: 2.136 local terms energy: -135.666931 where: bonds (distance) C4'-P energy: -21.214 bonds (distance) P-C4' energy: -22.392 flat angles C4'-P-C4' energy: -26.932 flat angles P-C4'-P energy: -22.740 tors. eta vs tors. theta energy: -42.388 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: 10, replica: 8 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -493.081469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.081469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.768667 (E_RNA) where: Base-Base interactions energy: -375.050 where: short stacking energy: -134.230 Base-Backbone interact. energy: -0.357 local terms energy: -118.695245 where: bonds (distance) C4'-P energy: -24.087 bonds (distance) P-C4' energy: -18.505 flat angles C4'-P-C4' energy: -23.044 flat angles P-C4'-P energy: -20.077 tors. eta vs tors. theta energy: -32.983 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.333 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -600.598464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.598464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.832759 (E_RNA) where: Base-Base interactions energy: -437.447 where: short stacking energy: -167.104 Base-Backbone interact. energy: -0.575 local terms energy: -162.810778 where: bonds (distance) C4'-P energy: -30.333 bonds (distance) P-C4' energy: -25.957 flat angles C4'-P-C4' energy: -31.946 flat angles P-C4'-P energy: -25.039 tors. eta vs tors. theta energy: -49.536 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: 1 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -596.938362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.938362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.331545 (E_RNA) where: Base-Base interactions energy: -432.448 where: short stacking energy: -160.723 Base-Backbone interact. energy: -0.202 local terms energy: -164.892354 where: bonds (distance) C4'-P energy: -27.626 bonds (distance) P-C4' energy: -29.316 flat angles C4'-P-C4' energy: -31.668 flat angles P-C4'-P energy: -26.350 tors. eta vs tors. theta energy: -49.932 Dist. restrs. and SS energy: 0.393 (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: 10 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -589.652365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.652365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.848989 (E_RNA) where: Base-Base interactions energy: -433.405 where: short stacking energy: -166.775 Base-Backbone interact. energy: -0.293 local terms energy: -156.151842 where: bonds (distance) C4'-P energy: -24.954 bonds (distance) P-C4' energy: -29.653 flat angles C4'-P-C4' energy: -32.811 flat angles P-C4'-P energy: -21.233 tors. eta vs tors. theta energy: -47.501 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -596.439539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.439539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.690494 (E_RNA) where: Base-Base interactions energy: -435.987 where: short stacking energy: -168.025 Base-Backbone interact. energy: -0.122 local terms energy: -160.581454 where: bonds (distance) C4'-P energy: -23.436 bonds (distance) P-C4' energy: -24.637 flat angles C4'-P-C4' energy: -33.990 flat angles P-C4'-P energy: -29.138 tors. eta vs tors. theta energy: -49.380 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: 5, replica: 7 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -590.687028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.687028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.839978 (E_RNA) where: Base-Base interactions energy: -436.557 where: short stacking energy: -167.059 Base-Backbone interact. energy: -0.005 local terms energy: -154.278678 where: bonds (distance) C4'-P energy: -26.964 bonds (distance) P-C4' energy: -26.106 flat angles C4'-P-C4' energy: -30.217 flat angles P-C4'-P energy: -21.556 tors. eta vs tors. theta energy: -49.435 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: 9 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -578.875750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.875750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.096270 (E_RNA) where: Base-Base interactions energy: -430.897 where: short stacking energy: -168.003 Base-Backbone interact. energy: -0.004 local terms energy: -148.196172 where: bonds (distance) C4'-P energy: -20.458 bonds (distance) P-C4' energy: -21.174 flat angles C4'-P-C4' energy: -32.026 flat angles P-C4'-P energy: -23.644 tors. eta vs tors. theta energy: -50.895 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -512.442392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.442392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.952898 (E_RNA) where: Base-Base interactions energy: -372.515 where: short stacking energy: -138.549 Base-Backbone interact. energy: 1.817 local terms energy: -142.254877 where: bonds (distance) C4'-P energy: -27.860 bonds (distance) P-C4' energy: -20.344 flat angles C4'-P-C4' energy: -27.366 flat angles P-C4'-P energy: -26.331 tors. eta vs tors. theta energy: -40.354 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -528.133496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.133496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.951153 (E_RNA) where: Base-Base interactions energy: -396.431 where: short stacking energy: -150.927 Base-Backbone interact. energy: 3.335 local terms energy: -135.855288 where: bonds (distance) C4'-P energy: -20.737 bonds (distance) P-C4' energy: -21.150 flat angles C4'-P-C4' energy: -32.191 flat angles P-C4'-P energy: -20.087 tors. eta vs tors. theta energy: -41.690 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: 9, replica: 3 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -493.865311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.865311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.946454 (E_RNA) where: Base-Base interactions energy: -366.247 where: short stacking energy: -132.615 Base-Backbone interact. energy: -0.150 local terms energy: -132.549965 where: bonds (distance) C4'-P energy: -19.065 bonds (distance) P-C4' energy: -28.865 flat angles C4'-P-C4' energy: -28.744 flat angles P-C4'-P energy: -18.221 tors. eta vs tors. theta energy: -37.654 Dist. restrs. and SS energy: 5.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -469.269270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.269270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.412992 (E_RNA) where: Base-Base interactions energy: -355.703 where: short stacking energy: -131.345 Base-Backbone interact. energy: -0.510 local terms energy: -116.253746 where: bonds (distance) C4'-P energy: -21.335 bonds (distance) P-C4' energy: -16.920 flat angles C4'-P-C4' energy: -21.899 flat angles P-C4'-P energy: -19.187 tors. eta vs tors. theta energy: -36.913 Dist. restrs. and SS energy: 1.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.054 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -593.587305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.587305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.892825 (E_RNA) where: Base-Base interactions energy: -439.067 where: short stacking energy: -169.291 Base-Backbone interact. energy: -0.007 local terms energy: -154.818781 where: bonds (distance) C4'-P energy: -19.813 bonds (distance) P-C4' energy: -31.514 flat angles C4'-P-C4' energy: -32.532 flat angles P-C4'-P energy: -21.424 tors. eta vs tors. theta energy: -49.535 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: 2, replica: 1 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -609.469158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.469158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.692033 (E_RNA) where: Base-Base interactions energy: -445.022 where: short stacking energy: -173.285 Base-Backbone interact. energy: -0.000 local terms energy: -164.950576 where: bonds (distance) C4'-P energy: -27.693 bonds (distance) P-C4' energy: -29.886 flat angles C4'-P-C4' energy: -31.695 flat angles P-C4'-P energy: -26.333 tors. eta vs tors. theta energy: -49.345 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.281 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -589.986645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.986645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.125839 (E_RNA) where: Base-Base interactions energy: -438.400 where: short stacking energy: -167.826 Base-Backbone interact. energy: -0.001 local terms energy: -151.725159 where: bonds (distance) C4'-P energy: -22.015 bonds (distance) P-C4' energy: -22.139 flat angles C4'-P-C4' energy: -35.965 flat angles P-C4'-P energy: -22.825 tors. eta vs tors. theta energy: -48.781 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: 5 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -583.038594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.038594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.198101 (E_RNA) where: Base-Base interactions energy: -424.826 where: short stacking energy: -160.630 Base-Backbone interact. energy: -0.001 local terms energy: -158.371544 where: bonds (distance) C4'-P energy: -22.554 bonds (distance) P-C4' energy: -30.094 flat angles C4'-P-C4' energy: -33.569 flat angles P-C4'-P energy: -24.558 tors. eta vs tors. theta energy: -47.597 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -586.591540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.591540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.759619 (E_RNA) where: Base-Base interactions energy: -426.849 where: short stacking energy: -165.939 Base-Backbone interact. energy: -0.003 local terms energy: -159.908224 where: bonds (distance) C4'-P energy: -30.255 bonds (distance) P-C4' energy: -28.856 flat angles C4'-P-C4' energy: -34.151 flat angles P-C4'-P energy: -18.610 tors. eta vs tors. theta energy: -48.037 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: 7 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -576.740989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.740989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.080656 (E_RNA) where: Base-Base interactions energy: -423.105 where: short stacking energy: -165.327 Base-Backbone interact. energy: -0.002 local terms energy: -153.974099 where: bonds (distance) C4'-P energy: -27.498 bonds (distance) P-C4' energy: -28.544 flat angles C4'-P-C4' energy: -27.072 flat angles P-C4'-P energy: -20.599 tors. eta vs tors. theta energy: -50.262 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -541.813690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.813690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.069209 (E_RNA) where: Base-Base interactions energy: -413.326 where: short stacking energy: -154.648 Base-Backbone interact. energy: 2.101 local terms energy: -130.844080 where: bonds (distance) C4'-P energy: -24.832 bonds (distance) P-C4' energy: -19.944 flat angles C4'-P-C4' energy: -30.259 flat angles P-C4'-P energy: -15.719 tors. eta vs tors. theta energy: -40.090 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -498.850505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.850505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.030969 (E_RNA) where: Base-Base interactions energy: -373.023 where: short stacking energy: -133.096 Base-Backbone interact. energy: 1.038 local terms energy: -128.046070 where: bonds (distance) C4'-P energy: -30.238 bonds (distance) P-C4' energy: -20.088 flat angles C4'-P-C4' energy: -27.223 flat angles P-C4'-P energy: -15.587 tors. eta vs tors. theta energy: -34.909 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: 9, replica: 8 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -484.550011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.550011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.104511 (E_RNA) where: Base-Base interactions energy: -361.844 where: short stacking energy: -131.957 Base-Backbone interact. energy: -0.441 local terms energy: -123.819767 where: bonds (distance) C4'-P energy: -21.336 bonds (distance) P-C4' energy: -19.906 flat angles C4'-P-C4' energy: -25.215 flat angles P-C4'-P energy: -18.668 tors. eta vs tors. theta energy: -38.694 Dist. restrs. and SS energy: 1.554 (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: 3 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -474.018009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.018009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.742171 (E_RNA) where: Base-Base interactions energy: -360.081 where: short stacking energy: -132.189 Base-Backbone interact. energy: -0.272 local terms energy: -115.388728 where: bonds (distance) C4'-P energy: -17.537 bonds (distance) P-C4' energy: -19.332 flat angles C4'-P-C4' energy: -27.027 flat angles P-C4'-P energy: -14.984 tors. eta vs tors. theta energy: -36.509 Dist. restrs. and SS energy: 1.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -602.864319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.864319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.100421 (E_RNA) where: Base-Base interactions energy: -433.077 where: short stacking energy: -172.586 Base-Backbone interact. energy: -0.833 local terms energy: -169.190756 where: bonds (distance) C4'-P energy: -32.838 bonds (distance) P-C4' energy: -31.808 flat angles C4'-P-C4' energy: -34.406 flat angles P-C4'-P energy: -19.972 tors. eta vs tors. theta energy: -50.167 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: 301 Temperature: 0.950000 Total energy: -600.356307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.356307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.534050 (E_RNA) where: Base-Base interactions energy: -442.520 where: short stacking energy: -172.423 Base-Backbone interact. energy: -0.001 local terms energy: -158.357944 where: bonds (distance) C4'-P energy: -24.562 bonds (distance) P-C4' energy: -31.879 flat angles C4'-P-C4' energy: -30.294 flat angles P-C4'-P energy: -21.450 tors. eta vs tors. theta energy: -50.173 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.344 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -584.985554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.985554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.136631 (E_RNA) where: Base-Base interactions energy: -436.115 where: short stacking energy: -159.452 Base-Backbone interact. energy: -0.007 local terms energy: -149.014504 where: bonds (distance) C4'-P energy: -22.688 bonds (distance) P-C4' energy: -25.684 flat angles C4'-P-C4' energy: -29.800 flat angles P-C4'-P energy: -20.847 tors. eta vs tors. theta energy: -49.994 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: 5 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -587.614239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.614239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.060685 (E_RNA) where: Base-Base interactions energy: -432.762 where: short stacking energy: -167.288 Base-Backbone interact. energy: -0.042 local terms energy: -156.479944 where: bonds (distance) C4'-P energy: -26.071 bonds (distance) P-C4' energy: -25.880 flat angles C4'-P-C4' energy: -28.262 flat angles P-C4'-P energy: -24.876 tors. eta vs tors. theta energy: -51.389 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.223 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -568.947693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.947693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.260711 (E_RNA) where: Base-Base interactions energy: -420.952 where: short stacking energy: -164.106 Base-Backbone interact. energy: -0.122 local terms energy: -148.186725 where: bonds (distance) C4'-P energy: -24.246 bonds (distance) P-C4' energy: -22.751 flat angles C4'-P-C4' energy: -27.929 flat angles P-C4'-P energy: -25.108 tors. eta vs tors. theta energy: -48.152 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -579.091162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.091162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.311974 (E_RNA) where: Base-Base interactions energy: -425.500 where: short stacking energy: -166.196 Base-Backbone interact. energy: -0.001 local terms energy: -154.801982 where: bonds (distance) C4'-P energy: -22.941 bonds (distance) P-C4' energy: -30.792 flat angles C4'-P-C4' energy: -31.002 flat angles P-C4'-P energy: -22.719 tors. eta vs tors. theta energy: -47.348 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.991 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -537.062382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.062382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.687079 (E_RNA) where: Base-Base interactions energy: -399.938 where: short stacking energy: -147.398 Base-Backbone interact. energy: 0.563 local terms energy: -139.312410 where: bonds (distance) C4'-P energy: -19.868 bonds (distance) P-C4' energy: -31.617 flat angles C4'-P-C4' energy: -29.870 flat angles P-C4'-P energy: -16.421 tors. eta vs tors. theta energy: -41.536 Dist. restrs. and SS energy: 1.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -518.082215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.082215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.846747 (E_RNA) where: Base-Base interactions energy: -388.842 where: short stacking energy: -143.920 Base-Backbone interact. energy: -0.087 local terms energy: -129.917191 where: bonds (distance) C4'-P energy: -25.006 bonds (distance) P-C4' energy: -18.383 flat angles C4'-P-C4' energy: -29.929 flat angles P-C4'-P energy: -20.167 tors. eta vs tors. theta energy: -36.431 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: 9, replica: 2 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -480.960439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.960439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.063624 (E_RNA) where: Base-Base interactions energy: -364.437 where: short stacking energy: -133.653 Base-Backbone interact. energy: 3.281 local terms energy: -121.908081 where: bonds (distance) C4'-P energy: -24.561 bonds (distance) P-C4' energy: -21.102 flat angles C4'-P-C4' energy: -20.986 flat angles P-C4'-P energy: -17.527 tors. eta vs tors. theta energy: -37.732 Dist. restrs. and SS energy: 2.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -475.262259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.262259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.500804 (E_RNA) where: Base-Base interactions energy: -350.185 where: short stacking energy: -128.827 Base-Backbone interact. energy: 1.573 local terms energy: -129.888740 where: bonds (distance) C4'-P energy: -12.752 bonds (distance) P-C4' energy: -28.456 flat angles C4'-P-C4' energy: -28.014 flat angles P-C4'-P energy: -18.840 tors. eta vs tors. theta energy: -41.827 Dist. restrs. and SS energy: 3.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -607.881866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.881866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.224560 (E_RNA) where: Base-Base interactions energy: -437.110 where: short stacking energy: -173.060 Base-Backbone interact. energy: -0.002 local terms energy: -171.112205 where: bonds (distance) C4'-P energy: -25.120 bonds (distance) P-C4' energy: -30.417 flat angles C4'-P-C4' energy: -35.051 flat angles P-C4'-P energy: -28.888 tors. eta vs tors. theta energy: -51.636 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: 4 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -593.122173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.122173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.489258 (E_RNA) where: Base-Base interactions energy: -437.014 where: short stacking energy: -165.886 Base-Backbone interact. energy: -0.003 local terms energy: -156.471526 where: bonds (distance) C4'-P energy: -23.152 bonds (distance) P-C4' energy: -34.894 flat angles C4'-P-C4' energy: -28.035 flat angles P-C4'-P energy: -21.318 tors. eta vs tors. theta energy: -49.072 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: 5 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -595.009619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.009619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.151987 (E_RNA) where: Base-Base interactions energy: -425.021 where: short stacking energy: -169.676 Base-Backbone interact. energy: -0.003 local terms energy: -170.127987 where: bonds (distance) C4'-P energy: -28.649 bonds (distance) P-C4' energy: -29.257 flat angles C4'-P-C4' energy: -32.928 flat angles P-C4'-P energy: -28.083 tors. eta vs tors. theta energy: -51.211 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -579.753024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.753024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.028913 (E_RNA) where: Base-Base interactions energy: -426.742 where: short stacking energy: -165.720 Base-Backbone interact. energy: -0.162 local terms energy: -153.124671 where: bonds (distance) C4'-P energy: -22.878 bonds (distance) P-C4' energy: -28.893 flat angles C4'-P-C4' energy: -30.747 flat angles P-C4'-P energy: -22.819 tors. eta vs tors. theta energy: -47.788 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: 7 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -584.269514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.269514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.445264 (E_RNA) where: Base-Base interactions energy: -426.203 where: short stacking energy: -160.507 Base-Backbone interact. energy: -0.280 local terms energy: -159.384243 where: bonds (distance) C4'-P energy: -28.781 bonds (distance) P-C4' energy: -23.304 flat angles C4'-P-C4' energy: -32.061 flat angles P-C4'-P energy: -22.331 tors. eta vs tors. theta energy: -52.907 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.422 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -569.987334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.987334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.103615 (E_RNA) where: Base-Base interactions energy: -416.911 where: short stacking energy: -155.081 Base-Backbone interact. energy: -0.005 local terms energy: -153.187080 where: bonds (distance) C4'-P energy: -21.161 bonds (distance) P-C4' energy: -29.050 flat angles C4'-P-C4' energy: -32.631 flat angles P-C4'-P energy: -21.561 tors. eta vs tors. theta energy: -48.784 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: 7, replica: 8 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -531.052675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.052675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.499825 (E_RNA) where: Base-Base interactions energy: -391.987 where: short stacking energy: -148.605 Base-Backbone interact. energy: -0.097 local terms energy: -139.414971 where: bonds (distance) C4'-P energy: -25.694 bonds (distance) P-C4' energy: -24.927 flat angles C4'-P-C4' energy: -27.862 flat angles P-C4'-P energy: -19.401 tors. eta vs tors. theta energy: -41.531 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: 8, replica: 6 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -517.570992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.570992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.121982 (E_RNA) where: Base-Base interactions energy: -384.391 where: short stacking energy: -142.343 Base-Backbone interact. energy: 2.988 local terms energy: -139.718277 where: bonds (distance) C4'-P energy: -27.419 bonds (distance) P-C4' energy: -22.137 flat angles C4'-P-C4' energy: -29.615 flat angles P-C4'-P energy: -17.552 tors. eta vs tors. theta energy: -42.995 Dist. restrs. and SS energy: 3.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -494.911153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.911153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.110078 (E_RNA) where: Base-Base interactions energy: -357.788 where: short stacking energy: -131.129 Base-Backbone interact. energy: -0.624 local terms energy: -139.697489 where: bonds (distance) C4'-P energy: -28.880 bonds (distance) P-C4' energy: -30.135 flat angles C4'-P-C4' energy: -26.336 flat angles P-C4'-P energy: -16.834 tors. eta vs tors. theta energy: -37.513 Dist. restrs. and SS energy: 3.199 (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: 2 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -492.508117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.508117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.274275 (E_RNA) where: Base-Base interactions energy: -371.839 where: short stacking energy: -133.681 Base-Backbone interact. energy: 0.167 local terms energy: -121.601941 where: bonds (distance) C4'-P energy: -21.465 bonds (distance) P-C4' energy: -24.671 flat angles C4'-P-C4' energy: -22.932 flat angles P-C4'-P energy: -16.014 tors. eta vs tors. theta energy: -36.520 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -601.775073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.775073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.986782 (E_RNA) where: Base-Base interactions energy: -439.213 where: short stacking energy: -171.276 Base-Backbone interact. energy: -0.001 local terms energy: -164.032934 where: bonds (distance) C4'-P energy: -34.275 bonds (distance) P-C4' energy: -27.151 flat angles C4'-P-C4' energy: -31.246 flat angles P-C4'-P energy: -23.074 tors. eta vs tors. theta energy: -48.287 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.260 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -605.834031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.834031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.958951 (E_RNA) where: Base-Base interactions energy: -443.377 where: short stacking energy: -172.273 Base-Backbone interact. energy: -0.001 local terms energy: -162.580670 where: bonds (distance) C4'-P energy: -24.858 bonds (distance) P-C4' energy: -23.792 flat angles C4'-P-C4' energy: -35.712 flat angles P-C4'-P energy: -26.879 tors. eta vs tors. theta energy: -51.339 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -589.116608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.116608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.857693 (E_RNA) where: Base-Base interactions energy: -427.130 where: short stacking energy: -168.720 Base-Backbone interact. energy: -0.039 local terms energy: -162.688341 where: bonds (distance) C4'-P energy: -24.733 bonds (distance) P-C4' energy: -30.369 flat angles C4'-P-C4' energy: -33.728 flat angles P-C4'-P energy: -21.334 tors. eta vs tors. theta energy: -52.525 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -581.063395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.063395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.686123 (E_RNA) where: Base-Base interactions energy: -421.015 where: short stacking energy: -167.716 Base-Backbone interact. energy: 0.343 local terms energy: -161.463354 where: bonds (distance) C4'-P energy: -28.230 bonds (distance) P-C4' energy: -25.141 flat angles C4'-P-C4' energy: -31.769 flat angles P-C4'-P energy: -26.330 tors. eta vs tors. theta energy: -49.994 Dist. restrs. and SS energy: 0.623 (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: 10 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -583.312870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.312870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.569175 (E_RNA) where: Base-Base interactions energy: -439.589 where: short stacking energy: -172.222 Base-Backbone interact. energy: -0.245 local terms energy: -144.074341 where: bonds (distance) C4'-P energy: -28.077 bonds (distance) P-C4' energy: -13.212 flat angles C4'-P-C4' energy: -32.369 flat angles P-C4'-P energy: -22.196 tors. eta vs tors. theta energy: -48.221 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.339 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -567.135452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.135452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.381000 (E_RNA) where: Base-Base interactions energy: -426.113 where: short stacking energy: -168.079 Base-Backbone interact. energy: -0.044 local terms energy: -141.223867 where: bonds (distance) C4'-P energy: -25.519 bonds (distance) P-C4' energy: -22.348 flat angles C4'-P-C4' energy: -23.354 flat angles P-C4'-P energy: -20.776 tors. eta vs tors. theta energy: -49.226 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: 8 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -531.271523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.271523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.153359 (E_RNA) where: Base-Base interactions energy: -399.062 where: short stacking energy: -151.054 Base-Backbone interact. energy: -0.933 local terms energy: -132.158311 where: bonds (distance) C4'-P energy: -20.859 bonds (distance) P-C4' energy: -24.814 flat angles C4'-P-C4' energy: -25.862 flat angles P-C4'-P energy: -21.227 tors. eta vs tors. theta energy: -39.397 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -517.995507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.995507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.306224 (E_RNA) where: Base-Base interactions energy: -391.817 where: short stacking energy: -146.082 Base-Backbone interact. energy: 2.943 local terms energy: -129.431529 where: bonds (distance) C4'-P energy: -16.861 bonds (distance) P-C4' energy: -24.117 flat angles C4'-P-C4' energy: -29.020 flat angles P-C4'-P energy: -20.560 tors. eta vs tors. theta energy: -38.873 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: 3 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -490.598541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.598541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.700057 (E_RNA) where: Base-Base interactions energy: -359.744 where: short stacking energy: -135.871 Base-Backbone interact. energy: 0.101 local terms energy: -133.057672 where: bonds (distance) C4'-P energy: -28.033 bonds (distance) P-C4' energy: -24.912 flat angles C4'-P-C4' energy: -26.239 flat angles P-C4'-P energy: -13.332 tors. eta vs tors. theta energy: -40.540 Dist. restrs. and SS energy: 2.102 (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: 2 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -496.650897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.650897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.430729 (E_RNA) where: Base-Base interactions energy: -373.359 where: short stacking energy: -135.655 Base-Backbone interact. energy: -0.567 local terms energy: -124.504652 where: bonds (distance) C4'-P energy: -19.284 bonds (distance) P-C4' energy: -28.132 flat angles C4'-P-C4' energy: -21.182 flat angles P-C4'-P energy: -18.869 tors. eta vs tors. theta energy: -37.037 Dist. restrs. and SS energy: 1.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -612.881430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.881430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.022543 (E_RNA) where: Base-Base interactions energy: -444.844 where: short stacking energy: -172.014 Base-Backbone interact. energy: -0.001 local terms energy: -168.177809 where: bonds (distance) C4'-P energy: -28.866 bonds (distance) P-C4' energy: -30.227 flat angles C4'-P-C4' energy: -31.796 flat angles P-C4'-P energy: -27.443 tors. eta vs tors. theta energy: -49.845 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: 1 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -591.803836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.803836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.062184 (E_RNA) where: Base-Base interactions energy: -438.044 where: short stacking energy: -167.332 Base-Backbone interact. energy: -0.002 local terms energy: -155.975472 where: bonds (distance) C4'-P energy: -27.001 bonds (distance) P-C4' energy: -26.258 flat angles C4'-P-C4' energy: -31.907 flat angles P-C4'-P energy: -24.106 tors. eta vs tors. theta energy: -46.704 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.959 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -585.591289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.591289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.850586 (E_RNA) where: Base-Base interactions energy: -422.473 where: short stacking energy: -165.537 Base-Backbone interact. energy: -0.049 local terms energy: -165.201628 where: bonds (distance) C4'-P energy: -25.713 bonds (distance) P-C4' energy: -31.429 flat angles C4'-P-C4' energy: -31.285 flat angles P-C4'-P energy: -27.122 tors. eta vs tors. theta energy: -49.653 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.873 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -571.104115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.104115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.625203 (E_RNA) where: Base-Base interactions energy: -423.734 where: short stacking energy: -168.877 Base-Backbone interact. energy: -0.595 local terms energy: -149.040837 where: bonds (distance) C4'-P energy: -23.525 bonds (distance) P-C4' energy: -28.736 flat angles C4'-P-C4' energy: -30.230 flat angles P-C4'-P energy: -20.538 tors. eta vs tors. theta energy: -46.012 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.745 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -583.393233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.393233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.813156 (E_RNA) where: Base-Base interactions energy: -423.731 where: short stacking energy: -163.118 Base-Backbone interact. energy: -0.127 local terms energy: -159.955196 where: bonds (distance) C4'-P energy: -27.539 bonds (distance) P-C4' energy: -24.224 flat angles C4'-P-C4' energy: -34.049 flat angles P-C4'-P energy: -24.316 tors. eta vs tors. theta energy: -49.826 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -572.647153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.647153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.375497 (E_RNA) where: Base-Base interactions energy: -423.863 where: short stacking energy: -155.134 Base-Backbone interact. energy: -0.049 local terms energy: -149.463381 where: bonds (distance) C4'-P energy: -25.242 bonds (distance) P-C4' energy: -24.485 flat angles C4'-P-C4' energy: -31.730 flat angles P-C4'-P energy: -17.076 tors. eta vs tors. theta energy: -50.931 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: 6 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -526.542104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.542104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.018729 (E_RNA) where: Base-Base interactions energy: -401.302 where: short stacking energy: -155.655 Base-Backbone interact. energy: 0.635 local terms energy: -126.351314 where: bonds (distance) C4'-P energy: -23.537 bonds (distance) P-C4' energy: -14.791 flat angles C4'-P-C4' energy: -27.074 flat angles P-C4'-P energy: -20.499 tors. eta vs tors. theta energy: -40.450 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: 8, replica: 8 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -504.014147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.014147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.755077 (E_RNA) where: Base-Base interactions energy: -372.380 where: short stacking energy: -134.686 Base-Backbone interact. energy: 0.558 local terms energy: -133.184030 where: bonds (distance) C4'-P energy: -25.873 bonds (distance) P-C4' energy: -22.951 flat angles C4'-P-C4' energy: -26.834 flat angles P-C4'-P energy: -18.169 tors. eta vs tors. theta energy: -39.357 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -497.291370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.291370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.800195 (E_RNA) where: Base-Base interactions energy: -374.731 where: short stacking energy: -135.339 Base-Backbone interact. energy: -0.441 local terms energy: -123.628305 where: bonds (distance) C4'-P energy: -20.987 bonds (distance) P-C4' energy: -26.025 flat angles C4'-P-C4' energy: -26.854 flat angles P-C4'-P energy: -14.048 tors. eta vs tors. theta energy: -35.714 Dist. restrs. and SS energy: 1.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -500.494993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.494993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.262119 (E_RNA) where: Base-Base interactions energy: -368.380 where: short stacking energy: -135.852 Base-Backbone interact. energy: -1.603 local terms energy: -131.279546 where: bonds (distance) C4'-P energy: -22.609 bonds (distance) P-C4' energy: -18.919 flat angles C4'-P-C4' energy: -28.300 flat angles P-C4'-P energy: -21.367 tors. eta vs tors. theta energy: -40.084 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -605.605434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.605434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.925504 (E_RNA) where: Base-Base interactions energy: -444.497 where: short stacking energy: -171.935 Base-Backbone interact. energy: -0.001 local terms energy: -161.427875 where: bonds (distance) C4'-P energy: -22.740 bonds (distance) P-C4' energy: -31.479 flat angles C4'-P-C4' energy: -32.961 flat angles P-C4'-P energy: -23.838 tors. eta vs tors. theta energy: -50.409 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -593.870785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.870785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.109578 (E_RNA) where: Base-Base interactions energy: -433.113 where: short stacking energy: -174.233 Base-Backbone interact. energy: -0.168 local terms energy: -162.660684 where: bonds (distance) C4'-P energy: -30.800 bonds (distance) P-C4' energy: -25.278 flat angles C4'-P-C4' energy: -32.761 flat angles P-C4'-P energy: -24.491 tors. eta vs tors. theta energy: -49.330 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.833 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -584.698562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.698562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.088969 (E_RNA) where: Base-Base interactions energy: -429.189 where: short stacking energy: -164.729 Base-Backbone interact. energy: -0.001 local terms energy: -155.899336 where: bonds (distance) C4'-P energy: -25.873 bonds (distance) P-C4' energy: -27.201 flat angles C4'-P-C4' energy: -33.446 flat angles P-C4'-P energy: -22.373 tors. eta vs tors. theta energy: -47.006 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -584.355001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.355001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.890728 (E_RNA) where: Base-Base interactions energy: -425.251 where: short stacking energy: -163.975 Base-Backbone interact. energy: -0.000 local terms energy: -159.639804 where: bonds (distance) C4'-P energy: -31.048 bonds (distance) P-C4' energy: -25.075 flat angles C4'-P-C4' energy: -30.860 flat angles P-C4'-P energy: -24.367 tors. eta vs tors. theta energy: -48.290 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: 5, replica: 7 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -575.915022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.915022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.249813 (E_RNA) where: Base-Base interactions energy: -424.221 where: short stacking energy: -167.409 Base-Backbone interact. energy: -0.013 local terms energy: -152.385793 where: bonds (distance) C4'-P energy: -23.535 bonds (distance) P-C4' energy: -28.312 flat angles C4'-P-C4' energy: -32.041 flat angles P-C4'-P energy: -23.143 tors. eta vs tors. theta energy: -45.355 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.370 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -565.387571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.387571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.544551 (E_RNA) where: Base-Base interactions energy: -425.109 where: short stacking energy: -162.542 Base-Backbone interact. energy: -0.001 local terms energy: -140.434782 where: bonds (distance) C4'-P energy: -16.611 bonds (distance) P-C4' energy: -29.603 flat angles C4'-P-C4' energy: -24.335 flat angles P-C4'-P energy: -21.571 tors. eta vs tors. theta energy: -48.314 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -535.506941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.506941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.083991 (E_RNA) where: Base-Base interactions energy: -390.068 where: short stacking energy: -143.552 Base-Backbone interact. energy: -0.287 local terms energy: -147.728454 where: bonds (distance) C4'-P energy: -24.836 bonds (distance) P-C4' energy: -27.044 flat angles C4'-P-C4' energy: -32.567 flat angles P-C4'-P energy: -22.723 tors. eta vs tors. theta energy: -40.558 Dist. restrs. and SS energy: 2.577 (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: 8 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -507.151392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.151392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.852361 (E_RNA) where: Base-Base interactions energy: -377.461 where: short stacking energy: -139.854 Base-Backbone interact. energy: 0.917 local terms energy: -131.329264 where: bonds (distance) C4'-P energy: -20.467 bonds (distance) P-C4' energy: -32.123 flat angles C4'-P-C4' energy: -26.301 flat angles P-C4'-P energy: -15.480 tors. eta vs tors. theta energy: -36.958 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -465.518473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.518473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.506326 (E_RNA) where: Base-Base interactions energy: -354.097 where: short stacking energy: -126.685 Base-Backbone interact. energy: -0.988 local terms energy: -115.421150 where: bonds (distance) C4'-P energy: -15.740 bonds (distance) P-C4' energy: -18.240 flat angles C4'-P-C4' energy: -22.939 flat angles P-C4'-P energy: -18.807 tors. eta vs tors. theta energy: -39.695 Dist. restrs. and SS energy: 4.988 (S_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: 305 Temperature: 1.350000 Total energy: -481.148251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.148251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.986589 (E_RNA) where: Base-Base interactions energy: -348.842 where: short stacking energy: -129.123 Base-Backbone interact. energy: -0.499 local terms energy: -134.645301 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -18.653 flat angles C4'-P-C4' energy: -29.654 flat angles P-C4'-P energy: -22.268 tors. eta vs tors. theta energy: -41.156 Dist. restrs. and SS energy: 2.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -602.736881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.736881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.931241 (E_RNA) where: Base-Base interactions energy: -438.510 where: short stacking energy: -169.651 Base-Backbone interact. energy: -0.003 local terms energy: -164.418493 where: bonds (distance) C4'-P energy: -30.967 bonds (distance) P-C4' energy: -26.101 flat angles C4'-P-C4' energy: -33.035 flat angles P-C4'-P energy: -24.285 tors. eta vs tors. theta energy: -50.031 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: 4 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -595.487373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.487373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.738095 (E_RNA) where: Base-Base interactions energy: -426.706 where: short stacking energy: -162.890 Base-Backbone interact. energy: -0.000 local terms energy: -169.209453 where: bonds (distance) C4'-P energy: -27.973 bonds (distance) P-C4' energy: -32.067 flat angles C4'-P-C4' energy: -33.409 flat angles P-C4'-P energy: -25.246 tors. eta vs tors. theta energy: -50.514 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -595.755222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.755222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.998752 (E_RNA) where: Base-Base interactions energy: -433.388 where: short stacking energy: -168.238 Base-Backbone interact. energy: -0.002 local terms energy: -162.608834 where: bonds (distance) C4'-P energy: -27.468 bonds (distance) P-C4' energy: -29.512 flat angles C4'-P-C4' energy: -34.697 flat angles P-C4'-P energy: -23.019 tors. eta vs tors. theta energy: -47.913 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -576.219343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.219343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.341650 (E_RNA) where: Base-Base interactions energy: -433.080 where: short stacking energy: -167.369 Base-Backbone interact. energy: -0.005 local terms energy: -144.623142 where: bonds (distance) C4'-P energy: -17.636 bonds (distance) P-C4' energy: -28.812 flat angles C4'-P-C4' energy: -26.408 flat angles P-C4'-P energy: -24.218 tors. eta vs tors. theta energy: -47.550 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.366 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -572.348012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.348012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.948326 (E_RNA) where: Base-Base interactions energy: -414.083 where: short stacking energy: -159.485 Base-Backbone interact. energy: -0.001 local terms energy: -158.863952 where: bonds (distance) C4'-P energy: -27.326 bonds (distance) P-C4' energy: -30.407 flat angles C4'-P-C4' energy: -30.726 flat angles P-C4'-P energy: -21.256 tors. eta vs tors. theta energy: -49.149 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: 10 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -575.551543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.551543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.738926 (E_RNA) where: Base-Base interactions energy: -426.748 where: short stacking energy: -163.860 Base-Backbone interact. energy: -0.002 local terms energy: -149.585545 where: bonds (distance) C4'-P energy: -22.684 bonds (distance) P-C4' energy: -22.223 flat angles C4'-P-C4' energy: -30.988 flat angles P-C4'-P energy: -25.560 tors. eta vs tors. theta energy: -48.131 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.596 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -519.711716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.711716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.572624 (E_RNA) where: Base-Base interactions energy: -396.534 where: short stacking energy: -148.306 Base-Backbone interact. energy: 2.497 local terms energy: -126.536015 where: bonds (distance) C4'-P energy: -20.576 bonds (distance) P-C4' energy: -28.989 flat angles C4'-P-C4' energy: -22.986 flat angles P-C4'-P energy: -14.174 tors. eta vs tors. theta energy: -39.812 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -525.054807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.054807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.065259 (E_RNA) where: Base-Base interactions energy: -392.385 where: short stacking energy: -150.114 Base-Backbone interact. energy: 4.236 local terms energy: -137.916041 where: bonds (distance) C4'-P energy: -24.365 bonds (distance) P-C4' energy: -24.094 flat angles C4'-P-C4' energy: -26.628 flat angles P-C4'-P energy: -23.773 tors. eta vs tors. theta energy: -39.055 Dist. restrs. and SS energy: 1.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -490.546315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.546315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.914809 (E_RNA) where: Base-Base interactions energy: -367.529 where: short stacking energy: -140.043 Base-Backbone interact. energy: -1.059 local terms energy: -126.928635 where: bonds (distance) C4'-P energy: -21.942 bonds (distance) P-C4' energy: -20.778 flat angles C4'-P-C4' energy: -29.051 flat angles P-C4'-P energy: -17.486 tors. eta vs tors. theta energy: -37.673 Dist. restrs. and SS energy: 4.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.602 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -479.330162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.330162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.779205 (E_RNA) where: Base-Base interactions energy: -354.814 where: short stacking energy: -137.639 Base-Backbone interact. energy: -0.016 local terms energy: -129.949208 where: bonds (distance) C4'-P energy: -16.336 bonds (distance) P-C4' energy: -28.409 flat angles C4'-P-C4' energy: -29.746 flat angles P-C4'-P energy: -20.345 tors. eta vs tors. theta energy: -35.113 Dist. restrs. and SS energy: 5.449 (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: 5 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -604.873995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.873995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.018079 (E_RNA) where: Base-Base interactions energy: -435.347 where: short stacking energy: -171.939 Base-Backbone interact. energy: -0.043 local terms energy: -171.284766 where: bonds (distance) C4'-P energy: -29.706 bonds (distance) P-C4' energy: -28.087 flat angles C4'-P-C4' energy: -35.738 flat angles P-C4'-P energy: -26.556 tors. eta vs tors. theta energy: -51.199 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.657 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -603.359996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.359996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.531585 (E_RNA) where: Base-Base interactions energy: -443.776 where: short stacking energy: -174.158 Base-Backbone interact. energy: -0.000 local terms energy: -159.754708 where: bonds (distance) C4'-P energy: -21.225 bonds (distance) P-C4' energy: -30.777 flat angles C4'-P-C4' energy: -35.325 flat angles P-C4'-P energy: -21.822 tors. eta vs tors. theta energy: -50.605 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: 4 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -592.403379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.403379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.507222 (E_RNA) where: Base-Base interactions energy: -433.345 where: short stacking energy: -166.340 Base-Backbone interact. energy: -0.004 local terms energy: -159.157993 where: bonds (distance) C4'-P energy: -27.965 bonds (distance) P-C4' energy: -26.987 flat angles C4'-P-C4' energy: -31.752 flat angles P-C4'-P energy: -23.200 tors. eta vs tors. theta energy: -49.253 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -588.573676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.573676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.701635 (E_RNA) where: Base-Base interactions energy: -435.305 where: short stacking energy: -170.075 Base-Backbone interact. energy: -0.000 local terms energy: -153.396320 where: bonds (distance) C4'-P energy: -20.535 bonds (distance) P-C4' energy: -27.427 flat angles C4'-P-C4' energy: -32.914 flat angles P-C4'-P energy: -22.836 tors. eta vs tors. theta energy: -49.685 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: 1 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -580.065612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.065612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.233685 (E_RNA) where: Base-Base interactions energy: -424.581 where: short stacking energy: -152.420 Base-Backbone interact. energy: -0.001 local terms energy: -155.652164 where: bonds (distance) C4'-P energy: -25.564 bonds (distance) P-C4' energy: -30.840 flat angles C4'-P-C4' energy: -30.109 flat angles P-C4'-P energy: -21.105 tors. eta vs tors. theta energy: -48.034 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: 10 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -568.300595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.300595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.572833 (E_RNA) where: Base-Base interactions energy: -412.114 where: short stacking energy: -156.097 Base-Backbone interact. energy: -0.000 local terms energy: -156.773793 where: bonds (distance) C4'-P energy: -26.839 bonds (distance) P-C4' energy: -25.623 flat angles C4'-P-C4' energy: -33.648 flat angles P-C4'-P energy: -23.517 tors. eta vs tors. theta energy: -47.146 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.316 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -538.764946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.764946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.011482 (E_RNA) where: Base-Base interactions energy: -394.151 where: short stacking energy: -149.444 Base-Backbone interact. energy: 2.933 local terms energy: -147.793495 where: bonds (distance) C4'-P energy: -27.898 bonds (distance) P-C4' energy: -29.520 flat angles C4'-P-C4' energy: -28.109 flat angles P-C4'-P energy: -23.307 tors. eta vs tors. theta energy: -38.960 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -530.232409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.232409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.535354 (E_RNA) where: Base-Base interactions energy: -393.639 where: short stacking energy: -142.097 Base-Backbone interact. energy: 0.147 local terms energy: -137.043323 where: bonds (distance) C4'-P energy: -25.865 bonds (distance) P-C4' energy: -24.979 flat angles C4'-P-C4' energy: -29.257 flat angles P-C4'-P energy: -17.170 tors. eta vs tors. theta energy: -39.772 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -487.355407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.355407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.732866 (E_RNA) where: Base-Base interactions energy: -375.275 where: short stacking energy: -129.489 Base-Backbone interact. energy: -0.234 local terms energy: -113.224247 where: bonds (distance) C4'-P energy: -17.288 bonds (distance) P-C4' energy: -23.756 flat angles C4'-P-C4' energy: -18.080 flat angles P-C4'-P energy: -15.344 tors. eta vs tors. theta energy: -38.757 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: 3 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -466.913370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.913370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.398498 (E_RNA) where: Base-Base interactions energy: -336.762 where: short stacking energy: -132.173 Base-Backbone interact. energy: -0.706 local terms energy: -135.930995 where: bonds (distance) C4'-P energy: -26.521 bonds (distance) P-C4' energy: -21.238 flat angles C4'-P-C4' energy: -29.038 flat angles P-C4'-P energy: -21.263 tors. eta vs tors. theta energy: -37.871 Dist. restrs. and SS energy: 6.485 (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: 9 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -603.473765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.473765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.855364 (E_RNA) where: Base-Base interactions energy: -441.452 where: short stacking energy: -176.832 Base-Backbone interact. energy: -0.218 local terms energy: -162.185274 where: bonds (distance) C4'-P energy: -24.522 bonds (distance) P-C4' energy: -26.636 flat angles C4'-P-C4' energy: -33.721 flat angles P-C4'-P energy: -26.063 tors. eta vs tors. theta energy: -51.242 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: 2, replica: 5 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -601.544578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.544578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.875755 (E_RNA) where: Base-Base interactions energy: -443.062 where: short stacking energy: -173.914 Base-Backbone interact. energy: -0.001 local terms energy: -158.812879 where: bonds (distance) C4'-P energy: -24.023 bonds (distance) P-C4' energy: -25.681 flat angles C4'-P-C4' energy: -34.054 flat angles P-C4'-P energy: -21.640 tors. eta vs tors. theta energy: -53.415 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: 4 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -594.332244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.332244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.538514 (E_RNA) where: Base-Base interactions energy: -435.889 where: short stacking energy: -168.786 Base-Backbone interact. energy: -0.575 local terms energy: -158.235529 where: bonds (distance) C4'-P energy: -30.439 bonds (distance) P-C4' energy: -27.832 flat angles C4'-P-C4' energy: -28.413 flat angles P-C4'-P energy: -20.129 tors. eta vs tors. theta energy: -51.422 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -589.279403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.279403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.425568 (E_RNA) where: Base-Base interactions energy: -432.916 where: short stacking energy: -169.506 Base-Backbone interact. energy: -0.120 local terms energy: -156.389558 where: bonds (distance) C4'-P energy: -24.005 bonds (distance) P-C4' energy: -26.713 flat angles C4'-P-C4' energy: -31.429 flat angles P-C4'-P energy: -22.525 tors. eta vs tors. theta energy: -51.717 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: 10 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -577.330043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.330043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.990219 (E_RNA) where: Base-Base interactions energy: -416.877 where: short stacking energy: -160.190 Base-Backbone interact. energy: -0.147 local terms energy: -161.215106 where: bonds (distance) C4'-P energy: -31.061 bonds (distance) P-C4' energy: -25.949 flat angles C4'-P-C4' energy: -35.029 flat angles P-C4'-P energy: -19.418 tors. eta vs tors. theta energy: -49.758 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -575.349000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.349000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.630643 (E_RNA) where: Base-Base interactions energy: -419.384 where: short stacking energy: -159.973 Base-Backbone interact. energy: -0.005 local terms energy: -156.240895 where: bonds (distance) C4'-P energy: -28.255 bonds (distance) P-C4' energy: -29.425 flat angles C4'-P-C4' energy: -30.231 flat angles P-C4'-P energy: -17.314 tors. eta vs tors. theta energy: -51.015 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: 7, replica: 6 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -527.034845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.034845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.187598 (E_RNA) where: Base-Base interactions energy: -393.727 where: short stacking energy: -147.821 Base-Backbone interact. energy: 0.484 local terms energy: -133.944742 where: bonds (distance) C4'-P energy: -25.594 bonds (distance) P-C4' energy: -27.966 flat angles C4'-P-C4' energy: -27.291 flat angles P-C4'-P energy: -14.203 tors. eta vs tors. theta energy: -38.891 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -524.980936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.980936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.324333 (E_RNA) where: Base-Base interactions energy: -396.353 where: short stacking energy: -144.723 Base-Backbone interact. energy: 2.680 local terms energy: -131.842271 where: bonds (distance) C4'-P energy: -24.400 bonds (distance) P-C4' energy: -21.809 flat angles C4'-P-C4' energy: -20.839 flat angles P-C4'-P energy: -26.912 tors. eta vs tors. theta energy: -37.882 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -482.035078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.035078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.618996 (E_RNA) where: Base-Base interactions energy: -351.205 where: short stacking energy: -120.177 Base-Backbone interact. energy: -0.198 local terms energy: -132.215317 where: bonds (distance) C4'-P energy: -19.331 bonds (distance) P-C4' energy: -30.432 flat angles C4'-P-C4' energy: -27.602 flat angles P-C4'-P energy: -18.139 tors. eta vs tors. theta energy: -36.712 Dist. restrs. and SS energy: 1.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -498.967353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.967353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.464395 (E_RNA) where: Base-Base interactions energy: -377.868 where: short stacking energy: -147.074 Base-Backbone interact. energy: 0.209 local terms energy: -121.805648 where: bonds (distance) C4'-P energy: -10.828 bonds (distance) P-C4' energy: -26.027 flat angles C4'-P-C4' energy: -24.174 flat angles P-C4'-P energy: -22.041 tors. eta vs tors. theta energy: -38.735 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: 1, replica: 9 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -605.929105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.929105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.126265 (E_RNA) where: Base-Base interactions energy: -443.298 where: short stacking energy: -171.948 Base-Backbone interact. energy: -0.123 local terms energy: -162.705043 where: bonds (distance) C4'-P energy: -27.814 bonds (distance) P-C4' energy: -27.042 flat angles C4'-P-C4' energy: -34.088 flat angles P-C4'-P energy: -22.344 tors. eta vs tors. theta energy: -51.418 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: 4 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -600.454917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.454917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.697445 (E_RNA) where: Base-Base interactions energy: -443.041 where: short stacking energy: -170.807 Base-Backbone interact. energy: -0.003 local terms energy: -159.368761 where: bonds (distance) C4'-P energy: -23.923 bonds (distance) P-C4' energy: -25.829 flat angles C4'-P-C4' energy: -34.004 flat angles P-C4'-P energy: -25.297 tors. eta vs tors. theta energy: -50.316 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.715 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -591.737233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.737233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.840247 (E_RNA) where: Base-Base interactions energy: -436.422 where: short stacking energy: -164.820 Base-Backbone interact. energy: 0.455 local terms energy: -155.874035 where: bonds (distance) C4'-P energy: -29.201 bonds (distance) P-C4' energy: -27.586 flat angles C4'-P-C4' energy: -26.792 flat angles P-C4'-P energy: -23.696 tors. eta vs tors. theta energy: -48.599 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: 10 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -584.878397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.878397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.182084 (E_RNA) where: Base-Base interactions energy: -425.661 where: short stacking energy: -169.821 Base-Backbone interact. energy: -0.595 local terms energy: -159.845614 where: bonds (distance) C4'-P energy: -26.546 bonds (distance) P-C4' energy: -23.306 flat angles C4'-P-C4' energy: -35.376 flat angles P-C4'-P energy: -24.827 tors. eta vs tors. theta energy: -49.791 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.920 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -577.244135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.244135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.540665 (E_RNA) where: Base-Base interactions energy: -419.252 where: short stacking energy: -158.516 Base-Backbone interact. energy: -0.247 local terms energy: -158.041598 where: bonds (distance) C4'-P energy: -23.057 bonds (distance) P-C4' energy: -27.469 flat angles C4'-P-C4' energy: -30.717 flat angles P-C4'-P energy: -25.402 tors. eta vs tors. theta energy: -51.396 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: 1 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -572.213267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.213267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.482688 (E_RNA) where: Base-Base interactions energy: -426.186 where: short stacking energy: -163.361 Base-Backbone interact. energy: -0.289 local terms energy: -149.499336 where: bonds (distance) C4'-P energy: -22.583 bonds (distance) P-C4' energy: -23.886 flat angles C4'-P-C4' energy: -31.221 flat angles P-C4'-P energy: -23.927 tors. eta vs tors. theta energy: -47.882 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.492 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -523.553375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.553375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.170655 (E_RNA) where: Base-Base interactions energy: -387.145 where: short stacking energy: -144.316 Base-Backbone interact. energy: -0.394 local terms energy: -139.631969 where: bonds (distance) C4'-P energy: -22.404 bonds (distance) P-C4' energy: -28.814 flat angles C4'-P-C4' energy: -29.877 flat angles P-C4'-P energy: -22.282 tors. eta vs tors. theta energy: -36.255 Dist. restrs. and SS energy: 3.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -530.422401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.422401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.953232 (E_RNA) where: Base-Base interactions energy: -396.774 where: short stacking energy: -144.938 Base-Backbone interact. energy: 1.655 local terms energy: -135.834578 where: bonds (distance) C4'-P energy: -21.546 bonds (distance) P-C4' energy: -26.101 flat angles C4'-P-C4' energy: -33.411 flat angles P-C4'-P energy: -17.034 tors. eta vs tors. theta energy: -37.744 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -470.974206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.974206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.426454 (E_RNA) where: Base-Base interactions energy: -368.576 where: short stacking energy: -133.534 Base-Backbone interact. energy: -0.142 local terms energy: -103.708404 where: bonds (distance) C4'-P energy: -13.456 bonds (distance) P-C4' energy: -20.951 flat angles C4'-P-C4' energy: -17.892 flat angles P-C4'-P energy: -15.587 tors. eta vs tors. theta energy: -35.822 Dist. restrs. and SS energy: 1.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -501.562279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.562279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.468715 (E_RNA) where: Base-Base interactions energy: -387.538 where: short stacking energy: -140.771 Base-Backbone interact. energy: 3.427 local terms energy: -119.020205 where: bonds (distance) C4'-P energy: -16.923 bonds (distance) P-C4' energy: -13.505 flat angles C4'-P-C4' energy: -29.416 flat angles P-C4'-P energy: -22.009 tors. eta vs tors. theta energy: -37.167 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.662 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -605.187804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.187804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.461936 (E_RNA) where: Base-Base interactions energy: -436.332 where: short stacking energy: -166.342 Base-Backbone interact. energy: -0.001 local terms energy: -169.128647 where: bonds (distance) C4'-P energy: -32.659 bonds (distance) P-C4' energy: -28.220 flat angles C4'-P-C4' energy: -31.534 flat angles P-C4'-P energy: -26.958 tors. eta vs tors. theta energy: -49.759 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: 2, replica: 9 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -608.583617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.583617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.734132 (E_RNA) where: Base-Base interactions energy: -442.209 where: short stacking energy: -173.662 Base-Backbone interact. energy: -0.289 local terms energy: -166.235323 where: bonds (distance) C4'-P energy: -29.755 bonds (distance) P-C4' energy: -26.072 flat angles C4'-P-C4' energy: -31.885 flat angles P-C4'-P energy: -25.187 tors. eta vs tors. theta energy: -53.336 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: 10 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -592.308320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.308320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.626252 (E_RNA) where: Base-Base interactions energy: -438.521 where: short stacking energy: -171.774 Base-Backbone interact. energy: -0.164 local terms energy: -154.482048 where: bonds (distance) C4'-P energy: -24.300 bonds (distance) P-C4' energy: -23.699 flat angles C4'-P-C4' energy: -29.840 flat angles P-C4'-P energy: -25.835 tors. eta vs tors. theta energy: -50.808 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.542 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -580.873250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.873250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.173093 (E_RNA) where: Base-Base interactions energy: -423.088 where: short stacking energy: -160.654 Base-Backbone interact. energy: -0.001 local terms energy: -158.084836 where: bonds (distance) C4'-P energy: -31.320 bonds (distance) P-C4' energy: -29.780 flat angles C4'-P-C4' energy: -27.663 flat angles P-C4'-P energy: -22.815 tors. eta vs tors. theta energy: -46.507 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: 7 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -576.896194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.896194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.100582 (E_RNA) where: Base-Base interactions energy: -424.505 where: short stacking energy: -156.744 Base-Backbone interact. energy: -0.031 local terms energy: -152.565425 where: bonds (distance) C4'-P energy: -22.452 bonds (distance) P-C4' energy: -26.754 flat angles C4'-P-C4' energy: -32.795 flat angles P-C4'-P energy: -22.813 tors. eta vs tors. theta energy: -47.750 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: 1 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -564.201860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.201860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.650548 (E_RNA) where: Base-Base interactions energy: -413.010 where: short stacking energy: -160.148 Base-Backbone interact. energy: -0.002 local terms energy: -152.977004 where: bonds (distance) C4'-P energy: -24.425 bonds (distance) P-C4' energy: -29.493 flat angles C4'-P-C4' energy: -29.194 flat angles P-C4'-P energy: -22.579 tors. eta vs tors. theta energy: -47.286 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.338 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -530.389564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.389564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.005871 (E_RNA) where: Base-Base interactions energy: -395.225 where: short stacking energy: -150.748 Base-Backbone interact. energy: 1.691 local terms energy: -138.455658 where: bonds (distance) C4'-P energy: -28.459 bonds (distance) P-C4' energy: -21.268 flat angles C4'-P-C4' energy: -29.523 flat angles P-C4'-P energy: -19.281 tors. eta vs tors. theta energy: -39.925 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.984 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -520.178325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.178325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.995089 (E_RNA) where: Base-Base interactions energy: -386.169 where: short stacking energy: -145.786 Base-Backbone interact. energy: -0.478 local terms energy: -134.348698 where: bonds (distance) C4'-P energy: -31.015 bonds (distance) P-C4' energy: -16.285 flat angles C4'-P-C4' energy: -28.954 flat angles P-C4'-P energy: -18.254 tors. eta vs tors. theta energy: -39.841 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -497.163432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.163432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.927740 (E_RNA) where: Base-Base interactions energy: -370.068 where: short stacking energy: -135.236 Base-Backbone interact. energy: 0.514 local terms energy: -128.670421 where: bonds (distance) C4'-P energy: -23.250 bonds (distance) P-C4' energy: -24.013 flat angles C4'-P-C4' energy: -26.430 flat angles P-C4'-P energy: -15.815 tors. eta vs tors. theta energy: -39.162 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.297 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -465.918478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.918478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.831970 (E_RNA) where: Base-Base interactions energy: -356.061 where: short stacking energy: -136.142 Base-Backbone interact. energy: 0.209 local terms energy: -111.979434 where: bonds (distance) C4'-P energy: -19.263 bonds (distance) P-C4' energy: -15.741 flat angles C4'-P-C4' energy: -21.204 flat angles P-C4'-P energy: -17.807 tors. eta vs tors. theta energy: -37.965 Dist. restrs. and SS energy: 1.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -604.416507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.416507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.557653 (E_RNA) where: Base-Base interactions energy: -437.143 where: short stacking energy: -166.079 Base-Backbone interact. energy: -0.001 local terms energy: -169.027639 where: bonds (distance) C4'-P energy: -27.952 bonds (distance) P-C4' energy: -28.008 flat angles C4'-P-C4' energy: -32.487 flat angles P-C4'-P energy: -30.337 tors. eta vs tors. theta energy: -50.243 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.614 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -597.689614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.689614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.896827 (E_RNA) where: Base-Base interactions energy: -436.261 where: short stacking energy: -173.879 Base-Backbone interact. energy: -0.283 local terms energy: -161.352506 where: bonds (distance) C4'-P energy: -27.227 bonds (distance) P-C4' energy: -26.733 flat angles C4'-P-C4' energy: -31.622 flat angles P-C4'-P energy: -25.237 tors. eta vs tors. theta energy: -50.534 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: 9 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -601.084599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.084599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.233685 (E_RNA) where: Base-Base interactions energy: -435.026 where: short stacking energy: -166.835 Base-Backbone interact. energy: -0.001 local terms energy: -166.207274 where: bonds (distance) C4'-P energy: -29.729 bonds (distance) P-C4' energy: -26.858 flat angles C4'-P-C4' energy: -33.130 flat angles P-C4'-P energy: -26.415 tors. eta vs tors. theta energy: -50.075 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -589.030673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.030673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.350000 (E_RNA) where: Base-Base interactions energy: -428.501 where: short stacking energy: -163.299 Base-Backbone interact. energy: -0.634 local terms energy: -160.214343 where: bonds (distance) C4'-P energy: -27.873 bonds (distance) P-C4' energy: -29.067 flat angles C4'-P-C4' energy: -31.100 flat angles P-C4'-P energy: -21.812 tors. eta vs tors. theta energy: -50.362 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: 5 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -576.648778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.648778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.033780 (E_RNA) where: Base-Base interactions energy: -430.590 where: short stacking energy: -161.209 Base-Backbone interact. energy: -0.001 local terms energy: -146.443255 where: bonds (distance) C4'-P energy: -25.689 bonds (distance) P-C4' energy: -17.321 flat angles C4'-P-C4' energy: -28.662 flat angles P-C4'-P energy: -25.502 tors. eta vs tors. theta energy: -49.270 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -541.570703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.570703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.602289 (E_RNA) where: Base-Base interactions energy: -403.739 where: short stacking energy: -150.050 Base-Backbone interact. energy: 2.180 local terms energy: -140.044155 where: bonds (distance) C4'-P energy: -22.508 bonds (distance) P-C4' energy: -17.792 flat angles C4'-P-C4' energy: -28.767 flat angles P-C4'-P energy: -26.599 tors. eta vs tors. theta energy: -44.378 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -555.845858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.845858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.292980 (E_RNA) where: Base-Base interactions energy: -406.287 where: short stacking energy: -158.361 Base-Backbone interact. energy: -0.002 local terms energy: -151.364031 where: bonds (distance) C4'-P energy: -27.236 bonds (distance) P-C4' energy: -29.616 flat angles C4'-P-C4' energy: -26.338 flat angles P-C4'-P energy: -21.809 tors. eta vs tors. theta energy: -46.365 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.359 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -522.350394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.350394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.358806 (E_RNA) where: Base-Base interactions energy: -398.115 where: short stacking energy: -144.014 Base-Backbone interact. energy: -0.467 local terms energy: -125.423030 where: bonds (distance) C4'-P energy: -19.096 bonds (distance) P-C4' energy: -17.487 flat angles C4'-P-C4' energy: -28.729 flat angles P-C4'-P energy: -18.184 tors. eta vs tors. theta energy: -41.926 Dist. restrs. and SS energy: 1.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.646 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -517.739787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.739787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.244972 (E_RNA) where: Base-Base interactions energy: -384.503 where: short stacking energy: -140.824 Base-Backbone interact. energy: 1.109 local terms energy: -134.851020 where: bonds (distance) C4'-P energy: -15.022 bonds (distance) P-C4' energy: -26.797 flat angles C4'-P-C4' energy: -32.450 flat angles P-C4'-P energy: -21.598 tors. eta vs tors. theta energy: -38.984 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: 10, replica: 3 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -460.950977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.950977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.459776 (E_RNA) where: Base-Base interactions energy: -334.667 where: short stacking energy: -127.075 Base-Backbone interact. energy: 0.791 local terms energy: -130.583011 where: bonds (distance) C4'-P energy: -22.898 bonds (distance) P-C4' energy: -20.101 flat angles C4'-P-C4' energy: -28.464 flat angles P-C4'-P energy: -21.862 tors. eta vs tors. theta energy: -37.258 Dist. restrs. and SS energy: 3.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -603.718540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.718540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.016666 (E_RNA) where: Base-Base interactions energy: -436.813 where: short stacking energy: -169.282 Base-Backbone interact. energy: -0.002 local terms energy: -167.201699 where: bonds (distance) C4'-P energy: -29.975 bonds (distance) P-C4' energy: -28.417 flat angles C4'-P-C4' energy: -31.197 flat angles P-C4'-P energy: -27.499 tors. eta vs tors. theta energy: -50.114 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: 10 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -591.502397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.502397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.677959 (E_RNA) where: Base-Base interactions energy: -428.906 where: short stacking energy: -167.382 Base-Backbone interact. energy: -0.013 local terms energy: -162.759204 where: bonds (distance) C4'-P energy: -24.924 bonds (distance) P-C4' energy: -32.302 flat angles C4'-P-C4' energy: -31.258 flat angles P-C4'-P energy: -23.712 tors. eta vs tors. theta energy: -50.564 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: 9 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -600.358160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.358160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.731971 (E_RNA) where: Base-Base interactions energy: -426.969 where: short stacking energy: -159.623 Base-Backbone interact. energy: -0.123 local terms energy: -173.640207 where: bonds (distance) C4'-P energy: -28.020 bonds (distance) P-C4' energy: -30.544 flat angles C4'-P-C4' energy: -36.662 flat angles P-C4'-P energy: -27.570 tors. eta vs tors. theta energy: -50.845 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -574.930794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.930794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.171285 (E_RNA) where: Base-Base interactions energy: -420.061 where: short stacking energy: -166.104 Base-Backbone interact. energy: -0.002 local terms energy: -155.108009 where: bonds (distance) C4'-P energy: -23.372 bonds (distance) P-C4' energy: -25.327 flat angles C4'-P-C4' energy: -29.378 flat angles P-C4'-P energy: -27.411 tors. eta vs tors. theta energy: -49.620 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -573.175424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.175424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.518706 (E_RNA) where: Base-Base interactions energy: -424.132 where: short stacking energy: -164.823 Base-Backbone interact. energy: -0.001 local terms energy: -149.386079 where: bonds (distance) C4'-P energy: -26.863 bonds (distance) P-C4' energy: -24.882 flat angles C4'-P-C4' energy: -30.185 flat angles P-C4'-P energy: -17.618 tors. eta vs tors. theta energy: -49.838 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -540.588453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.588453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.144882 (E_RNA) where: Base-Base interactions energy: -409.027 where: short stacking energy: -154.697 Base-Backbone interact. energy: 2.183 local terms energy: -135.993786 where: bonds (distance) C4'-P energy: -29.397 bonds (distance) P-C4' energy: -20.030 flat angles C4'-P-C4' energy: -27.378 flat angles P-C4'-P energy: -17.444 tors. eta vs tors. theta energy: -41.745 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.693 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -544.577082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.577082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.692731 (E_RNA) where: Base-Base interactions energy: -407.872 where: short stacking energy: -151.447 Base-Backbone interact. energy: -0.263 local terms energy: -138.672534 where: bonds (distance) C4'-P energy: -22.153 bonds (distance) P-C4' energy: -26.118 flat angles C4'-P-C4' energy: -28.103 flat angles P-C4'-P energy: -15.760 tors. eta vs tors. theta energy: -46.539 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.115 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -522.056910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.056910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.731319 (E_RNA) where: Base-Base interactions energy: -391.547 where: short stacking energy: -146.971 Base-Backbone interact. energy: 1.329 local terms energy: -132.513074 where: bonds (distance) C4'-P energy: -18.506 bonds (distance) P-C4' energy: -23.757 flat angles C4'-P-C4' energy: -29.017 flat angles P-C4'-P energy: -22.403 tors. eta vs tors. theta energy: -38.830 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -510.483281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.483281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.715527 (E_RNA) where: Base-Base interactions energy: -378.431 where: short stacking energy: -140.882 Base-Backbone interact. energy: 1.858 local terms energy: -138.143034 where: bonds (distance) C4'-P energy: -21.728 bonds (distance) P-C4' energy: -20.729 flat angles C4'-P-C4' energy: -31.982 flat angles P-C4'-P energy: -22.869 tors. eta vs tors. theta energy: -40.836 Dist. restrs. and SS energy: 4.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -463.542374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.542374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.491477 (E_RNA) where: Base-Base interactions energy: -335.819 where: short stacking energy: -115.832 Base-Backbone interact. energy: -0.264 local terms energy: -130.408464 where: bonds (distance) C4'-P energy: -20.818 bonds (distance) P-C4' energy: -29.951 flat angles C4'-P-C4' energy: -28.952 flat angles P-C4'-P energy: -12.941 tors. eta vs tors. theta energy: -37.746 Dist. restrs. and SS energy: 2.949 (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: 4 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -601.417791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.417791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.560072 (E_RNA) where: Base-Base interactions energy: -442.966 where: short stacking energy: -172.184 Base-Backbone interact. energy: -0.240 local terms energy: -162.699162 where: bonds (distance) C4'-P energy: -26.226 bonds (distance) P-C4' energy: -27.744 flat angles C4'-P-C4' energy: -34.425 flat angles P-C4'-P energy: -24.003 tors. eta vs tors. theta energy: -50.301 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.345 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -603.019932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.019932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.519013 (E_RNA) where: Base-Base interactions energy: -435.689 where: short stacking energy: -170.270 Base-Backbone interact. energy: -0.508 local terms energy: -167.322432 where: bonds (distance) C4'-P energy: -31.053 bonds (distance) P-C4' energy: -28.208 flat angles C4'-P-C4' energy: -34.086 flat angles P-C4'-P energy: -23.554 tors. eta vs tors. theta energy: -50.421 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: 3, replica: 10 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -600.363126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.363126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.621960 (E_RNA) where: Base-Base interactions energy: -440.744 where: short stacking energy: -169.847 Base-Backbone interact. energy: -0.005 local terms energy: -159.873713 where: bonds (distance) C4'-P energy: -25.522 bonds (distance) P-C4' energy: -27.317 flat angles C4'-P-C4' energy: -33.355 flat angles P-C4'-P energy: -24.669 tors. eta vs tors. theta energy: -49.011 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: 5 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -582.949355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.949355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.239204 (E_RNA) where: Base-Base interactions energy: -419.327 where: short stacking energy: -156.987 Base-Backbone interact. energy: -0.000 local terms energy: -163.911804 where: bonds (distance) C4'-P energy: -25.518 bonds (distance) P-C4' energy: -31.989 flat angles C4'-P-C4' energy: -33.284 flat angles P-C4'-P energy: -24.799 tors. eta vs tors. theta energy: -48.322 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -571.942710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.942710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.093880 (E_RNA) where: Base-Base interactions energy: -422.626 where: short stacking energy: -163.352 Base-Backbone interact. energy: -0.003 local terms energy: -149.465261 where: bonds (distance) C4'-P energy: -26.746 bonds (distance) P-C4' energy: -21.039 flat angles C4'-P-C4' energy: -28.803 flat angles P-C4'-P energy: -22.269 tors. eta vs tors. theta energy: -50.608 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: 313 Temperature: 1.150000 Total energy: -552.866945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.866945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.409496 (E_RNA) where: Base-Base interactions energy: -399.385 where: short stacking energy: -149.114 Base-Backbone interact. energy: 0.638 local terms energy: -155.570091 where: bonds (distance) C4'-P energy: -25.228 bonds (distance) P-C4' energy: -26.494 flat angles C4'-P-C4' energy: -31.851 flat angles P-C4'-P energy: -23.821 tors. eta vs tors. theta energy: -48.176 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.908 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -526.408882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.408882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.377355 (E_RNA) where: Base-Base interactions energy: -400.830 where: short stacking energy: -152.234 Base-Backbone interact. energy: 2.134 local terms energy: -128.681047 where: bonds (distance) C4'-P energy: -29.091 bonds (distance) P-C4' energy: -17.451 flat angles C4'-P-C4' energy: -23.950 flat angles P-C4'-P energy: -16.283 tors. eta vs tors. theta energy: -41.907 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -506.995221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.995221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.663186 (E_RNA) where: Base-Base interactions energy: -391.094 where: short stacking energy: -142.419 Base-Backbone interact. energy: -0.697 local terms energy: -115.871799 where: bonds (distance) C4'-P energy: -17.347 bonds (distance) P-C4' energy: -19.029 flat angles C4'-P-C4' energy: -27.866 flat angles P-C4'-P energy: -11.225 tors. eta vs tors. theta energy: -40.406 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -511.591251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.591251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.485834 (E_RNA) where: Base-Base interactions energy: -380.824 where: short stacking energy: -138.893 Base-Backbone interact. energy: -0.245 local terms energy: -131.416541 where: bonds (distance) C4'-P energy: -26.471 bonds (distance) P-C4' energy: -17.739 flat angles C4'-P-C4' energy: -28.973 flat angles P-C4'-P energy: -23.666 tors. eta vs tors. theta energy: -34.568 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -456.829912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.829912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.713672 (E_RNA) where: Base-Base interactions energy: -340.288 where: short stacking energy: -131.134 Base-Backbone interact. energy: 0.539 local terms energy: -119.965107 where: bonds (distance) C4'-P energy: -19.741 bonds (distance) P-C4' energy: -24.510 flat angles C4'-P-C4' energy: -29.402 flat angles P-C4'-P energy: -12.753 tors. eta vs tors. theta energy: -33.560 Dist. restrs. and SS energy: 2.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -607.618181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.618181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.903607 (E_RNA) where: Base-Base interactions energy: -437.756 where: short stacking energy: -172.545 Base-Backbone interact. energy: -0.281 local terms energy: -169.867366 where: bonds (distance) C4'-P energy: -31.228 bonds (distance) P-C4' energy: -28.021 flat angles C4'-P-C4' energy: -36.562 flat angles P-C4'-P energy: -24.307 tors. eta vs tors. theta energy: -49.748 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: 4 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -593.862652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.862652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.149821 (E_RNA) where: Base-Base interactions energy: -426.723 where: short stacking energy: -162.526 Base-Backbone interact. energy: -0.514 local terms energy: -169.224793 where: bonds (distance) C4'-P energy: -30.135 bonds (distance) P-C4' energy: -32.307 flat angles C4'-P-C4' energy: -32.362 flat angles P-C4'-P energy: -27.201 tors. eta vs tors. theta energy: -47.221 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.312 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -591.541313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.541313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.907781 (E_RNA) where: Base-Base interactions energy: -433.374 where: short stacking energy: -166.236 Base-Backbone interact. energy: -0.055 local terms energy: -158.479534 where: bonds (distance) C4'-P energy: -25.767 bonds (distance) P-C4' energy: -26.753 flat angles C4'-P-C4' energy: -33.362 flat angles P-C4'-P energy: -23.573 tors. eta vs tors. theta energy: -49.023 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: 5 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -572.810855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.810855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.254627 (E_RNA) where: Base-Base interactions energy: -423.376 where: short stacking energy: -162.869 Base-Backbone interact. energy: -0.002 local terms energy: -149.875979 where: bonds (distance) C4'-P energy: -19.317 bonds (distance) P-C4' energy: -28.678 flat angles C4'-P-C4' energy: -29.912 flat angles P-C4'-P energy: -24.698 tors. eta vs tors. theta energy: -47.270 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -569.631422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.631422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.942436 (E_RNA) where: Base-Base interactions energy: -425.371 where: short stacking energy: -160.761 Base-Backbone interact. energy: -0.012 local terms energy: -146.325409 where: bonds (distance) C4'-P energy: -29.510 bonds (distance) P-C4' energy: -21.476 flat angles C4'-P-C4' energy: -28.643 flat angles P-C4'-P energy: -18.955 tors. eta vs tors. theta energy: -47.742 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.766 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -576.421588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.421588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.054133 (E_RNA) where: Base-Base interactions energy: -424.297 where: short stacking energy: -161.218 Base-Backbone interact. energy: -0.005 local terms energy: -152.752439 where: bonds (distance) C4'-P energy: -27.422 bonds (distance) P-C4' energy: -24.390 flat angles C4'-P-C4' energy: -30.256 flat angles P-C4'-P energy: -23.237 tors. eta vs tors. theta energy: -47.448 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: 7, replica: 2 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -532.197315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.197315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.914021 (E_RNA) where: Base-Base interactions energy: -399.219 where: short stacking energy: -151.387 Base-Backbone interact. energy: 0.527 local terms energy: -134.221901 where: bonds (distance) C4'-P energy: -23.212 bonds (distance) P-C4' energy: -24.931 flat angles C4'-P-C4' energy: -29.262 flat angles P-C4'-P energy: -18.841 tors. eta vs tors. theta energy: -37.976 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -518.800645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.800645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.405632 (E_RNA) where: Base-Base interactions energy: -388.766 where: short stacking energy: -148.838 Base-Backbone interact. energy: 1.315 local terms energy: -132.048026 where: bonds (distance) C4'-P energy: -21.870 bonds (distance) P-C4' energy: -21.861 flat angles C4'-P-C4' energy: -31.298 flat angles P-C4'-P energy: -19.859 tors. eta vs tors. theta energy: -37.161 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -480.594363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.594363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.464021 (E_RNA) where: Base-Base interactions energy: -358.683 where: short stacking energy: -135.778 Base-Backbone interact. energy: -0.717 local terms energy: -124.064569 where: bonds (distance) C4'-P energy: -23.933 bonds (distance) P-C4' energy: -21.053 flat angles C4'-P-C4' energy: -26.504 flat angles P-C4'-P energy: -16.644 tors. eta vs tors. theta energy: -35.930 Dist. restrs. and SS energy: 2.870 (S_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: 314 Temperature: 1.350000 Total energy: -492.691038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.691038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.013417 (E_RNA) where: Base-Base interactions energy: -365.774 where: short stacking energy: -136.250 Base-Backbone interact. energy: 5.079 local terms energy: -133.318986 where: bonds (distance) C4'-P energy: -13.301 bonds (distance) P-C4' energy: -28.070 flat angles C4'-P-C4' energy: -32.153 flat angles P-C4'-P energy: -21.114 tors. eta vs tors. theta energy: -38.682 Dist. restrs. and SS energy: 1.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -606.752122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.752122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.018983 (E_RNA) where: Base-Base interactions energy: -445.636 where: short stacking energy: -168.567 Base-Backbone interact. energy: -0.042 local terms energy: -161.341612 where: bonds (distance) C4'-P energy: -29.307 bonds (distance) P-C4' energy: -26.129 flat angles C4'-P-C4' energy: -31.619 flat angles P-C4'-P energy: -24.298 tors. eta vs tors. theta energy: -49.987 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -602.314109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.314109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.487146 (E_RNA) where: Base-Base interactions energy: -434.044 where: short stacking energy: -166.175 Base-Backbone interact. energy: -0.005 local terms energy: -168.438072 where: bonds (distance) C4'-P energy: -26.018 bonds (distance) P-C4' energy: -33.242 flat angles C4'-P-C4' energy: -33.930 flat angles P-C4'-P energy: -25.741 tors. eta vs tors. theta energy: -49.507 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -584.870741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.870741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.006547 (E_RNA) where: Base-Base interactions energy: -429.291 where: short stacking energy: -164.286 Base-Backbone interact. energy: -0.004 local terms energy: -155.944482 where: bonds (distance) C4'-P energy: -26.828 bonds (distance) P-C4' energy: -27.355 flat angles C4'-P-C4' energy: -30.811 flat angles P-C4'-P energy: -20.331 tors. eta vs tors. theta energy: -50.620 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -584.648482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.648482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.946344 (E_RNA) where: Base-Base interactions energy: -428.898 where: short stacking energy: -167.163 Base-Backbone interact. energy: -0.042 local terms energy: -156.006805 where: bonds (distance) C4'-P energy: -27.861 bonds (distance) P-C4' energy: -28.347 flat angles C4'-P-C4' energy: -32.543 flat angles P-C4'-P energy: -17.442 tors. eta vs tors. theta energy: -49.815 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -568.473856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.473856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.851663 (E_RNA) where: Base-Base interactions energy: -419.135 where: short stacking energy: -157.316 Base-Backbone interact. energy: -0.011 local terms energy: -150.233235 where: bonds (distance) C4'-P energy: -28.110 bonds (distance) P-C4' energy: -29.597 flat angles C4'-P-C4' energy: -24.657 flat angles P-C4'-P energy: -19.859 tors. eta vs tors. theta energy: -48.011 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.528 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -535.041622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.041622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.235325 (E_RNA) where: Base-Base interactions energy: -402.506 where: short stacking energy: -153.075 Base-Backbone interact. energy: 1.194 local terms energy: -134.069875 where: bonds (distance) C4'-P energy: -21.380 bonds (distance) P-C4' energy: -25.833 flat angles C4'-P-C4' energy: -28.675 flat angles P-C4'-P energy: -19.202 tors. eta vs tors. theta energy: -38.980 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -574.244995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.244995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.571231 (E_RNA) where: Base-Base interactions energy: -417.993 where: short stacking energy: -162.042 Base-Backbone interact. energy: -0.577 local terms energy: -156.000736 where: bonds (distance) C4'-P energy: -28.831 bonds (distance) P-C4' energy: -27.291 flat angles C4'-P-C4' energy: -29.638 flat angles P-C4'-P energy: -21.757 tors. eta vs tors. theta energy: -48.484 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: 3 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -484.659915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.659915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.201184 (E_RNA) where: Base-Base interactions energy: -357.054 where: short stacking energy: -128.968 Base-Backbone interact. energy: -0.611 local terms energy: -127.536087 where: bonds (distance) C4'-P energy: -24.848 bonds (distance) P-C4' energy: -21.777 flat angles C4'-P-C4' energy: -27.215 flat angles P-C4'-P energy: -19.976 tors. eta vs tors. theta energy: -33.720 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: 9, replica: 8 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -501.505309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.505309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.950446 (E_RNA) where: Base-Base interactions energy: -380.064 where: short stacking energy: -144.343 Base-Backbone interact. energy: 1.190 local terms energy: -123.076753 where: bonds (distance) C4'-P energy: -19.482 bonds (distance) P-C4' energy: -25.235 flat angles C4'-P-C4' energy: -24.764 flat angles P-C4'-P energy: -15.110 tors. eta vs tors. theta energy: -38.485 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: 6 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -495.535432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.535432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.163403 (E_RNA) where: Base-Base interactions energy: -375.786 where: short stacking energy: -141.770 Base-Backbone interact. energy: 0.874 local terms energy: -122.252099 where: bonds (distance) C4'-P energy: -16.292 bonds (distance) P-C4' energy: -22.088 flat angles C4'-P-C4' energy: -26.990 flat angles P-C4'-P energy: -15.420 tors. eta vs tors. theta energy: -41.462 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: 10 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -599.241764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.241764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.734203 (E_RNA) where: Base-Base interactions energy: -441.961 where: short stacking energy: -177.146 Base-Backbone interact. energy: -0.214 local terms energy: -157.559178 where: bonds (distance) C4'-P energy: -24.826 bonds (distance) P-C4' energy: -25.688 flat angles C4'-P-C4' energy: -31.801 flat angles P-C4'-P energy: -26.415 tors. eta vs tors. theta energy: -48.829 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -595.182273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.182273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.448293 (E_RNA) where: Base-Base interactions energy: -428.376 where: short stacking energy: -166.849 Base-Backbone interact. energy: -0.001 local terms energy: -167.071203 where: bonds (distance) C4'-P energy: -30.975 bonds (distance) P-C4' energy: -24.998 flat angles C4'-P-C4' energy: -35.516 flat angles P-C4'-P energy: -25.893 tors. eta vs tors. theta energy: -49.688 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: 4 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -590.405320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.405320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.541488 (E_RNA) where: Base-Base interactions energy: -431.048 where: short stacking energy: -167.070 Base-Backbone interact. energy: -0.045 local terms energy: -159.447747 where: bonds (distance) C4'-P energy: -28.180 bonds (distance) P-C4' energy: -28.988 flat angles C4'-P-C4' energy: -26.712 flat angles P-C4'-P energy: -24.564 tors. eta vs tors. theta energy: -51.005 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -572.813357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.813357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.819883 (E_RNA) where: Base-Base interactions energy: -421.448 where: short stacking energy: -162.283 Base-Backbone interact. energy: -0.003 local terms energy: -151.984121 where: bonds (distance) C4'-P energy: -23.558 bonds (distance) P-C4' energy: -28.910 flat angles C4'-P-C4' energy: -25.407 flat angles P-C4'-P energy: -24.175 tors. eta vs tors. theta energy: -49.935 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.616 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -567.271252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.271252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.925401 (E_RNA) where: Base-Base interactions energy: -417.225 where: short stacking energy: -162.494 Base-Backbone interact. energy: -0.071 local terms energy: -153.055317 where: bonds (distance) C4'-P energy: -27.350 bonds (distance) P-C4' energy: -29.710 flat angles C4'-P-C4' energy: -31.827 flat angles P-C4'-P energy: -17.540 tors. eta vs tors. theta energy: -46.628 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.426 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -537.120382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.120382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.845914 (E_RNA) where: Base-Base interactions energy: -405.887 where: short stacking energy: -154.622 Base-Backbone interact. energy: -0.629 local terms energy: -131.329917 where: bonds (distance) C4'-P energy: -18.454 bonds (distance) P-C4' energy: -21.212 flat angles C4'-P-C4' energy: -28.178 flat angles P-C4'-P energy: -24.734 tors. eta vs tors. theta energy: -38.750 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: 7, replica: 7 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -569.658518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.658518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.954633 (E_RNA) where: Base-Base interactions energy: -422.322 where: short stacking energy: -159.951 Base-Backbone interact. energy: -0.014 local terms energy: -147.618522 where: bonds (distance) C4'-P energy: -25.487 bonds (distance) P-C4' energy: -28.317 flat angles C4'-P-C4' energy: -25.752 flat angles P-C4'-P energy: -19.979 tors. eta vs tors. theta energy: -48.084 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -490.236292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.236292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.950203 (E_RNA) where: Base-Base interactions energy: -371.413 where: short stacking energy: -139.056 Base-Backbone interact. energy: 2.344 local terms energy: -123.880688 where: bonds (distance) C4'-P energy: -22.882 bonds (distance) P-C4' energy: -17.622 flat angles C4'-P-C4' energy: -27.463 flat angles P-C4'-P energy: -19.321 tors. eta vs tors. theta energy: -36.593 Dist. restrs. and SS energy: 2.714 (S_DIST_RNA) chem. 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: -503.056068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.056068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.707998 (E_RNA) where: Base-Base interactions energy: -381.517 where: short stacking energy: -136.150 Base-Backbone interact. energy: 2.054 local terms energy: -124.245521 where: bonds (distance) C4'-P energy: -23.507 bonds (distance) P-C4' energy: -21.290 flat angles C4'-P-C4' energy: -27.142 flat angles P-C4'-P energy: -11.616 tors. eta vs tors. theta energy: -40.691 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -489.646337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.646337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.129692 (E_RNA) where: Base-Base interactions energy: -369.766 where: short stacking energy: -141.671 Base-Backbone interact. energy: 4.699 local terms energy: -126.063295 where: bonds (distance) C4'-P energy: -26.821 bonds (distance) P-C4' energy: -22.512 flat angles C4'-P-C4' energy: -21.915 flat angles P-C4'-P energy: -19.479 tors. eta vs tors. theta energy: -35.336 Dist. restrs. and SS energy: 1.483 (S_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: 317 Temperature: 0.900000 Total energy: -609.495452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.495452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.796807 (E_RNA) where: Base-Base interactions energy: -445.592 where: short stacking energy: -174.627 Base-Backbone interact. energy: -0.041 local terms energy: -164.163616 where: bonds (distance) C4'-P energy: -30.908 bonds (distance) P-C4' energy: -27.773 flat angles C4'-P-C4' energy: -35.181 flat angles P-C4'-P energy: -20.347 tors. eta vs tors. theta energy: -49.955 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: 4 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -606.351833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.351833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.700434 (E_RNA) where: Base-Base interactions energy: -435.944 where: short stacking energy: -163.187 Base-Backbone interact. energy: -0.239 local terms energy: -170.989273 where: bonds (distance) C4'-P energy: -28.996 bonds (distance) P-C4' energy: -33.451 flat angles C4'-P-C4' energy: -33.591 flat angles P-C4'-P energy: -23.165 tors. eta vs tors. theta energy: -51.786 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.471 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -595.053832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.053832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.261225 (E_RNA) where: Base-Base interactions energy: -432.133 where: short stacking energy: -167.208 Base-Backbone interact. energy: -0.001 local terms energy: -163.127213 where: bonds (distance) C4'-P energy: -30.913 bonds (distance) P-C4' energy: -30.199 flat angles C4'-P-C4' energy: -31.916 flat angles P-C4'-P energy: -20.712 tors. eta vs tors. theta energy: -49.387 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: 1 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -573.194938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.194938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.472966 (E_RNA) where: Base-Base interactions energy: -425.489 where: short stacking energy: -163.504 Base-Backbone interact. energy: 1.061 local terms energy: -150.632101 where: bonds (distance) C4'-P energy: -24.794 bonds (distance) P-C4' energy: -27.566 flat angles C4'-P-C4' energy: -32.174 flat angles P-C4'-P energy: -18.727 tors. eta vs tors. theta energy: -47.370 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.588 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -574.742963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.742963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.837292 (E_RNA) where: Base-Base interactions energy: -416.764 where: short stacking energy: -152.952 Base-Backbone interact. energy: -0.004 local terms energy: -158.069481 where: bonds (distance) C4'-P energy: -27.876 bonds (distance) P-C4' energy: -26.868 flat angles C4'-P-C4' energy: -27.518 flat angles P-C4'-P energy: -27.053 tors. eta vs tors. theta energy: -48.753 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: 2 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -538.134770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.134770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.828786 (E_RNA) where: Base-Base interactions energy: -406.529 where: short stacking energy: -151.089 Base-Backbone interact. energy: 0.988 local terms energy: -133.297301 where: bonds (distance) C4'-P energy: -23.973 bonds (distance) P-C4' energy: -27.832 flat angles C4'-P-C4' energy: -23.563 flat angles P-C4'-P energy: -19.938 tors. eta vs tors. theta energy: -37.992 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -569.199184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.199184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.367983 (E_RNA) where: Base-Base interactions energy: -424.536 where: short stacking energy: -163.380 Base-Backbone interact. energy: 0.245 local terms energy: -145.076550 where: bonds (distance) C4'-P energy: -20.625 bonds (distance) P-C4' energy: -27.665 flat angles C4'-P-C4' energy: -26.029 flat angles P-C4'-P energy: -22.422 tors. eta vs tors. theta energy: -48.335 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -506.587435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.587435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.561865 (E_RNA) where: Base-Base interactions energy: -364.866 where: short stacking energy: -133.607 Base-Backbone interact. energy: -0.227 local terms energy: -142.469216 where: bonds (distance) C4'-P energy: -26.123 bonds (distance) P-C4' energy: -28.185 flat angles C4'-P-C4' energy: -29.820 flat angles P-C4'-P energy: -18.043 tors. eta vs tors. theta energy: -40.299 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -463.196137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.196137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.866658 (E_RNA) where: Base-Base interactions energy: -356.002 where: short stacking energy: -126.654 Base-Backbone interact. energy: -0.980 local terms energy: -115.884720 where: bonds (distance) C4'-P energy: -21.999 bonds (distance) P-C4' energy: -19.961 flat angles C4'-P-C4' energy: -23.519 flat angles P-C4'-P energy: -15.590 tors. eta vs tors. theta energy: -34.816 Dist. restrs. and SS energy: 9.671 (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: 6 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -500.532168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.532168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.447687 (E_RNA) where: Base-Base interactions energy: -383.203 where: short stacking energy: -147.261 Base-Backbone interact. energy: 0.757 local terms energy: -119.001392 where: bonds (distance) C4'-P energy: -17.673 bonds (distance) P-C4' energy: -15.777 flat angles C4'-P-C4' energy: -23.557 flat angles P-C4'-P energy: -20.231 tors. eta vs tors. theta energy: -41.765 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -603.947871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.947871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.215994 (E_RNA) where: Base-Base interactions energy: -440.019 where: short stacking energy: -172.194 Base-Backbone interact. energy: -0.046 local terms energy: -164.996796 where: bonds (distance) C4'-P energy: -30.229 bonds (distance) P-C4' energy: -30.698 flat angles C4'-P-C4' energy: -33.683 flat angles P-C4'-P energy: -22.104 tors. eta vs tors. theta energy: -48.282 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.845 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -603.917243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.917243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.313771 (E_RNA) where: Base-Base interactions energy: -444.933 where: short stacking energy: -175.165 Base-Backbone interact. energy: -0.001 local terms energy: -159.380202 where: bonds (distance) C4'-P energy: -22.932 bonds (distance) P-C4' energy: -27.990 flat angles C4'-P-C4' energy: -34.619 flat angles P-C4'-P energy: -24.311 tors. eta vs tors. theta energy: -49.528 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -578.188632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.188632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.679752 (E_RNA) where: Base-Base interactions energy: -424.480 where: short stacking energy: -160.619 Base-Backbone interact. energy: -0.037 local terms energy: -154.960068 where: bonds (distance) C4'-P energy: -28.057 bonds (distance) P-C4' energy: -27.170 flat angles C4'-P-C4' energy: -27.431 flat angles P-C4'-P energy: -23.749 tors. eta vs tors. theta energy: -48.553 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.798 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -585.344159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.344159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.744479 (E_RNA) where: Base-Base interactions energy: -427.291 where: short stacking energy: -169.890 Base-Backbone interact. energy: -0.000 local terms energy: -158.453508 where: bonds (distance) C4'-P energy: -20.566 bonds (distance) P-C4' energy: -31.133 flat angles C4'-P-C4' energy: -32.959 flat angles P-C4'-P energy: -23.440 tors. eta vs tors. theta energy: -50.355 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -573.993598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.993598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.159130 (E_RNA) where: Base-Base interactions energy: -423.859 where: short stacking energy: -160.562 Base-Backbone interact. energy: -0.005 local terms energy: -150.561001 where: bonds (distance) C4'-P energy: -29.093 bonds (distance) P-C4' energy: -24.679 flat angles C4'-P-C4' energy: -30.861 flat angles P-C4'-P energy: -16.886 tors. eta vs tors. theta energy: -49.042 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.266 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -523.638653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.638653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.128368 (E_RNA) where: Base-Base interactions energy: -384.808 where: short stacking energy: -147.332 Base-Backbone interact. energy: 2.548 local terms energy: -142.479736 where: bonds (distance) C4'-P energy: -25.110 bonds (distance) P-C4' energy: -25.745 flat angles C4'-P-C4' energy: -31.505 flat angles P-C4'-P energy: -23.014 tors. eta vs tors. theta energy: -37.106 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.611 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -562.879858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.879858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.248018 (E_RNA) where: Base-Base interactions energy: -419.846 where: short stacking energy: -159.313 Base-Backbone interact. energy: -0.024 local terms energy: -143.378620 where: bonds (distance) C4'-P energy: -27.426 bonds (distance) P-C4' energy: -19.338 flat angles C4'-P-C4' energy: -27.806 flat angles P-C4'-P energy: -19.460 tors. eta vs tors. theta energy: -49.349 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: 8 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -500.349308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.349308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.983607 (E_RNA) where: Base-Base interactions energy: -389.725 where: short stacking energy: -148.275 Base-Backbone interact. energy: 1.987 local terms energy: -113.245599 where: bonds (distance) C4'-P energy: -11.824 bonds (distance) P-C4' energy: -18.275 flat angles C4'-P-C4' energy: -24.562 flat angles P-C4'-P energy: -17.238 tors. eta vs tors. theta energy: -41.346 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: 9, replica: 3 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -465.645398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.645398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.725620 (E_RNA) where: Base-Base interactions energy: -367.691 where: short stacking energy: -127.355 Base-Backbone interact. energy: -0.032 local terms energy: -99.002582 where: bonds (distance) C4'-P energy: -12.305 bonds (distance) P-C4' energy: -13.215 flat angles C4'-P-C4' energy: -22.283 flat angles P-C4'-P energy: -17.634 tors. eta vs tors. theta energy: -33.565 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: 6 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -490.006993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.006993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.980556 (E_RNA) where: Base-Base interactions energy: -382.530 where: short stacking energy: -139.108 Base-Backbone interact. energy: 2.395 local terms energy: -110.845519 where: bonds (distance) C4'-P energy: -23.951 bonds (distance) P-C4' energy: -20.072 flat angles C4'-P-C4' energy: -18.039 flat angles P-C4'-P energy: -12.606 tors. eta vs tors. theta energy: -36.177 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -605.010244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.010244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.097831 (E_RNA) where: Base-Base interactions energy: -441.080 where: short stacking energy: -168.743 Base-Backbone interact. energy: -0.002 local terms energy: -165.545207 where: bonds (distance) C4'-P energy: -27.595 bonds (distance) P-C4' energy: -28.072 flat angles C4'-P-C4' energy: -33.719 flat angles P-C4'-P energy: -25.009 tors. eta vs tors. theta energy: -51.150 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.529 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -589.803505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.803505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.986670 (E_RNA) where: Base-Base interactions energy: -430.555 where: short stacking energy: -163.211 Base-Backbone interact. energy: -0.051 local terms energy: -159.557728 where: bonds (distance) C4'-P energy: -23.494 bonds (distance) P-C4' energy: -31.112 flat angles C4'-P-C4' energy: -33.314 flat angles P-C4'-P energy: -21.785 tors. eta vs tors. theta energy: -49.853 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -592.466062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.466062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.569557 (E_RNA) where: Base-Base interactions energy: -430.449 where: short stacking energy: -165.241 Base-Backbone interact. energy: -0.001 local terms energy: -162.492458 where: bonds (distance) C4'-P energy: -31.136 bonds (distance) P-C4' energy: -25.862 flat angles C4'-P-C4' energy: -30.393 flat angles P-C4'-P energy: -24.485 tors. eta vs tors. theta energy: -50.617 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.373 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -587.604343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.604343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.916253 (E_RNA) where: Base-Base interactions energy: -425.256 where: short stacking energy: -162.615 Base-Backbone interact. energy: -0.435 local terms energy: -162.225008 where: bonds (distance) C4'-P energy: -31.875 bonds (distance) P-C4' energy: -28.493 flat angles C4'-P-C4' energy: -31.764 flat angles P-C4'-P energy: -19.115 tors. eta vs tors. theta energy: -50.978 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -579.385379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.385379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.514781 (E_RNA) where: Base-Base interactions energy: -419.783 where: short stacking energy: -158.921 Base-Backbone interact. energy: -0.000 local terms energy: -159.731237 where: bonds (distance) C4'-P energy: -27.927 bonds (distance) P-C4' energy: -27.998 flat angles C4'-P-C4' energy: -31.900 flat angles P-C4'-P energy: -21.974 tors. eta vs tors. theta energy: -49.933 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: 7 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -577.964976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.964976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.289906 (E_RNA) where: Base-Base interactions energy: -428.803 where: short stacking energy: -163.122 Base-Backbone interact. energy: -0.007 local terms energy: -149.479865 where: bonds (distance) C4'-P energy: -29.120 bonds (distance) P-C4' energy: -20.822 flat angles C4'-P-C4' energy: -29.087 flat angles P-C4'-P energy: -21.404 tors. eta vs tors. theta energy: -49.047 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: 2 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -516.786075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.786075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.891828 (E_RNA) where: Base-Base interactions energy: -386.031 where: short stacking energy: -145.444 Base-Backbone interact. energy: -0.423 local terms energy: -131.437844 where: bonds (distance) C4'-P energy: -26.369 bonds (distance) P-C4' energy: -23.561 flat angles C4'-P-C4' energy: -26.592 flat angles P-C4'-P energy: -16.624 tors. eta vs tors. theta energy: -38.291 Dist. restrs. and SS energy: 1.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -508.203074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.203074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.654239 (E_RNA) where: Base-Base interactions energy: -383.228 where: short stacking energy: -140.942 Base-Backbone interact. energy: -0.169 local terms energy: -125.258217 where: bonds (distance) C4'-P energy: -25.229 bonds (distance) P-C4' energy: -20.132 flat angles C4'-P-C4' energy: -21.956 flat angles P-C4'-P energy: -20.240 tors. eta vs tors. theta energy: -37.701 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: 3 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -467.941372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.941372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.495443 (E_RNA) where: Base-Base interactions energy: -347.879 where: short stacking energy: -126.055 Base-Backbone interact. energy: 0.771 local terms energy: -123.387275 where: bonds (distance) C4'-P energy: -20.585 bonds (distance) P-C4' energy: -30.558 flat angles C4'-P-C4' energy: -29.245 flat angles P-C4'-P energy: -12.184 tors. eta vs tors. theta energy: -30.815 Dist. restrs. and SS energy: 2.554 (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: 6 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -490.462763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.462763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.063046 (E_RNA) where: Base-Base interactions energy: -361.386 where: short stacking energy: -128.013 Base-Backbone interact. energy: 0.959 local terms energy: -131.635225 where: bonds (distance) C4'-P energy: -20.700 bonds (distance) P-C4' energy: -26.959 flat angles C4'-P-C4' energy: -24.143 flat angles P-C4'-P energy: -21.454 tors. eta vs tors. theta energy: -38.379 Dist. restrs. and SS energy: 1.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -611.103672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.103672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.297935 (E_RNA) where: Base-Base interactions energy: -445.006 where: short stacking energy: -171.703 Base-Backbone interact. energy: -0.001 local terms energy: -168.921717 where: bonds (distance) C4'-P energy: -32.672 bonds (distance) P-C4' energy: -30.475 flat angles C4'-P-C4' energy: -32.901 flat angles P-C4'-P energy: -23.726 tors. eta vs tors. theta energy: -49.148 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.631 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -587.623268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.623268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.956070 (E_RNA) where: Base-Base interactions energy: -434.635 where: short stacking energy: -164.205 Base-Backbone interact. energy: -0.009 local terms energy: -153.311454 where: bonds (distance) C4'-P energy: -28.429 bonds (distance) P-C4' energy: -28.749 flat angles C4'-P-C4' energy: -29.578 flat angles P-C4'-P energy: -17.659 tors. eta vs tors. theta energy: -48.896 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: 5 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -592.989409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.989409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.214659 (E_RNA) where: Base-Base interactions energy: -433.900 where: short stacking energy: -167.027 Base-Backbone interact. energy: -0.001 local terms energy: -159.313735 where: bonds (distance) C4'-P energy: -24.874 bonds (distance) P-C4' energy: -23.711 flat angles C4'-P-C4' energy: -34.731 flat angles P-C4'-P energy: -24.460 tors. eta vs tors. theta energy: -51.539 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: 320 Temperature: 1.050000 Total energy: -592.658343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.658343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.951351 (E_RNA) where: Base-Base interactions energy: -433.566 where: short stacking energy: -164.738 Base-Backbone interact. energy: -0.092 local terms energy: -159.293249 where: bonds (distance) C4'-P energy: -29.225 bonds (distance) P-C4' energy: -23.550 flat angles C4'-P-C4' energy: -31.561 flat angles P-C4'-P energy: -25.933 tors. eta vs tors. theta energy: -49.024 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -576.233558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.233558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.479305 (E_RNA) where: Base-Base interactions energy: -431.696 where: short stacking energy: -163.585 Base-Backbone interact. energy: -0.126 local terms energy: -144.657464 where: bonds (distance) C4'-P energy: -22.741 bonds (distance) P-C4' energy: -21.193 flat angles C4'-P-C4' energy: -29.708 flat angles P-C4'-P energy: -25.997 tors. eta vs tors. theta energy: -45.017 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -570.418828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.418828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.155140 (E_RNA) where: Base-Base interactions energy: -423.912 where: short stacking energy: -161.126 Base-Backbone interact. energy: -0.003 local terms energy: -147.240124 where: bonds (distance) C4'-P energy: -20.471 bonds (distance) P-C4' energy: -24.923 flat angles C4'-P-C4' energy: -24.614 flat angles P-C4'-P energy: -25.769 tors. eta vs tors. theta energy: -51.463 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -497.608620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.608620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.359874 (E_RNA) where: Base-Base interactions energy: -372.813 where: short stacking energy: -131.244 Base-Backbone interact. energy: -0.052 local terms energy: -125.495452 where: bonds (distance) C4'-P energy: -22.886 bonds (distance) P-C4' energy: -23.336 flat angles C4'-P-C4' energy: -26.583 flat angles P-C4'-P energy: -15.933 tors. eta vs tors. theta energy: -36.758 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -511.603330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.603330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.172434 (E_RNA) where: Base-Base interactions energy: -389.327 where: short stacking energy: -145.068 Base-Backbone interact. energy: 3.807 local terms energy: -126.652362 where: bonds (distance) C4'-P energy: -16.451 bonds (distance) P-C4' energy: -20.929 flat angles C4'-P-C4' energy: -29.557 flat angles P-C4'-P energy: -19.740 tors. eta vs tors. theta energy: -39.975 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: 9, replica: 6 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -512.603455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.603455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.030827 (E_RNA) where: Base-Base interactions energy: -388.148 where: short stacking energy: -141.933 Base-Backbone interact. energy: -0.086 local terms energy: -124.797331 where: bonds (distance) C4'-P energy: -17.424 bonds (distance) P-C4' energy: -21.000 flat angles C4'-P-C4' energy: -29.722 flat angles P-C4'-P energy: -19.243 tors. eta vs tors. theta energy: -37.408 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: 10, replica: 3 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -456.899717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.899717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.866621 (E_RNA) where: Base-Base interactions energy: -337.882 where: short stacking energy: -123.284 Base-Backbone interact. energy: 0.893 local terms energy: -122.878323 where: bonds (distance) C4'-P energy: -13.348 bonds (distance) P-C4' energy: -23.695 flat angles C4'-P-C4' energy: -31.006 flat angles P-C4'-P energy: -21.462 tors. eta vs tors. theta energy: -33.367 Dist. restrs. and SS energy: 2.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -599.504158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.504158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.166460 (E_RNA) where: Base-Base interactions energy: -430.624 where: short stacking energy: -170.337 Base-Backbone interact. energy: -0.978 local terms energy: -168.564965 where: bonds (distance) C4'-P energy: -26.993 bonds (distance) P-C4' energy: -32.130 flat angles C4'-P-C4' energy: -33.654 flat angles P-C4'-P energy: -25.455 tors. eta vs tors. theta energy: -50.333 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -592.130500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.130500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.851392 (E_RNA) where: Base-Base interactions energy: -437.369 where: short stacking energy: -171.021 Base-Backbone interact. energy: -0.241 local terms energy: -155.241804 where: bonds (distance) C4'-P energy: -32.017 bonds (distance) P-C4' energy: -22.976 flat angles C4'-P-C4' energy: -31.289 flat angles P-C4'-P energy: -22.018 tors. eta vs tors. theta energy: -46.942 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: 3, replica: 5 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -588.530662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.530662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.720167 (E_RNA) where: Base-Base interactions energy: -430.916 where: short stacking energy: -162.001 Base-Backbone interact. energy: -0.000 local terms energy: -157.803829 where: bonds (distance) C4'-P energy: -25.460 bonds (distance) P-C4' energy: -26.332 flat angles C4'-P-C4' energy: -32.086 flat angles P-C4'-P energy: -23.760 tors. eta vs tors. theta energy: -50.166 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: 10 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -579.986009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.986009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.407522 (E_RNA) where: Base-Base interactions energy: -429.416 where: short stacking energy: -170.093 Base-Backbone interact. energy: -0.011 local terms energy: -150.980370 where: bonds (distance) C4'-P energy: -23.107 bonds (distance) P-C4' energy: -25.080 flat angles C4'-P-C4' energy: -29.229 flat angles P-C4'-P energy: -24.344 tors. eta vs tors. theta energy: -49.221 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: 5, replica: 7 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -581.140422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.140422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.368034 (E_RNA) where: Base-Base interactions energy: -433.172 where: short stacking energy: -163.756 Base-Backbone interact. energy: -0.008 local terms energy: -148.187893 where: bonds (distance) C4'-P energy: -23.910 bonds (distance) P-C4' energy: -23.033 flat angles C4'-P-C4' energy: -30.622 flat angles P-C4'-P energy: -23.957 tors. eta vs tors. theta energy: -46.666 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -567.534561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.534561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.015051 (E_RNA) where: Base-Base interactions energy: -422.626 where: short stacking energy: -165.896 Base-Backbone interact. energy: -0.055 local terms energy: -145.334003 where: bonds (distance) C4'-P energy: -22.326 bonds (distance) P-C4' energy: -24.806 flat angles C4'-P-C4' energy: -32.451 flat angles P-C4'-P energy: -17.653 tors. eta vs tors. theta energy: -48.098 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: 7, replica: 8 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -496.916434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.916434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.208925 (E_RNA) where: Base-Base interactions energy: -372.165 where: short stacking energy: -132.168 Base-Backbone interact. energy: -0.007 local terms energy: -125.205038 where: bonds (distance) C4'-P energy: -25.515 bonds (distance) P-C4' energy: -24.344 flat angles C4'-P-C4' energy: -23.043 flat angles P-C4'-P energy: -18.253 tors. eta vs tors. theta energy: -34.049 Dist. restrs. and SS energy: 0.292 (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: 6 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -518.841740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.841740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.498381 (E_RNA) where: Base-Base interactions energy: -387.733 where: short stacking energy: -139.631 Base-Backbone interact. energy: 1.931 local terms energy: -133.697151 where: bonds (distance) C4'-P energy: -20.861 bonds (distance) P-C4' energy: -19.606 flat angles C4'-P-C4' energy: -30.779 flat angles P-C4'-P energy: -19.549 tors. eta vs tors. theta energy: -42.902 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -507.662689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.662689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.230877 (E_RNA) where: Base-Base interactions energy: -376.347 where: short stacking energy: -143.183 Base-Backbone interact. energy: -2.576 local terms energy: -129.307479 where: bonds (distance) C4'-P energy: -20.082 bonds (distance) P-C4' energy: -28.917 flat angles C4'-P-C4' energy: -26.319 flat angles P-C4'-P energy: -18.164 tors. eta vs tors. theta energy: -35.826 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: 3 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -490.128901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.128901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.109662 (E_RNA) where: Base-Base interactions energy: -370.941 where: short stacking energy: -131.223 Base-Backbone interact. energy: 3.579 local terms energy: -123.747128 where: bonds (distance) C4'-P energy: -16.370 bonds (distance) P-C4' energy: -26.363 flat angles C4'-P-C4' energy: -25.968 flat angles P-C4'-P energy: -19.370 tors. eta vs tors. theta energy: -35.677 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -607.139097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.139097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.269389 (E_RNA) where: Base-Base interactions energy: -449.463 where: short stacking energy: -175.619 Base-Backbone interact. energy: -0.239 local terms energy: -158.871022 where: bonds (distance) C4'-P energy: -26.018 bonds (distance) P-C4' energy: -30.852 flat angles C4'-P-C4' energy: -32.297 flat angles P-C4'-P energy: -18.936 tors. eta vs tors. theta energy: -50.768 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.303 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -593.493955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.493955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.741849 (E_RNA) where: Base-Base interactions energy: -430.561 where: short stacking energy: -166.827 Base-Backbone interact. energy: -0.001 local terms energy: -163.179495 where: bonds (distance) C4'-P energy: -28.504 bonds (distance) P-C4' energy: -29.718 flat angles C4'-P-C4' energy: -31.376 flat angles P-C4'-P energy: -24.712 tors. eta vs tors. theta energy: -48.871 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: 10 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -595.131599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.131599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.231115 (E_RNA) where: Base-Base interactions energy: -430.798 where: short stacking energy: -168.961 Base-Backbone interact. energy: -0.673 local terms energy: -163.759481 where: bonds (distance) C4'-P energy: -26.227 bonds (distance) P-C4' energy: -30.090 flat angles C4'-P-C4' energy: -31.273 flat angles P-C4'-P energy: -24.029 tors. eta vs tors. theta energy: -52.141 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -592.363979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.363979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.772042 (E_RNA) where: Base-Base interactions energy: -428.194 where: short stacking energy: -166.703 Base-Backbone interact. energy: -0.281 local terms energy: -164.297287 where: bonds (distance) C4'-P energy: -23.293 bonds (distance) P-C4' energy: -33.841 flat angles C4'-P-C4' energy: -30.286 flat angles P-C4'-P energy: -26.921 tors. eta vs tors. theta energy: -49.957 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -574.488685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.488685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.012940 (E_RNA) where: Base-Base interactions energy: -430.637 where: short stacking energy: -161.799 Base-Backbone interact. energy: -0.002 local terms energy: -144.373962 where: bonds (distance) C4'-P energy: -23.231 bonds (distance) P-C4' energy: -25.029 flat angles C4'-P-C4' energy: -27.041 flat angles P-C4'-P energy: -21.630 tors. eta vs tors. theta energy: -47.442 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: 7 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -575.510006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.510006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.865970 (E_RNA) where: Base-Base interactions energy: -433.221 where: short stacking energy: -164.409 Base-Backbone interact. energy: -0.009 local terms energy: -142.636504 where: bonds (distance) C4'-P energy: -22.872 bonds (distance) P-C4' energy: -23.348 flat angles C4'-P-C4' energy: -28.829 flat angles P-C4'-P energy: -19.662 tors. eta vs tors. theta energy: -47.924 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: 6 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -514.047920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.047920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.974721 (E_RNA) where: Base-Base interactions energy: -388.507 where: short stacking energy: -139.183 Base-Backbone interact. energy: -0.210 local terms energy: -126.257994 where: bonds (distance) C4'-P energy: -19.142 bonds (distance) P-C4' energy: -30.543 flat angles C4'-P-C4' energy: -20.010 flat angles P-C4'-P energy: -20.255 tors. eta vs tors. theta energy: -36.308 Dist. restrs. and SS energy: 0.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -487.808287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.808287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.303441 (E_RNA) where: Base-Base interactions energy: -375.401 where: short stacking energy: -132.790 Base-Backbone interact. energy: -0.123 local terms energy: -112.779263 where: bonds (distance) C4'-P energy: -13.548 bonds (distance) P-C4' energy: -19.934 flat angles C4'-P-C4' energy: -28.630 flat angles P-C4'-P energy: -15.374 tors. eta vs tors. theta energy: -35.293 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: 3 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -470.983041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.983041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.921918 (E_RNA) where: Base-Base interactions energy: -353.097 where: short stacking energy: -123.164 Base-Backbone interact. energy: 1.901 local terms energy: -120.725952 where: bonds (distance) C4'-P energy: -24.613 bonds (distance) P-C4' energy: -19.911 flat angles C4'-P-C4' energy: -27.601 flat angles P-C4'-P energy: -11.669 tors. eta vs tors. theta energy: -36.932 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -490.215302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.215302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.031428 (E_RNA) where: Base-Base interactions energy: -369.082 where: short stacking energy: -143.845 Base-Backbone interact. energy: 4.583 local terms energy: -126.532328 where: bonds (distance) C4'-P energy: -12.681 bonds (distance) P-C4' energy: -22.377 flat angles C4'-P-C4' energy: -32.648 flat angles P-C4'-P energy: -20.086 tors. eta vs tors. theta energy: -38.741 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -598.452314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.452314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.868749 (E_RNA) where: Base-Base interactions energy: -427.366 where: short stacking energy: -169.056 Base-Backbone interact. energy: -0.876 local terms energy: -170.688086 where: bonds (distance) C4'-P energy: -29.100 bonds (distance) P-C4' energy: -29.250 flat angles C4'-P-C4' energy: -34.563 flat angles P-C4'-P energy: -24.154 tors. eta vs tors. theta energy: -53.621 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -598.648064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.648064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.749805 (E_RNA) where: Base-Base interactions energy: -442.112 where: short stacking energy: -170.265 Base-Backbone interact. energy: -0.000 local terms energy: -156.637298 where: bonds (distance) C4'-P energy: -22.504 bonds (distance) P-C4' energy: -25.401 flat angles C4'-P-C4' energy: -31.220 flat angles P-C4'-P energy: -26.933 tors. eta vs tors. theta energy: -50.579 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -582.386228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.386228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.857202 (E_RNA) where: Base-Base interactions energy: -434.811 where: short stacking energy: -169.646 Base-Backbone interact. energy: -0.002 local terms energy: -149.099948 where: bonds (distance) C4'-P energy: -16.249 bonds (distance) P-C4' energy: -30.861 flat angles C4'-P-C4' energy: -31.720 flat angles P-C4'-P energy: -22.078 tors. eta vs tors. theta energy: -48.192 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.055 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -581.736002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.736002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.180605 (E_RNA) where: Base-Base interactions energy: -434.246 where: short stacking energy: -167.662 Base-Backbone interact. energy: -0.016 local terms energy: -147.918616 where: bonds (distance) C4'-P energy: -27.463 bonds (distance) P-C4' energy: -23.537 flat angles C4'-P-C4' energy: -28.578 flat angles P-C4'-P energy: -18.122 tors. eta vs tors. theta energy: -50.219 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: 5 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -585.035306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.035306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.858837 (E_RNA) where: Base-Base interactions energy: -422.166 where: short stacking energy: -169.302 Base-Backbone interact. energy: -0.619 local terms energy: -163.449653 where: bonds (distance) C4'-P energy: -27.394 bonds (distance) P-C4' energy: -30.921 flat angles C4'-P-C4' energy: -31.558 flat angles P-C4'-P energy: -24.974 tors. eta vs tors. theta energy: -48.603 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.376 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -581.496496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.496496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.950915 (E_RNA) where: Base-Base interactions energy: -421.896 where: short stacking energy: -161.250 Base-Backbone interact. energy: -0.004 local terms energy: -160.051624 where: bonds (distance) C4'-P energy: -28.669 bonds (distance) P-C4' energy: -31.590 flat angles C4'-P-C4' energy: -30.802 flat angles P-C4'-P energy: -19.718 tors. eta vs tors. theta energy: -49.273 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -519.303560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.303560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.503168 (E_RNA) where: Base-Base interactions energy: -392.431 where: short stacking energy: -140.011 Base-Backbone interact. energy: -0.382 local terms energy: -126.689623 where: bonds (distance) C4'-P energy: -21.935 bonds (distance) P-C4' energy: -23.817 flat angles C4'-P-C4' energy: -28.619 flat angles P-C4'-P energy: -12.579 tors. eta vs tors. theta energy: -39.739 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -481.070685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.070685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.754242 (E_RNA) where: Base-Base interactions energy: -367.716 where: short stacking energy: -134.360 Base-Backbone interact. energy: 2.064 local terms energy: -116.102625 where: bonds (distance) C4'-P energy: -18.123 bonds (distance) P-C4' energy: -17.420 flat angles C4'-P-C4' energy: -27.858 flat angles P-C4'-P energy: -18.460 tors. eta vs tors. theta energy: -34.242 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: 9, replica: 3 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -479.351759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.351759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.569795 (E_RNA) where: Base-Base interactions energy: -352.981 where: short stacking energy: -130.714 Base-Backbone interact. energy: -0.269 local terms energy: -129.319211 where: bonds (distance) C4'-P energy: -23.381 bonds (distance) P-C4' energy: -26.082 flat angles C4'-P-C4' energy: -24.815 flat angles P-C4'-P energy: -18.654 tors. eta vs tors. theta energy: -36.388 Dist. restrs. and SS energy: 3.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -497.719268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.719268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.680000 (E_RNA) where: Base-Base interactions energy: -367.347 where: short stacking energy: -140.468 Base-Backbone interact. energy: 0.431 local terms energy: -131.763937 where: bonds (distance) C4'-P energy: -26.864 bonds (distance) P-C4' energy: -22.417 flat angles C4'-P-C4' energy: -24.284 flat angles P-C4'-P energy: -17.866 tors. eta vs tors. theta energy: -40.333 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -608.716710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.716710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.810225 (E_RNA) where: Base-Base interactions energy: -448.757 where: short stacking energy: -169.232 Base-Backbone interact. energy: -0.044 local terms energy: -160.009039 where: bonds (distance) C4'-P energy: -25.099 bonds (distance) P-C4' energy: -29.219 flat angles C4'-P-C4' energy: -30.437 flat angles P-C4'-P energy: -26.789 tors. eta vs tors. theta energy: -48.466 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: 1 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -593.090250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.090250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.419666 (E_RNA) where: Base-Base interactions energy: -430.342 where: short stacking energy: -158.892 Base-Backbone interact. energy: -0.147 local terms energy: -162.930568 where: bonds (distance) C4'-P energy: -30.532 bonds (distance) P-C4' energy: -24.597 flat angles C4'-P-C4' energy: -34.367 flat angles P-C4'-P energy: -22.439 tors. eta vs tors. theta energy: -50.995 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: 9 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -590.446623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.446623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.540292 (E_RNA) where: Base-Base interactions energy: -432.790 where: short stacking energy: -166.503 Base-Backbone interact. energy: -0.000 local terms energy: -157.749719 where: bonds (distance) C4'-P energy: -26.573 bonds (distance) P-C4' energy: -28.557 flat angles C4'-P-C4' energy: -32.640 flat angles P-C4'-P energy: -22.080 tors. eta vs tors. theta energy: -47.900 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -592.146862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.146862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.277851 (E_RNA) where: Base-Base interactions energy: -429.507 where: short stacking energy: -162.768 Base-Backbone interact. energy: -0.428 local terms energy: -162.343245 where: bonds (distance) C4'-P energy: -27.092 bonds (distance) P-C4' energy: -24.923 flat angles C4'-P-C4' energy: -35.042 flat angles P-C4'-P energy: -24.449 tors. eta vs tors. theta energy: -50.837 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: 5, replica: 7 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -590.298158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.298158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.655504 (E_RNA) where: Base-Base interactions energy: -436.455 where: short stacking energy: -169.609 Base-Backbone interact. energy: -0.578 local terms energy: -153.622700 where: bonds (distance) C4'-P energy: -22.478 bonds (distance) P-C4' energy: -27.508 flat angles C4'-P-C4' energy: -29.558 flat angles P-C4'-P energy: -23.612 tors. eta vs tors. theta energy: -50.466 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -576.932490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.932490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.362128 (E_RNA) where: Base-Base interactions energy: -423.706 where: short stacking energy: -165.552 Base-Backbone interact. energy: -0.001 local terms energy: -153.655090 where: bonds (distance) C4'-P energy: -20.107 bonds (distance) P-C4' energy: -29.237 flat angles C4'-P-C4' energy: -31.932 flat angles P-C4'-P energy: -21.194 tors. eta vs tors. theta energy: -51.185 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -519.268887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.268887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.720172 (E_RNA) where: Base-Base interactions energy: -390.860 where: short stacking energy: -137.120 Base-Backbone interact. energy: 4.465 local terms energy: -133.325474 where: bonds (distance) C4'-P energy: -28.422 bonds (distance) P-C4' energy: -26.176 flat angles C4'-P-C4' energy: -26.787 flat angles P-C4'-P energy: -10.703 tors. eta vs tors. theta energy: -41.237 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -504.637105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.637105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.004767 (E_RNA) where: Base-Base interactions energy: -372.815 where: short stacking energy: -139.303 Base-Backbone interact. energy: -0.015 local terms energy: -132.175124 where: bonds (distance) C4'-P energy: -26.515 bonds (distance) P-C4' energy: -24.850 flat angles C4'-P-C4' energy: -24.580 flat angles P-C4'-P energy: -17.950 tors. eta vs tors. theta energy: -38.279 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: 2 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -513.455359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.455359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.518871 (E_RNA) where: Base-Base interactions energy: -371.247 where: short stacking energy: -130.540 Base-Backbone interact. energy: -0.312 local terms energy: -142.959713 where: bonds (distance) C4'-P energy: -25.188 bonds (distance) P-C4' energy: -27.207 flat angles C4'-P-C4' energy: -28.888 flat angles P-C4'-P energy: -18.284 tors. eta vs tors. theta energy: -43.393 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: 3 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -466.819492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.819492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.827121 (E_RNA) where: Base-Base interactions energy: -340.264 where: short stacking energy: -123.196 Base-Backbone interact. energy: 1.244 local terms energy: -130.806767 where: bonds (distance) C4'-P energy: -32.381 bonds (distance) P-C4' energy: -14.129 flat angles C4'-P-C4' energy: -25.380 flat angles P-C4'-P energy: -21.119 tors. eta vs tors. theta energy: -37.798 Dist. restrs. and SS energy: 3.008 (S_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: 325 Temperature: 0.900000 Total energy: -614.244036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.244036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.569611 (E_RNA) where: Base-Base interactions energy: -451.128 where: short stacking energy: -173.179 Base-Backbone interact. energy: -0.212 local terms energy: -164.133918 where: bonds (distance) C4'-P energy: -25.443 bonds (distance) P-C4' energy: -29.676 flat angles C4'-P-C4' energy: -33.703 flat angles P-C4'-P energy: -26.810 tors. eta vs tors. theta energy: -48.501 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.904 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -599.694324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.694324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.789723 (E_RNA) where: Base-Base interactions energy: -446.712 where: short stacking energy: -176.483 Base-Backbone interact. energy: -0.588 local terms energy: -152.490251 where: bonds (distance) C4'-P energy: -26.163 bonds (distance) P-C4' energy: -30.160 flat angles C4'-P-C4' energy: -25.372 flat angles P-C4'-P energy: -24.424 tors. eta vs tors. theta energy: -46.370 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: 325 Temperature: 1.000000 Total energy: -590.049873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.049873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.691939 (E_RNA) where: Base-Base interactions energy: -433.567 where: short stacking energy: -166.798 Base-Backbone interact. energy: -0.126 local terms energy: -158.346034 where: bonds (distance) C4'-P energy: -26.811 bonds (distance) P-C4' energy: -26.173 flat angles C4'-P-C4' energy: -32.726 flat angles P-C4'-P energy: -23.692 tors. eta vs tors. theta energy: -48.945 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.347 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -587.671957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.671957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.900087 (E_RNA) where: Base-Base interactions energy: -434.681 where: short stacking energy: -167.542 Base-Backbone interact. energy: -0.001 local terms energy: -153.217961 where: bonds (distance) C4'-P energy: -29.469 bonds (distance) P-C4' energy: -22.139 flat angles C4'-P-C4' energy: -30.681 flat angles P-C4'-P energy: -24.951 tors. eta vs tors. theta energy: -45.978 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -584.706786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.706786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.367146 (E_RNA) where: Base-Base interactions energy: -436.766 where: short stacking energy: -167.349 Base-Backbone interact. energy: -0.042 local terms energy: -148.558778 where: bonds (distance) C4'-P energy: -28.578 bonds (distance) P-C4' energy: -22.297 flat angles C4'-P-C4' energy: -27.286 flat angles P-C4'-P energy: -20.950 tors. eta vs tors. theta energy: -49.448 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: 6, replica: 5 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -568.860207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.860207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.320799 (E_RNA) where: Base-Base interactions energy: -417.954 where: short stacking energy: -159.480 Base-Backbone interact. energy: 0.488 local terms energy: -151.853977 where: bonds (distance) C4'-P energy: -15.358 bonds (distance) P-C4' energy: -29.028 flat angles C4'-P-C4' energy: -34.330 flat angles P-C4'-P energy: -22.662 tors. eta vs tors. theta energy: -50.476 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: 6 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -520.950320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.950320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.800669 (E_RNA) where: Base-Base interactions energy: -396.709 where: short stacking energy: -147.352 Base-Backbone interact. energy: -0.122 local terms energy: -124.969939 where: bonds (distance) C4'-P energy: -16.791 bonds (distance) P-C4' energy: -20.570 flat angles C4'-P-C4' energy: -28.041 flat angles P-C4'-P energy: -20.006 tors. eta vs tors. theta energy: -39.562 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: 8, replica: 8 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -513.760894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.760894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.570207 (E_RNA) where: Base-Base interactions energy: -386.085 where: short stacking energy: -138.511 Base-Backbone interact. energy: -0.176 local terms energy: -128.309179 where: bonds (distance) C4'-P energy: -20.727 bonds (distance) P-C4' energy: -25.876 flat angles C4'-P-C4' energy: -25.837 flat angles P-C4'-P energy: -15.061 tors. eta vs tors. theta energy: -40.809 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -509.578891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.578891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.165691 (E_RNA) where: Base-Base interactions energy: -376.373 where: short stacking energy: -137.560 Base-Backbone interact. energy: 2.139 local terms energy: -135.931425 where: bonds (distance) C4'-P energy: -25.497 bonds (distance) P-C4' energy: -28.054 flat angles C4'-P-C4' energy: -28.463 flat angles P-C4'-P energy: -17.860 tors. eta vs tors. theta energy: -36.058 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: 10, replica: 3 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -493.565905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.565905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.998313 (E_RNA) where: Base-Base interactions energy: -369.183 where: short stacking energy: -133.966 Base-Backbone interact. energy: 0.891 local terms energy: -125.706846 where: bonds (distance) C4'-P energy: -21.870 bonds (distance) P-C4' energy: -22.891 flat angles C4'-P-C4' energy: -22.885 flat angles P-C4'-P energy: -21.192 tors. eta vs tors. theta energy: -36.869 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -601.924110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.924110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.016485 (E_RNA) where: Base-Base interactions energy: -443.339 where: short stacking energy: -176.225 Base-Backbone interact. energy: -0.003 local terms energy: -158.674478 where: bonds (distance) C4'-P energy: -24.334 bonds (distance) P-C4' energy: -28.525 flat angles C4'-P-C4' energy: -33.984 flat angles P-C4'-P energy: -23.391 tors. eta vs tors. theta energy: -48.440 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: 10 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -594.959681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.959681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.340323 (E_RNA) where: Base-Base interactions energy: -437.372 where: short stacking energy: -169.548 Base-Backbone interact. energy: -0.000 local terms energy: -162.717195 where: bonds (distance) C4'-P energy: -26.486 bonds (distance) P-C4' energy: -32.397 flat angles C4'-P-C4' energy: -31.541 flat angles P-C4'-P energy: -22.515 tors. eta vs tors. theta energy: -49.779 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.750 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -595.879727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.879727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.407349 (E_RNA) where: Base-Base interactions energy: -432.454 where: short stacking energy: -167.529 Base-Backbone interact. energy: -0.000 local terms energy: -163.952680 where: bonds (distance) C4'-P energy: -28.268 bonds (distance) P-C4' energy: -28.195 flat angles C4'-P-C4' energy: -34.629 flat angles P-C4'-P energy: -21.989 tors. eta vs tors. theta energy: -50.872 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -583.590636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.590636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.861128 (E_RNA) where: Base-Base interactions energy: -428.269 where: short stacking energy: -165.496 Base-Backbone interact. energy: -0.001 local terms energy: -155.591179 where: bonds (distance) C4'-P energy: -29.502 bonds (distance) P-C4' energy: -28.714 flat angles C4'-P-C4' energy: -27.053 flat angles P-C4'-P energy: -21.343 tors. eta vs tors. theta energy: -48.980 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: 5 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -585.181302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.181302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.746450 (E_RNA) where: Base-Base interactions energy: -419.689 where: short stacking energy: -158.535 Base-Backbone interact. energy: -0.001 local terms energy: -166.057366 where: bonds (distance) C4'-P energy: -29.104 bonds (distance) P-C4' energy: -27.575 flat angles C4'-P-C4' energy: -34.233 flat angles P-C4'-P energy: -26.664 tors. eta vs tors. theta energy: -48.481 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: 4 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -570.520755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.520755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.892899 (E_RNA) where: Base-Base interactions energy: -417.989 where: short stacking energy: -165.923 Base-Backbone interact. energy: -0.002 local terms energy: -152.901944 where: bonds (distance) C4'-P energy: -25.576 bonds (distance) P-C4' energy: -28.555 flat angles C4'-P-C4' energy: -30.408 flat angles P-C4'-P energy: -21.205 tors. eta vs tors. theta energy: -47.158 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: 8 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -513.754733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.754733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.021154 (E_RNA) where: Base-Base interactions energy: -384.213 where: short stacking energy: -132.944 Base-Backbone interact. energy: 0.214 local terms energy: -130.895520 where: bonds (distance) C4'-P energy: -19.391 bonds (distance) P-C4' energy: -27.468 flat angles C4'-P-C4' energy: -25.366 flat angles P-C4'-P energy: -19.302 tors. eta vs tors. theta energy: -39.368 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.873 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -525.103680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.103680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.913584 (E_RNA) where: Base-Base interactions energy: -400.504 where: short stacking energy: -150.446 Base-Backbone interact. energy: 2.495 local terms energy: -127.904496 where: bonds (distance) C4'-P energy: -26.449 bonds (distance) P-C4' energy: -17.195 flat angles C4'-P-C4' energy: -23.449 flat angles P-C4'-P energy: -23.326 tors. eta vs tors. theta energy: -37.485 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: 9, replica: 3 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -493.815493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.815493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.503677 (E_RNA) where: Base-Base interactions energy: -367.126 where: short stacking energy: -137.319 Base-Backbone interact. energy: 5.894 local terms energy: -134.271530 where: bonds (distance) C4'-P energy: -32.851 bonds (distance) P-C4' energy: -21.446 flat angles C4'-P-C4' energy: -22.109 flat angles P-C4'-P energy: -20.644 tors. eta vs tors. theta energy: -37.222 Dist. restrs. and SS energy: 1.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -495.122534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.122534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.285574 (E_RNA) where: Base-Base interactions energy: -357.938 where: short stacking energy: -136.256 Base-Backbone interact. energy: 0.633 local terms energy: -139.980660 where: bonds (distance) C4'-P energy: -23.858 bonds (distance) P-C4' energy: -28.900 flat angles C4'-P-C4' energy: -25.552 flat angles P-C4'-P energy: -22.184 tors. eta vs tors. theta energy: -39.486 Dist. restrs. and SS energy: 2.163 (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: 9 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -601.292676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.292676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.534352 (E_RNA) where: Base-Base interactions energy: -439.555 where: short stacking energy: -171.062 Base-Backbone interact. energy: -0.001 local terms energy: -161.978090 where: bonds (distance) C4'-P energy: -27.332 bonds (distance) P-C4' energy: -26.415 flat angles C4'-P-C4' energy: -34.683 flat angles P-C4'-P energy: -24.238 tors. eta vs tors. theta energy: -49.311 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -599.545698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.545698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.714671 (E_RNA) where: Base-Base interactions energy: -442.509 where: short stacking energy: -171.463 Base-Backbone interact. energy: -0.000 local terms energy: -157.205111 where: bonds (distance) C4'-P energy: -30.482 bonds (distance) P-C4' energy: -27.179 flat angles C4'-P-C4' energy: -29.872 flat angles P-C4'-P energy: -20.403 tors. eta vs tors. theta energy: -49.269 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -584.167861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.167861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.206524 (E_RNA) where: Base-Base interactions energy: -436.267 where: short stacking energy: -168.429 Base-Backbone interact. energy: -0.007 local terms energy: -148.344000 where: bonds (distance) C4'-P energy: -24.006 bonds (distance) P-C4' energy: -22.229 flat angles C4'-P-C4' energy: -31.826 flat angles P-C4'-P energy: -21.375 tors. eta vs tors. theta energy: -48.908 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.411 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -592.582301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.582301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.902792 (E_RNA) where: Base-Base interactions energy: -431.931 where: short stacking energy: -172.796 Base-Backbone interact. energy: -0.124 local terms energy: -160.847651 where: bonds (distance) C4'-P energy: -25.902 bonds (distance) P-C4' energy: -32.968 flat angles C4'-P-C4' energy: -32.282 flat angles P-C4'-P energy: -20.184 tors. eta vs tors. theta energy: -49.512 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -584.724840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.724840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.193921 (E_RNA) where: Base-Base interactions energy: -427.425 where: short stacking energy: -164.018 Base-Backbone interact. energy: -0.156 local terms energy: -157.613039 where: bonds (distance) C4'-P energy: -23.048 bonds (distance) P-C4' energy: -28.619 flat angles C4'-P-C4' energy: -32.161 flat angles P-C4'-P energy: -25.248 tors. eta vs tors. theta energy: -48.537 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: 6, replica: 4 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -575.199884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.199884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.562719 (E_RNA) where: Base-Base interactions energy: -416.732 where: short stacking energy: -162.167 Base-Backbone interact. energy: -0.122 local terms energy: -159.053765 where: bonds (distance) C4'-P energy: -26.306 bonds (distance) P-C4' energy: -25.744 flat angles C4'-P-C4' energy: -30.981 flat angles P-C4'-P energy: -27.433 tors. eta vs tors. theta energy: -48.590 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.345 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -515.992679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.992679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.327374 (E_RNA) where: Base-Base interactions energy: -392.395 where: short stacking energy: -143.156 Base-Backbone interact. energy: -0.176 local terms energy: -123.756072 where: bonds (distance) C4'-P energy: -24.080 bonds (distance) P-C4' energy: -25.011 flat angles C4'-P-C4' energy: -22.987 flat angles P-C4'-P energy: -14.510 tors. eta vs tors. theta energy: -37.168 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: 6 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -512.655242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.655242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.425419 (E_RNA) where: Base-Base interactions energy: -386.297 where: short stacking energy: -135.129 Base-Backbone interact. energy: 6.925 local terms energy: -134.053035 where: bonds (distance) C4'-P energy: -24.375 bonds (distance) P-C4' energy: -25.661 flat angles C4'-P-C4' energy: -28.100 flat angles P-C4'-P energy: -16.999 tors. eta vs tors. theta energy: -38.918 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: 9, replica: 3 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -481.796066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.796066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.106588 (E_RNA) where: Base-Base interactions energy: -362.345 where: short stacking energy: -135.416 Base-Backbone interact. energy: 0.180 local terms energy: -121.941856 where: bonds (distance) C4'-P energy: -25.768 bonds (distance) P-C4' energy: -21.031 flat angles C4'-P-C4' energy: -22.391 flat angles P-C4'-P energy: -19.809 tors. eta vs tors. theta energy: -32.943 Dist. restrs. and SS energy: 2.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -484.883975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.883975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.323710 (E_RNA) where: Base-Base interactions energy: -362.263 where: short stacking energy: -135.365 Base-Backbone interact. energy: 4.159 local terms energy: -133.219746 where: bonds (distance) C4'-P energy: -25.464 bonds (distance) P-C4' energy: -17.064 flat angles C4'-P-C4' energy: -29.414 flat angles P-C4'-P energy: -23.880 tors. eta vs tors. theta energy: -37.397 Dist. restrs. and SS energy: 6.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -603.774939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.774939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.038510 (E_RNA) where: Base-Base interactions energy: -443.424 where: short stacking energy: -170.743 Base-Backbone interact. energy: -0.004 local terms energy: -160.610230 where: bonds (distance) C4'-P energy: -30.204 bonds (distance) P-C4' energy: -25.012 flat angles C4'-P-C4' energy: -33.657 flat angles P-C4'-P energy: -23.857 tors. eta vs tors. theta energy: -47.879 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -599.568249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.568249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.898983 (E_RNA) where: Base-Base interactions energy: -434.295 where: short stacking energy: -166.213 Base-Backbone interact. energy: -0.001 local terms energy: -165.602942 where: bonds (distance) C4'-P energy: -30.907 bonds (distance) P-C4' energy: -30.815 flat angles C4'-P-C4' energy: -32.261 flat angles P-C4'-P energy: -22.073 tors. eta vs tors. theta energy: -49.547 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: 328 Temperature: 1.000000 Total energy: -600.716474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.716474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.412525 (E_RNA) where: Base-Base interactions energy: -440.738 where: short stacking energy: -169.823 Base-Backbone interact. energy: -0.001 local terms energy: -161.461883 where: bonds (distance) C4'-P energy: -27.821 bonds (distance) P-C4' energy: -28.334 flat angles C4'-P-C4' energy: -28.035 flat angles P-C4'-P energy: -25.761 tors. eta vs tors. theta energy: -51.510 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.789 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -585.611816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.611816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.193192 (E_RNA) where: Base-Base interactions energy: -432.744 where: short stacking energy: -167.904 Base-Backbone interact. energy: -0.041 local terms energy: -153.408530 where: bonds (distance) C4'-P energy: -22.538 bonds (distance) P-C4' energy: -24.438 flat angles C4'-P-C4' energy: -32.531 flat angles P-C4'-P energy: -24.061 tors. eta vs tors. theta energy: -49.841 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: 5, replica: 4 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -575.323049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.323049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.629718 (E_RNA) where: Base-Base interactions energy: -427.822 where: short stacking energy: -161.594 Base-Backbone interact. energy: -1.437 local terms energy: -146.371164 where: bonds (distance) C4'-P energy: -21.499 bonds (distance) P-C4' energy: -22.817 flat angles C4'-P-C4' energy: -31.701 flat angles P-C4'-P energy: -20.642 tors. eta vs tors. theta energy: -49.711 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -574.903794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.903794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.283862 (E_RNA) where: Base-Base interactions energy: -418.198 where: short stacking energy: -160.565 Base-Backbone interact. energy: -0.003 local terms energy: -157.083295 where: bonds (distance) C4'-P energy: -26.946 bonds (distance) P-C4' energy: -29.669 flat angles C4'-P-C4' energy: -25.232 flat angles P-C4'-P energy: -25.598 tors. eta vs tors. theta energy: -49.638 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: 8 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -507.490714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.490714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.364395 (E_RNA) where: Base-Base interactions energy: -378.609 where: short stacking energy: -143.961 Base-Backbone interact. energy: 0.066 local terms energy: -129.820631 where: bonds (distance) C4'-P energy: -23.257 bonds (distance) P-C4' energy: -24.428 flat angles C4'-P-C4' energy: -28.488 flat angles P-C4'-P energy: -17.475 tors. eta vs tors. theta energy: -36.172 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: 8, replica: 6 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -521.561898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.561898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.971676 (E_RNA) where: Base-Base interactions energy: -391.531 where: short stacking energy: -141.479 Base-Backbone interact. energy: 0.152 local terms energy: -130.592830 where: bonds (distance) C4'-P energy: -21.566 bonds (distance) P-C4' energy: -23.257 flat angles C4'-P-C4' energy: -26.528 flat angles P-C4'-P energy: -20.931 tors. eta vs tors. theta energy: -38.311 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: 9, replica: 2 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -501.651630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.651630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.215175 (E_RNA) where: Base-Base interactions energy: -366.074 where: short stacking energy: -130.116 Base-Backbone interact. energy: -1.010 local terms energy: -135.131188 where: bonds (distance) C4'-P energy: -27.037 bonds (distance) P-C4' energy: -26.906 flat angles C4'-P-C4' energy: -25.991 flat angles P-C4'-P energy: -16.811 tors. eta vs tors. theta energy: -38.387 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: 10, replica: 3 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -466.964081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.964081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.007554 (E_RNA) where: Base-Base interactions energy: -359.111 where: short stacking energy: -123.821 Base-Backbone interact. energy: 1.180 local terms energy: -114.076768 where: bonds (distance) C4'-P energy: -12.159 bonds (distance) P-C4' energy: -21.813 flat angles C4'-P-C4' energy: -24.482 flat angles P-C4'-P energy: -17.485 tors. eta vs tors. theta energy: -38.137 Dist. restrs. and SS energy: 5.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -595.537513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.537513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.773772 (E_RNA) where: Base-Base interactions energy: -447.817 where: short stacking energy: -176.106 Base-Backbone interact. energy: -0.001 local terms energy: -147.955832 where: bonds (distance) C4'-P energy: -17.223 bonds (distance) P-C4' energy: -25.186 flat angles C4'-P-C4' energy: -33.226 flat angles P-C4'-P energy: -23.546 tors. eta vs tors. theta energy: -48.776 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: 329 Temperature: 0.950000 Total energy: -605.236214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.236214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.359814 (E_RNA) where: Base-Base interactions energy: -442.569 where: short stacking energy: -165.332 Base-Backbone interact. energy: -0.333 local terms energy: -162.719891 where: bonds (distance) C4'-P energy: -23.731 bonds (distance) P-C4' energy: -32.440 flat angles C4'-P-C4' energy: -31.893 flat angles P-C4'-P energy: -25.369 tors. eta vs tors. theta energy: -49.287 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.262 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -596.036673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.036673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.139727 (E_RNA) where: Base-Base interactions energy: -430.512 where: short stacking energy: -167.599 Base-Backbone interact. energy: -0.001 local terms energy: -165.627117 where: bonds (distance) C4'-P energy: -25.013 bonds (distance) P-C4' energy: -30.337 flat angles C4'-P-C4' energy: -31.823 flat angles P-C4'-P energy: -28.141 tors. eta vs tors. theta energy: -50.314 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: 10 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -589.496982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.496982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.779420 (E_RNA) where: Base-Base interactions energy: -428.430 where: short stacking energy: -164.069 Base-Backbone interact. energy: -0.004 local terms energy: -161.345365 where: bonds (distance) C4'-P energy: -28.167 bonds (distance) P-C4' energy: -31.294 flat angles C4'-P-C4' energy: -33.673 flat angles P-C4'-P energy: -18.096 tors. eta vs tors. theta energy: -50.116 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: 4 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -588.752939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.752939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.436046 (E_RNA) where: Base-Base interactions energy: -430.203 where: short stacking energy: -161.532 Base-Backbone interact. energy: -0.001 local terms energy: -159.232056 where: bonds (distance) C4'-P energy: -23.621 bonds (distance) P-C4' energy: -29.516 flat angles C4'-P-C4' energy: -31.045 flat angles P-C4'-P energy: -25.082 tors. eta vs tors. theta energy: -49.969 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: 329 Temperature: 1.150000 Total energy: -570.563137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.563137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.015483 (E_RNA) where: Base-Base interactions energy: -432.300 where: short stacking energy: -170.099 Base-Backbone interact. energy: -0.014 local terms energy: -138.701045 where: bonds (distance) C4'-P energy: -22.674 bonds (distance) P-C4' energy: -22.476 flat angles C4'-P-C4' energy: -29.421 flat angles P-C4'-P energy: -15.794 tors. eta vs tors. theta energy: -48.335 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: 8 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -517.862112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.862112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.322112 (E_RNA) where: Base-Base interactions energy: -394.727 where: short stacking energy: -139.299 Base-Backbone interact. energy: 2.597 local terms energy: -126.191861 where: bonds (distance) C4'-P energy: -16.343 bonds (distance) P-C4' energy: -21.652 flat angles C4'-P-C4' energy: -29.928 flat angles P-C4'-P energy: -18.704 tors. eta vs tors. theta energy: -39.564 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -511.358432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.358432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.152664 (E_RNA) where: Base-Base interactions energy: -377.116 where: short stacking energy: -140.976 Base-Backbone interact. energy: 1.527 local terms energy: -144.563951 where: bonds (distance) C4'-P energy: -27.883 bonds (distance) P-C4' energy: -26.198 flat angles C4'-P-C4' energy: -28.477 flat angles P-C4'-P energy: -24.654 tors. eta vs tors. theta energy: -37.352 Dist. restrs. and SS energy: 8.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -519.567173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.567173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.364511 (E_RNA) where: Base-Base interactions energy: -395.343 where: short stacking energy: -150.892 Base-Backbone interact. energy: 3.024 local terms energy: -128.046302 where: bonds (distance) C4'-P energy: -21.043 bonds (distance) P-C4' energy: -16.791 flat angles C4'-P-C4' energy: -27.214 flat angles P-C4'-P energy: -20.409 tors. eta vs tors. theta energy: -42.590 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -466.521616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.521616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.440573 (E_RNA) where: Base-Base interactions energy: -344.155 where: short stacking energy: -126.835 Base-Backbone interact. energy: 3.772 local terms energy: -128.057823 where: bonds (distance) C4'-P energy: -21.514 bonds (distance) P-C4' energy: -26.343 flat angles C4'-P-C4' energy: -26.992 flat angles P-C4'-P energy: -19.244 tors. eta vs tors. theta energy: -33.966 Dist. restrs. and SS energy: 1.919 (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: 9 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -602.416547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.416547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.520211 (E_RNA) where: Base-Base interactions energy: -444.037 where: short stacking energy: -170.590 Base-Backbone interact. energy: -0.001 local terms energy: -158.482051 where: bonds (distance) C4'-P energy: -27.898 bonds (distance) P-C4' energy: -27.753 flat angles C4'-P-C4' energy: -28.621 flat angles P-C4'-P energy: -25.190 tors. eta vs tors. theta energy: -49.020 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: 1 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -600.516082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.516082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.829193 (E_RNA) where: Base-Base interactions energy: -436.079 where: short stacking energy: -163.977 Base-Backbone interact. energy: -0.002 local terms energy: -164.749087 where: bonds (distance) C4'-P energy: -25.605 bonds (distance) P-C4' energy: -31.643 flat angles C4'-P-C4' energy: -32.635 flat angles P-C4'-P energy: -24.397 tors. eta vs tors. theta energy: -50.469 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: 7 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -594.825594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.825594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.217445 (E_RNA) where: Base-Base interactions energy: -425.350 where: short stacking energy: -162.997 Base-Backbone interact. energy: -0.001 local terms energy: -169.866706 where: bonds (distance) C4'-P energy: -27.981 bonds (distance) P-C4' energy: -29.914 flat angles C4'-P-C4' energy: -34.703 flat angles P-C4'-P energy: -25.438 tors. eta vs tors. theta energy: -51.831 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -584.398883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.398883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.853605 (E_RNA) where: Base-Base interactions energy: -421.821 where: short stacking energy: -166.568 Base-Backbone interact. energy: -0.003 local terms energy: -163.030060 where: bonds (distance) C4'-P energy: -29.599 bonds (distance) P-C4' energy: -29.349 flat angles C4'-P-C4' energy: -31.455 flat angles P-C4'-P energy: -23.809 tors. eta vs tors. theta energy: -48.819 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -585.777743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.777743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.124616 (E_RNA) where: Base-Base interactions energy: -422.975 where: short stacking energy: -165.988 Base-Backbone interact. energy: -0.001 local terms energy: -163.148574 where: bonds (distance) C4'-P energy: -28.768 bonds (distance) P-C4' energy: -28.316 flat angles C4'-P-C4' energy: -34.277 flat angles P-C4'-P energy: -20.083 tors. eta vs tors. theta energy: -51.705 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -571.470460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.470460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.819498 (E_RNA) where: Base-Base interactions energy: -421.792 where: short stacking energy: -163.713 Base-Backbone interact. energy: -0.001 local terms energy: -150.232501 where: bonds (distance) C4'-P energy: -24.822 bonds (distance) P-C4' energy: -23.872 flat angles C4'-P-C4' energy: -30.121 flat angles P-C4'-P energy: -22.134 tors. eta vs tors. theta energy: -49.283 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -539.121594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.121594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.866059 (E_RNA) where: Base-Base interactions energy: -396.287 where: short stacking energy: -144.394 Base-Backbone interact. energy: -0.405 local terms energy: -143.173571 where: bonds (distance) C4'-P energy: -19.549 bonds (distance) P-C4' energy: -35.248 flat angles C4'-P-C4' energy: -27.896 flat angles P-C4'-P energy: -16.919 tors. eta vs tors. theta energy: -43.562 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -502.018963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.018963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.514592 (E_RNA) where: Base-Base interactions energy: -369.402 where: short stacking energy: -135.454 Base-Backbone interact. energy: -1.543 local terms energy: -134.569789 where: bonds (distance) C4'-P energy: -19.702 bonds (distance) P-C4' energy: -30.132 flat angles C4'-P-C4' energy: -29.001 flat angles P-C4'-P energy: -15.565 tors. eta vs tors. theta energy: -40.170 Dist. restrs. and SS energy: 3.496 (S_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: 330 Temperature: 1.300000 Total energy: -489.861644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.861644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.074660 (E_RNA) where: Base-Base interactions energy: -357.936 where: short stacking energy: -126.792 Base-Backbone interact. energy: 0.672 local terms energy: -133.810596 where: bonds (distance) C4'-P energy: -23.472 bonds (distance) P-C4' energy: -31.750 flat angles C4'-P-C4' energy: -21.930 flat angles P-C4'-P energy: -18.695 tors. eta vs tors. theta energy: -37.964 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: 6 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -504.888745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.888745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.642495 (E_RNA) where: Base-Base interactions energy: -380.205 where: short stacking energy: -135.962 Base-Backbone interact. energy: -0.139 local terms energy: -126.298494 where: bonds (distance) C4'-P energy: -25.907 bonds (distance) P-C4' energy: -24.749 flat angles C4'-P-C4' energy: -24.155 flat angles P-C4'-P energy: -13.777 tors. eta vs tors. theta energy: -37.710 Dist. restrs. and SS energy: 1.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -605.744208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.744208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.926344 (E_RNA) where: Base-Base interactions energy: -446.023 where: short stacking energy: -172.544 Base-Backbone interact. energy: -0.003 local terms energy: -159.900866 where: bonds (distance) C4'-P energy: -26.486 bonds (distance) P-C4' energy: -26.098 flat angles C4'-P-C4' energy: -33.434 flat angles P-C4'-P energy: -23.719 tors. eta vs tors. theta energy: -50.163 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -600.983006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.983006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.673999 (E_RNA) where: Base-Base interactions energy: -438.551 where: short stacking energy: -170.722 Base-Backbone interact. energy: -0.124 local terms energy: -162.998963 where: bonds (distance) C4'-P energy: -25.571 bonds (distance) P-C4' energy: -29.764 flat angles C4'-P-C4' energy: -31.372 flat angles P-C4'-P energy: -25.229 tors. eta vs tors. theta energy: -51.063 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: 3, replica: 1 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -603.703241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.703241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.972034 (E_RNA) where: Base-Base interactions energy: -440.955 where: short stacking energy: -165.132 Base-Backbone interact. energy: -0.000 local terms energy: -164.606057 where: bonds (distance) C4'-P energy: -26.731 bonds (distance) P-C4' energy: -25.907 flat angles C4'-P-C4' energy: -34.735 flat angles P-C4'-P energy: -27.295 tors. eta vs tors. theta energy: -49.938 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.589 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -586.646837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.646837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.835214 (E_RNA) where: Base-Base interactions energy: -428.201 where: short stacking energy: -172.029 Base-Backbone interact. energy: -0.009 local terms energy: -158.624846 where: bonds (distance) C4'-P energy: -21.991 bonds (distance) P-C4' energy: -30.561 flat angles C4'-P-C4' energy: -34.337 flat angles P-C4'-P energy: -19.847 tors. eta vs tors. theta energy: -51.890 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: 10 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -583.246763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.246763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.506532 (E_RNA) where: Base-Base interactions energy: -427.823 where: short stacking energy: -161.321 Base-Backbone interact. energy: -0.006 local terms energy: -155.677420 where: bonds (distance) C4'-P energy: -22.102 bonds (distance) P-C4' energy: -30.645 flat angles C4'-P-C4' energy: -33.392 flat angles P-C4'-P energy: -20.550 tors. eta vs tors. theta energy: -48.989 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -570.694522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.694522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.927642 (E_RNA) where: Base-Base interactions energy: -424.087 where: short stacking energy: -161.850 Base-Backbone interact. energy: -0.003 local terms energy: -148.304458 where: bonds (distance) C4'-P energy: -25.274 bonds (distance) P-C4' energy: -24.500 flat angles C4'-P-C4' energy: -28.420 flat angles P-C4'-P energy: -20.734 tors. eta vs tors. theta energy: -49.377 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.466 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -526.886554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.886554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.559371 (E_RNA) where: Base-Base interactions energy: -400.830 where: short stacking energy: -153.181 Base-Backbone interact. energy: 0.806 local terms energy: -127.534624 where: bonds (distance) C4'-P energy: -22.700 bonds (distance) P-C4' energy: -18.101 flat angles C4'-P-C4' energy: -31.213 flat angles P-C4'-P energy: -15.510 tors. eta vs tors. theta energy: -40.010 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: 8, replica: 2 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -508.025292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.025292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.402381 (E_RNA) where: Base-Base interactions energy: -376.967 where: short stacking energy: -141.757 Base-Backbone interact. energy: 1.211 local terms energy: -134.645997 where: bonds (distance) C4'-P energy: -13.786 bonds (distance) P-C4' energy: -29.317 flat angles C4'-P-C4' energy: -26.252 flat angles P-C4'-P energy: -24.088 tors. eta vs tors. theta energy: -41.204 Dist. restrs. and SS energy: 2.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -468.954837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.954837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.641389 (E_RNA) where: Base-Base interactions energy: -363.215 where: short stacking energy: -137.655 Base-Backbone interact. energy: 2.743 local terms energy: -112.169427 where: bonds (distance) C4'-P energy: -15.312 bonds (distance) P-C4' energy: -20.707 flat angles C4'-P-C4' energy: -28.954 flat angles P-C4'-P energy: -14.657 tors. eta vs tors. theta energy: -32.540 Dist. restrs. and SS energy: 3.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -497.174957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.174957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.263022 (E_RNA) where: Base-Base interactions energy: -361.119 where: short stacking energy: -137.728 Base-Backbone interact. energy: 3.328 local terms energy: -140.471561 where: bonds (distance) C4'-P energy: -21.172 bonds (distance) P-C4' energy: -33.810 flat angles C4'-P-C4' energy: -26.921 flat angles P-C4'-P energy: -17.696 tors. eta vs tors. theta energy: -40.873 Dist. restrs. and SS energy: 1.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -611.767124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.767124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.942329 (E_RNA) where: Base-Base interactions energy: -443.316 where: short stacking energy: -173.248 Base-Backbone interact. energy: -0.002 local terms energy: -168.624871 where: bonds (distance) C4'-P energy: -29.642 bonds (distance) P-C4' energy: -28.441 flat angles C4'-P-C4' energy: -33.734 flat angles P-C4'-P energy: -26.601 tors. eta vs tors. theta energy: -50.207 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -600.626947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.626947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.662296 (E_RNA) where: Base-Base interactions energy: -443.020 where: short stacking energy: -164.787 Base-Backbone interact. energy: -0.001 local terms energy: -157.640707 where: bonds (distance) C4'-P energy: -23.136 bonds (distance) P-C4' energy: -29.614 flat angles C4'-P-C4' energy: -34.759 flat angles P-C4'-P energy: -20.547 tors. eta vs tors. theta energy: -49.585 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: 5 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -601.597062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.597062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.751753 (E_RNA) where: Base-Base interactions energy: -440.395 where: short stacking energy: -170.862 Base-Backbone interact. energy: -0.005 local terms energy: -161.351791 where: bonds (distance) C4'-P energy: -25.485 bonds (distance) P-C4' energy: -26.614 flat angles C4'-P-C4' energy: -35.316 flat angles P-C4'-P energy: -24.334 tors. eta vs tors. theta energy: -49.602 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -589.154463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.154463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.561460 (E_RNA) where: Base-Base interactions energy: -425.332 where: short stacking energy: -165.676 Base-Backbone interact. energy: -0.361 local terms energy: -164.613632 where: bonds (distance) C4'-P energy: -29.593 bonds (distance) P-C4' energy: -27.244 flat angles C4'-P-C4' energy: -31.490 flat angles P-C4'-P energy: -26.225 tors. eta vs tors. theta energy: -50.061 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.745 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -577.283384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.283384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.515419 (E_RNA) where: Base-Base interactions energy: -423.005 where: short stacking energy: -160.454 Base-Backbone interact. energy: -0.043 local terms energy: -154.467116 where: bonds (distance) C4'-P energy: -28.760 bonds (distance) P-C4' energy: -26.550 flat angles C4'-P-C4' energy: -29.541 flat angles P-C4'-P energy: -22.642 tors. eta vs tors. theta energy: -46.975 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: 10 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -587.382051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.382051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.828218 (E_RNA) where: Base-Base interactions energy: -424.695 where: short stacking energy: -165.210 Base-Backbone interact. energy: -0.159 local terms energy: -162.973414 where: bonds (distance) C4'-P energy: -27.979 bonds (distance) P-C4' energy: -34.356 flat angles C4'-P-C4' energy: -29.525 flat angles P-C4'-P energy: -22.828 tors. eta vs tors. theta energy: -48.286 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -521.639208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.639208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.584136 (E_RNA) where: Base-Base interactions energy: -387.823 where: short stacking energy: -142.207 Base-Backbone interact. energy: -0.180 local terms energy: -134.580657 where: bonds (distance) C4'-P energy: -17.212 bonds (distance) P-C4' energy: -28.262 flat angles C4'-P-C4' energy: -28.429 flat angles P-C4'-P energy: -19.044 tors. eta vs tors. theta energy: -41.633 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -517.466906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.466906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.499738 (E_RNA) where: Base-Base interactions energy: -382.452 where: short stacking energy: -139.183 Base-Backbone interact. energy: -0.393 local terms energy: -135.654476 where: bonds (distance) C4'-P energy: -27.621 bonds (distance) P-C4' energy: -24.908 flat angles C4'-P-C4' energy: -24.225 flat angles P-C4'-P energy: -20.977 tors. eta vs tors. theta energy: -37.923 Dist. restrs. and SS energy: 1.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -494.840562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.840562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.066355 (E_RNA) where: Base-Base interactions energy: -360.981 where: short stacking energy: -139.772 Base-Backbone interact. energy: 0.070 local terms energy: -136.156137 where: bonds (distance) C4'-P energy: -24.913 bonds (distance) P-C4' energy: -20.802 flat angles C4'-P-C4' energy: -29.375 flat angles P-C4'-P energy: -24.294 tors. eta vs tors. theta energy: -36.772 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: 10, replica: 3 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -473.890963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.890963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.843914 (E_RNA) where: Base-Base interactions energy: -350.798 where: short stacking energy: -136.860 Base-Backbone interact. energy: -0.578 local terms energy: -126.467764 where: bonds (distance) C4'-P energy: -17.141 bonds (distance) P-C4' energy: -24.325 flat angles C4'-P-C4' energy: -26.789 flat angles P-C4'-P energy: -19.920 tors. eta vs tors. theta energy: -38.292 Dist. restrs. and SS energy: 3.953 (S_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: 333 Temperature: 0.900000 Total energy: -604.864796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.864796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.345758 (E_RNA) where: Base-Base interactions energy: -443.779 where: short stacking energy: -172.489 Base-Backbone interact. energy: -0.000 local terms energy: -161.566159 where: bonds (distance) C4'-P energy: -24.761 bonds (distance) P-C4' energy: -26.764 flat angles C4'-P-C4' energy: -36.070 flat angles P-C4'-P energy: -24.644 tors. eta vs tors. theta energy: -49.328 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -597.504479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.504479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.845390 (E_RNA) where: Base-Base interactions energy: -433.574 where: short stacking energy: -167.365 Base-Backbone interact. energy: -0.243 local terms energy: -164.028304 where: bonds (distance) C4'-P energy: -28.849 bonds (distance) P-C4' energy: -28.721 flat angles C4'-P-C4' energy: -32.179 flat angles P-C4'-P energy: -24.223 tors. eta vs tors. theta energy: -50.056 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: 3, replica: 5 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -597.924748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.924748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.169892 (E_RNA) where: Base-Base interactions energy: -441.584 where: short stacking energy: -169.041 Base-Backbone interact. energy: -0.003 local terms energy: -156.582800 where: bonds (distance) C4'-P energy: -26.045 bonds (distance) P-C4' energy: -23.663 flat angles C4'-P-C4' energy: -31.095 flat angles P-C4'-P energy: -26.293 tors. eta vs tors. theta energy: -49.486 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: 333 Temperature: 1.050000 Total energy: -583.170600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.170600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.323827 (E_RNA) where: Base-Base interactions energy: -427.700 where: short stacking energy: -163.743 Base-Backbone interact. energy: -0.000 local terms energy: -155.623013 where: bonds (distance) C4'-P energy: -26.856 bonds (distance) P-C4' energy: -24.052 flat angles C4'-P-C4' energy: -33.357 flat angles P-C4'-P energy: -22.570 tors. eta vs tors. theta energy: -48.787 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: 1 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -575.979726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.979726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.314659 (E_RNA) where: Base-Base interactions energy: -423.556 where: short stacking energy: -158.141 Base-Backbone interact. energy: -0.874 local terms energy: -151.884990 where: bonds (distance) C4'-P energy: -27.603 bonds (distance) P-C4' energy: -24.103 flat angles C4'-P-C4' energy: -30.675 flat angles P-C4'-P energy: -20.582 tors. eta vs tors. theta energy: -48.922 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: 8 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -529.957994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.957994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.247493 (E_RNA) where: Base-Base interactions energy: -392.617 where: short stacking energy: -138.146 Base-Backbone interact. energy: 0.999 local terms energy: -138.629719 where: bonds (distance) C4'-P energy: -21.512 bonds (distance) P-C4' energy: -28.202 flat angles C4'-P-C4' energy: -32.051 flat angles P-C4'-P energy: -15.794 tors. eta vs tors. theta energy: -41.070 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -566.842515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.842515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.220103 (E_RNA) where: Base-Base interactions energy: -415.752 where: short stacking energy: -162.347 Base-Backbone interact. energy: -0.001 local terms energy: -151.466862 where: bonds (distance) C4'-P energy: -23.299 bonds (distance) P-C4' energy: -26.993 flat angles C4'-P-C4' energy: -29.349 flat angles P-C4'-P energy: -23.831 tors. eta vs tors. theta energy: -47.994 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: 6 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -513.141874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.141874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.218605 (E_RNA) where: Base-Base interactions energy: -385.580 where: short stacking energy: -144.261 Base-Backbone interact. energy: -0.147 local terms energy: -128.491872 where: bonds (distance) C4'-P energy: -17.087 bonds (distance) P-C4' energy: -25.972 flat angles C4'-P-C4' energy: -23.095 flat angles P-C4'-P energy: -20.027 tors. eta vs tors. theta energy: -42.311 Dist. restrs. and SS energy: 1.077 (S_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: 333 Temperature: 1.300000 Total energy: -483.383256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.383256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.053946 (E_RNA) where: Base-Base interactions energy: -351.400 where: short stacking energy: -126.336 Base-Backbone interact. energy: -0.698 local terms energy: -131.955817 where: bonds (distance) C4'-P energy: -23.757 bonds (distance) P-C4' energy: -19.250 flat angles C4'-P-C4' energy: -31.494 flat angles P-C4'-P energy: -18.875 tors. eta vs tors. theta energy: -38.580 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: 3 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -486.386584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.386584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.230148 (E_RNA) where: Base-Base interactions energy: -355.086 where: short stacking energy: -131.243 Base-Backbone interact. energy: -0.044 local terms energy: -135.099707 where: bonds (distance) C4'-P energy: -24.278 bonds (distance) P-C4' energy: -25.778 flat angles C4'-P-C4' energy: -27.116 flat angles P-C4'-P energy: -22.235 tors. eta vs tors. theta energy: -35.693 Dist. restrs. and SS energy: 3.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -601.555140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.555140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.640957 (E_RNA) where: Base-Base interactions energy: -433.667 where: short stacking energy: -164.684 Base-Backbone interact. energy: -0.122 local terms energy: -167.852717 where: bonds (distance) C4'-P energy: -33.206 bonds (distance) P-C4' energy: -30.227 flat angles C4'-P-C4' energy: -32.091 flat angles P-C4'-P energy: -21.987 tors. eta vs tors. theta energy: -50.342 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: 9 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -600.133199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.133199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.055937 (E_RNA) where: Base-Base interactions energy: -434.431 where: short stacking energy: -164.609 Base-Backbone interact. energy: -0.000 local terms energy: -166.624515 where: bonds (distance) C4'-P energy: -27.506 bonds (distance) P-C4' energy: -28.228 flat angles C4'-P-C4' energy: -33.762 flat angles P-C4'-P energy: -27.189 tors. eta vs tors. theta energy: -49.939 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -596.561859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.561859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.848453 (E_RNA) where: Base-Base interactions energy: -431.075 where: short stacking energy: -166.577 Base-Backbone interact. energy: -0.000 local terms energy: -165.772629 where: bonds (distance) C4'-P energy: -28.701 bonds (distance) P-C4' energy: -27.106 flat angles C4'-P-C4' energy: -31.886 flat angles P-C4'-P energy: -27.144 tors. eta vs tors. theta energy: -50.936 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -584.132918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.132918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.308805 (E_RNA) where: Base-Base interactions energy: -430.204 where: short stacking energy: -164.784 Base-Backbone interact. energy: -0.291 local terms energy: -153.814566 where: bonds (distance) C4'-P energy: -29.717 bonds (distance) P-C4' energy: -20.890 flat angles C4'-P-C4' energy: -31.183 flat angles P-C4'-P energy: -24.720 tors. eta vs tors. theta energy: -47.304 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: 8 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -548.336736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.336736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.615921 (E_RNA) where: Base-Base interactions energy: -403.184 where: short stacking energy: -146.673 Base-Backbone interact. energy: -0.370 local terms energy: -145.177534 where: bonds (distance) C4'-P energy: -24.530 bonds (distance) P-C4' energy: -25.209 flat angles C4'-P-C4' energy: -29.949 flat angles P-C4'-P energy: -21.901 tors. eta vs tors. theta energy: -43.589 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -581.224990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.224990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.578235 (E_RNA) where: Base-Base interactions energy: -436.845 where: short stacking energy: -167.989 Base-Backbone interact. energy: -0.042 local terms energy: -144.691311 where: bonds (distance) C4'-P energy: -29.162 bonds (distance) P-C4' energy: -12.593 flat angles C4'-P-C4' energy: -28.578 flat angles P-C4'-P energy: -25.321 tors. eta vs tors. theta energy: -49.037 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: 7, replica: 10 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -566.343429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.343429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.497383 (E_RNA) where: Base-Base interactions energy: -430.475 where: short stacking energy: -164.992 Base-Backbone interact. energy: -0.017 local terms energy: -137.238135 where: bonds (distance) C4'-P energy: -16.950 bonds (distance) P-C4' energy: -22.253 flat angles C4'-P-C4' energy: -30.347 flat angles P-C4'-P energy: -18.642 tors. eta vs tors. theta energy: -49.046 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.233 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -510.196306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.196306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.855874 (E_RNA) where: Base-Base interactions energy: -389.820 where: short stacking energy: -149.241 Base-Backbone interact. energy: -0.048 local terms energy: -120.987780 where: bonds (distance) C4'-P energy: -23.408 bonds (distance) P-C4' energy: -23.168 flat angles C4'-P-C4' energy: -23.634 flat angles P-C4'-P energy: -10.504 tors. eta vs tors. theta energy: -40.274 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: 9, replica: 3 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -512.991511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.991511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.470227 (E_RNA) where: Base-Base interactions energy: -383.690 where: short stacking energy: -139.846 Base-Backbone interact. energy: 0.172 local terms energy: -133.951868 where: bonds (distance) C4'-P energy: -25.457 bonds (distance) P-C4' energy: -19.143 flat angles C4'-P-C4' energy: -22.945 flat angles P-C4'-P energy: -24.922 tors. eta vs tors. theta energy: -41.485 Dist. restrs. and SS energy: 4.479 (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: 2 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -488.846162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.846162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.110489 (E_RNA) where: Base-Base interactions energy: -374.288 where: short stacking energy: -145.227 Base-Backbone interact. energy: -1.488 local terms energy: -114.334586 where: bonds (distance) C4'-P energy: -16.048 bonds (distance) P-C4' energy: -18.491 flat angles C4'-P-C4' energy: -26.994 flat angles P-C4'-P energy: -13.685 tors. eta vs tors. theta energy: -39.116 Dist. restrs. and SS energy: 1.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -605.222402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.222402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.279353 (E_RNA) where: Base-Base interactions energy: -444.173 where: short stacking energy: -170.105 Base-Backbone interact. energy: -0.001 local terms energy: -161.104816 where: bonds (distance) C4'-P energy: -26.890 bonds (distance) P-C4' energy: -30.596 flat angles C4'-P-C4' energy: -28.895 flat angles P-C4'-P energy: -25.908 tors. eta vs tors. theta energy: -48.817 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: 4 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -597.602459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.602459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.823181 (E_RNA) where: Base-Base interactions energy: -429.854 where: short stacking energy: -162.638 Base-Backbone interact. energy: -0.001 local terms energy: -167.968234 where: bonds (distance) C4'-P energy: -28.788 bonds (distance) P-C4' energy: -32.461 flat angles C4'-P-C4' energy: -31.893 flat angles P-C4'-P energy: -23.595 tors. eta vs tors. theta energy: -51.232 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -600.857326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.857326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.014202 (E_RNA) where: Base-Base interactions energy: -434.485 where: short stacking energy: -169.926 Base-Backbone interact. energy: -0.001 local terms energy: -166.528827 where: bonds (distance) C4'-P energy: -29.233 bonds (distance) P-C4' energy: -28.215 flat angles C4'-P-C4' energy: -33.560 flat angles P-C4'-P energy: -25.201 tors. eta vs tors. theta energy: -50.320 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: 8 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -551.177825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.177825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.917475 (E_RNA) where: Base-Base interactions energy: -399.169 where: short stacking energy: -141.525 Base-Backbone interact. energy: 1.391 local terms energy: -154.139039 where: bonds (distance) C4'-P energy: -27.888 bonds (distance) P-C4' energy: -34.708 flat angles C4'-P-C4' energy: -30.669 flat angles P-C4'-P energy: -19.319 tors. eta vs tors. theta energy: -41.555 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -580.609241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.609241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.239305 (E_RNA) where: Base-Base interactions energy: -419.431 where: short stacking energy: -163.702 Base-Backbone interact. energy: -0.242 local terms energy: -161.566431 where: bonds (distance) C4'-P energy: -31.150 bonds (distance) P-C4' energy: -25.364 flat angles C4'-P-C4' energy: -25.401 flat angles P-C4'-P energy: -30.034 tors. eta vs tors. theta energy: -49.618 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -575.867600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.867600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.016318 (E_RNA) where: Base-Base interactions energy: -415.016 where: short stacking energy: -159.247 Base-Backbone interact. energy: -0.161 local terms energy: -160.838673 where: bonds (distance) C4'-P energy: -30.936 bonds (distance) P-C4' energy: -28.916 flat angles C4'-P-C4' energy: -28.081 flat angles P-C4'-P energy: -26.107 tors. eta vs tors. theta energy: -46.799 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: 7, replica: 1 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -565.324282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.324282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.799882 (E_RNA) where: Base-Base interactions energy: -413.204 where: short stacking energy: -161.727 Base-Backbone interact. energy: -0.230 local terms energy: -152.365310 where: bonds (distance) C4'-P energy: -23.043 bonds (distance) P-C4' energy: -25.544 flat angles C4'-P-C4' energy: -35.011 flat angles P-C4'-P energy: -22.961 tors. eta vs tors. theta energy: -45.808 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -491.684749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.684749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.773415 (E_RNA) where: Base-Base interactions energy: -371.143 where: short stacking energy: -134.451 Base-Backbone interact. energy: -0.988 local terms energy: -123.643089 where: bonds (distance) C4'-P energy: -16.406 bonds (distance) P-C4' energy: -21.677 flat angles C4'-P-C4' energy: -25.342 flat angles P-C4'-P energy: -24.182 tors. eta vs tors. theta energy: -36.036 Dist. restrs. and SS energy: 4.089 (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: 6 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -487.144952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.144952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.958616 (E_RNA) where: Base-Base interactions energy: -348.631 where: short stacking energy: -126.999 Base-Backbone interact. energy: 2.804 local terms energy: -145.131213 where: bonds (distance) C4'-P energy: -26.524 bonds (distance) P-C4' energy: -30.359 flat angles C4'-P-C4' energy: -25.791 flat angles P-C4'-P energy: -21.036 tors. eta vs tors. theta energy: -41.421 Dist. restrs. and SS energy: 3.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -496.125827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.125827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.893459 (E_RNA) where: Base-Base interactions energy: -375.513 where: short stacking energy: -137.611 Base-Backbone interact. energy: -0.439 local terms energy: -122.941515 where: bonds (distance) C4'-P energy: -14.649 bonds (distance) P-C4' energy: -25.024 flat angles C4'-P-C4' energy: -22.317 flat angles P-C4'-P energy: -21.211 tors. eta vs tors. theta energy: -39.741 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: 1, replica: 4 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -613.711106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.711106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.741276 (E_RNA) where: Base-Base interactions energy: -444.835 where: short stacking energy: -171.938 Base-Backbone interact. energy: -0.003 local terms energy: -168.903889 where: bonds (distance) C4'-P energy: -24.178 bonds (distance) P-C4' energy: -29.379 flat angles C4'-P-C4' energy: -37.461 flat angles P-C4'-P energy: -26.664 tors. eta vs tors. theta energy: -51.223 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: 7 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -584.424374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.424374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.016580 (E_RNA) where: Base-Base interactions energy: -421.495 where: short stacking energy: -163.531 Base-Backbone interact. energy: -0.124 local terms energy: -164.225518 where: bonds (distance) C4'-P energy: -32.309 bonds (distance) P-C4' energy: -25.209 flat angles C4'-P-C4' energy: -31.559 flat angles P-C4'-P energy: -27.013 tors. eta vs tors. theta energy: -48.136 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.828 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -593.647246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.647246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.789742 (E_RNA) where: Base-Base interactions energy: -430.619 where: short stacking energy: -161.880 Base-Backbone interact. energy: -0.005 local terms energy: -163.165648 where: bonds (distance) C4'-P energy: -23.932 bonds (distance) P-C4' energy: -28.036 flat angles C4'-P-C4' energy: -36.083 flat angles P-C4'-P energy: -25.411 tors. eta vs tors. theta energy: -49.704 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -562.015666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.015666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.728274 (E_RNA) where: Base-Base interactions energy: -406.518 where: short stacking energy: -145.930 Base-Backbone interact. energy: -0.240 local terms energy: -155.970084 where: bonds (distance) C4'-P energy: -26.947 bonds (distance) P-C4' energy: -29.618 flat angles C4'-P-C4' energy: -34.398 flat angles P-C4'-P energy: -24.133 tors. eta vs tors. theta energy: -40.875 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: 5, replica: 10 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -588.497067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.497067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.766493 (E_RNA) where: Base-Base interactions energy: -427.234 where: short stacking energy: -165.585 Base-Backbone interact. energy: -0.043 local terms energy: -161.490021 where: bonds (distance) C4'-P energy: -29.562 bonds (distance) P-C4' energy: -32.583 flat angles C4'-P-C4' energy: -28.411 flat angles P-C4'-P energy: -21.680 tors. eta vs tors. theta energy: -49.255 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -571.088234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.088234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.516029 (E_RNA) where: Base-Base interactions energy: -418.449 where: short stacking energy: -161.834 Base-Backbone interact. energy: -0.001 local terms energy: -153.066771 where: bonds (distance) C4'-P energy: -24.535 bonds (distance) P-C4' energy: -26.585 flat angles C4'-P-C4' energy: -32.175 flat angles P-C4'-P energy: -20.949 tors. eta vs tors. theta energy: -48.822 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -557.195732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.195732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.454878 (E_RNA) where: Base-Base interactions energy: -417.201 where: short stacking energy: -158.349 Base-Backbone interact. energy: -0.003 local terms energy: -140.250314 where: bonds (distance) C4'-P energy: -17.298 bonds (distance) P-C4' energy: -27.351 flat angles C4'-P-C4' energy: -27.888 flat angles P-C4'-P energy: -19.590 tors. eta vs tors. theta energy: -48.124 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: 3 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -492.300450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.300450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.861760 (E_RNA) where: Base-Base interactions energy: -357.701 where: short stacking energy: -137.800 Base-Backbone interact. energy: 0.090 local terms energy: -139.250249 where: bonds (distance) C4'-P energy: -28.123 bonds (distance) P-C4' energy: -23.620 flat angles C4'-P-C4' energy: -26.782 flat angles P-C4'-P energy: -21.556 tors. eta vs tors. theta energy: -39.169 Dist. restrs. and SS energy: 4.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -483.233225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.233225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.870833 (E_RNA) where: Base-Base interactions energy: -363.455 where: short stacking energy: -131.441 Base-Backbone interact. energy: -0.197 local terms energy: -124.218872 where: bonds (distance) C4'-P energy: -27.803 bonds (distance) P-C4' energy: -15.005 flat angles C4'-P-C4' energy: -21.604 flat angles P-C4'-P energy: -23.994 tors. eta vs tors. theta energy: -35.812 Dist. restrs. and SS energy: 4.638 (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: 6 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -489.823061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.823061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.358342 (E_RNA) where: Base-Base interactions energy: -366.676 where: short stacking energy: -141.698 Base-Backbone interact. energy: 0.367 local terms energy: -125.049369 where: bonds (distance) C4'-P energy: -27.303 bonds (distance) P-C4' energy: -25.056 flat angles C4'-P-C4' energy: -20.979 flat angles P-C4'-P energy: -14.543 tors. eta vs tors. theta energy: -37.169 Dist. restrs. and SS energy: 1.535 (S_DIST_RNA) chem. 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: -602.195357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.195357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.627550 (E_RNA) where: Base-Base interactions energy: -444.734 where: short stacking energy: -172.433 Base-Backbone interact. energy: -0.001 local terms energy: -157.891674 where: bonds (distance) C4'-P energy: -25.704 bonds (distance) P-C4' energy: -29.678 flat angles C4'-P-C4' energy: -30.295 flat angles P-C4'-P energy: -22.168 tors. eta vs tors. theta energy: -50.046 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: 9 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -597.187903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.187903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.466592 (E_RNA) where: Base-Base interactions energy: -436.448 where: short stacking energy: -163.062 Base-Backbone interact. energy: -0.002 local terms energy: -161.016850 where: bonds (distance) C4'-P energy: -24.041 bonds (distance) P-C4' energy: -29.078 flat angles C4'-P-C4' energy: -32.196 flat angles P-C4'-P energy: -26.616 tors. eta vs tors. theta energy: -49.086 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: 337 Temperature: 1.000000 Total energy: -584.405179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.405179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.685006 (E_RNA) where: Base-Base interactions energy: -424.183 where: short stacking energy: -164.401 Base-Backbone interact. energy: -0.014 local terms energy: -161.169840 where: bonds (distance) C4'-P energy: -27.077 bonds (distance) P-C4' energy: -27.532 flat angles C4'-P-C4' energy: -31.846 flat angles P-C4'-P energy: -24.463 tors. eta vs tors. theta energy: -50.251 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.681 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -596.145624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.145624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.546268 (E_RNA) where: Base-Base interactions energy: -435.987 where: short stacking energy: -167.088 Base-Backbone interact. energy: -0.156 local terms energy: -160.402942 where: bonds (distance) C4'-P energy: -27.202 bonds (distance) P-C4' energy: -23.206 flat angles C4'-P-C4' energy: -33.847 flat angles P-C4'-P energy: -25.058 tors. eta vs tors. theta energy: -51.090 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -549.495534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.495534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.442202 (E_RNA) where: Base-Base interactions energy: -420.290 where: short stacking energy: -152.528 Base-Backbone interact. energy: 1.804 local terms energy: -131.956337 where: bonds (distance) C4'-P energy: -25.225 bonds (distance) P-C4' energy: -23.385 flat angles C4'-P-C4' energy: -25.236 flat angles P-C4'-P energy: -17.976 tors. eta vs tors. theta energy: -40.135 Dist. restrs. and SS energy: 0.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -560.743287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.743287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.171179 (E_RNA) where: Base-Base interactions energy: -416.558 where: short stacking energy: -164.824 Base-Backbone interact. energy: -0.001 local terms energy: -144.611905 where: bonds (distance) C4'-P energy: -24.603 bonds (distance) P-C4' energy: -18.046 flat angles C4'-P-C4' energy: -33.974 flat angles P-C4'-P energy: -20.571 tors. eta vs tors. theta energy: -47.418 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -567.098874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.098874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.360248 (E_RNA) where: Base-Base interactions energy: -413.253 where: short stacking energy: -166.436 Base-Backbone interact. energy: -0.001 local terms energy: -154.105725 where: bonds (distance) C4'-P energy: -26.983 bonds (distance) P-C4' energy: -28.178 flat angles C4'-P-C4' energy: -29.395 flat angles P-C4'-P energy: -17.276 tors. eta vs tors. theta energy: -52.274 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: 3 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -499.434158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.434158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.412659 (E_RNA) where: Base-Base interactions energy: -372.213 where: short stacking energy: -134.241 Base-Backbone interact. energy: 1.738 local terms energy: -129.937382 where: bonds (distance) C4'-P energy: -23.404 bonds (distance) P-C4' energy: -24.722 flat angles C4'-P-C4' energy: -26.560 flat angles P-C4'-P energy: -21.621 tors. eta vs tors. theta energy: -33.630 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -484.537045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.537045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.915136 (E_RNA) where: Base-Base interactions energy: -358.150 where: short stacking energy: -133.853 Base-Backbone interact. energy: 0.209 local terms energy: -131.255558 where: bonds (distance) C4'-P energy: -25.711 bonds (distance) P-C4' energy: -19.348 flat angles C4'-P-C4' energy: -32.928 flat angles P-C4'-P energy: -19.874 tors. eta vs tors. theta energy: -33.394 Dist. restrs. and SS energy: 4.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.281 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -434.058111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.058111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.812083 (E_RNA) where: Base-Base interactions energy: -329.881 where: short stacking energy: -125.842 Base-Backbone interact. energy: 1.071 local terms energy: -109.001825 where: bonds (distance) C4'-P energy: -21.566 bonds (distance) P-C4' energy: -18.506 flat angles C4'-P-C4' energy: -23.703 flat angles P-C4'-P energy: -11.979 tors. eta vs tors. theta energy: -33.248 Dist. restrs. and SS energy: 3.754 (S_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: 338 Temperature: 0.900000 Total energy: -609.946937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.946937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.518916 (E_RNA) where: Base-Base interactions energy: -444.042 where: short stacking energy: -169.675 Base-Backbone interact. energy: -0.000 local terms energy: -166.476341 where: bonds (distance) C4'-P energy: -30.693 bonds (distance) P-C4' energy: -26.724 flat angles C4'-P-C4' energy: -33.198 flat angles P-C4'-P energy: -26.500 tors. eta vs tors. theta energy: -49.361 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: 2, replica: 4 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -603.838795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.838795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.982477 (E_RNA) where: Base-Base interactions energy: -440.600 where: short stacking energy: -169.363 Base-Backbone interact. energy: -0.077 local terms energy: -163.305514 where: bonds (distance) C4'-P energy: -25.616 bonds (distance) P-C4' energy: -28.981 flat angles C4'-P-C4' energy: -34.138 flat angles P-C4'-P energy: -24.447 tors. eta vs tors. theta energy: -50.123 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: -590.036342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.036342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.300459 (E_RNA) where: Base-Base interactions energy: -433.478 where: short stacking energy: -165.911 Base-Backbone interact. energy: -0.004 local terms energy: -157.005902 where: bonds (distance) C4'-P energy: -25.298 bonds (distance) P-C4' energy: -27.452 flat angles C4'-P-C4' energy: -28.165 flat angles P-C4'-P energy: -26.550 tors. eta vs tors. theta energy: -49.541 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -596.752350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.752350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.009779 (E_RNA) where: Base-Base interactions energy: -435.620 where: short stacking energy: -170.948 Base-Backbone interact. energy: -0.001 local terms energy: -161.389135 where: bonds (distance) C4'-P energy: -26.018 bonds (distance) P-C4' energy: -23.406 flat angles C4'-P-C4' energy: -34.787 flat angles P-C4'-P energy: -27.834 tors. eta vs tors. theta energy: -49.345 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: 1 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -582.484532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.484532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.789561 (E_RNA) where: Base-Base interactions energy: -424.241 where: short stacking energy: -163.292 Base-Backbone interact. energy: -0.001 local terms energy: -158.563799 where: bonds (distance) C4'-P energy: -23.160 bonds (distance) P-C4' energy: -29.892 flat angles C4'-P-C4' energy: -33.573 flat angles P-C4'-P energy: -22.839 tors. eta vs tors. theta energy: -49.099 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -544.012029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.012029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.690453 (E_RNA) where: Base-Base interactions energy: -408.170 where: short stacking energy: -147.179 Base-Backbone interact. energy: 5.049 local terms energy: -141.569304 where: bonds (distance) C4'-P energy: -25.850 bonds (distance) P-C4' energy: -29.941 flat angles C4'-P-C4' energy: -22.701 flat angles P-C4'-P energy: -21.736 tors. eta vs tors. theta energy: -41.342 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: 7, replica: 5 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -559.368993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.368993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.748430 (E_RNA) where: Base-Base interactions energy: -412.690 where: short stacking energy: -160.671 Base-Backbone interact. energy: -0.007 local terms energy: -147.051789 where: bonds (distance) C4'-P energy: -22.555 bonds (distance) P-C4' energy: -24.672 flat angles C4'-P-C4' energy: -32.526 flat angles P-C4'-P energy: -19.896 tors. eta vs tors. theta energy: -47.402 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: 3 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -495.253218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.253218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.947552 (E_RNA) where: Base-Base interactions energy: -376.179 where: short stacking energy: -142.016 Base-Backbone interact. energy: 2.716 local terms energy: -123.484667 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -19.775 flat angles C4'-P-C4' energy: -22.538 flat angles P-C4'-P energy: -16.632 tors. eta vs tors. theta energy: -40.215 Dist. restrs. and SS energy: 1.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -489.259159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.259159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.753139 (E_RNA) where: Base-Base interactions energy: -357.373 where: short stacking energy: -143.184 Base-Backbone interact. energy: -0.055 local terms energy: -136.325272 where: bonds (distance) C4'-P energy: -25.100 bonds (distance) P-C4' energy: -24.026 flat angles C4'-P-C4' energy: -27.809 flat angles P-C4'-P energy: -18.814 tors. eta vs tors. theta energy: -40.576 Dist. restrs. and SS energy: 4.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -427.704424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.704424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.329256 (E_RNA) where: Base-Base interactions energy: -303.035 where: short stacking energy: -116.947 Base-Backbone interact. energy: -0.734 local terms energy: -129.560793 where: bonds (distance) C4'-P energy: -30.450 bonds (distance) P-C4' energy: -24.853 flat angles C4'-P-C4' energy: -27.052 flat angles P-C4'-P energy: -12.307 tors. eta vs tors. theta energy: -34.900 Dist. restrs. and SS energy: 5.625 (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: 9 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -609.002761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.002761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.351301 (E_RNA) where: Base-Base interactions energy: -438.235 where: short stacking energy: -171.615 Base-Backbone interact. energy: -0.001 local terms energy: -171.115385 where: bonds (distance) C4'-P energy: -28.927 bonds (distance) P-C4' energy: -28.355 flat angles C4'-P-C4' energy: -34.817 flat angles P-C4'-P energy: -27.438 tors. eta vs tors. theta energy: -51.579 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: 7 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -590.288693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.288693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.374453 (E_RNA) where: Base-Base interactions energy: -435.137 where: short stacking energy: -164.645 Base-Backbone interact. energy: -0.001 local terms energy: -155.237057 where: bonds (distance) C4'-P energy: -31.214 bonds (distance) P-C4' energy: -20.504 flat angles C4'-P-C4' energy: -33.239 flat angles P-C4'-P energy: -22.188 tors. eta vs tors. theta energy: -48.093 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: 339 Temperature: 1.000000 Total energy: -592.522872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.522872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.748324 (E_RNA) where: Base-Base interactions energy: -433.363 where: short stacking energy: -169.054 Base-Backbone interact. energy: -0.002 local terms energy: -159.382959 where: bonds (distance) C4'-P energy: -23.995 bonds (distance) P-C4' energy: -30.823 flat angles C4'-P-C4' energy: -32.023 flat angles P-C4'-P energy: -21.767 tors. eta vs tors. theta energy: -50.774 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: 1 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -584.725379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.725379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.092558 (E_RNA) where: Base-Base interactions energy: -429.927 where: short stacking energy: -170.225 Base-Backbone interact. energy: -0.003 local terms energy: -155.162892 where: bonds (distance) C4'-P energy: -24.269 bonds (distance) P-C4' energy: -25.712 flat angles C4'-P-C4' energy: -29.164 flat angles P-C4'-P energy: -24.309 tors. eta vs tors. theta energy: -51.709 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: 10 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -581.984780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.984780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.275420 (E_RNA) where: Base-Base interactions energy: -431.656 where: short stacking energy: -163.928 Base-Backbone interact. energy: -0.046 local terms energy: -150.573785 where: bonds (distance) C4'-P energy: -25.434 bonds (distance) P-C4' energy: -25.695 flat angles C4'-P-C4' energy: -27.527 flat angles P-C4'-P energy: -23.623 tors. eta vs tors. theta energy: -48.295 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: 5 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -563.162743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.162743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.379933 (E_RNA) where: Base-Base interactions energy: -423.513 where: short stacking energy: -161.229 Base-Backbone interact. energy: -0.023 local terms energy: -139.844260 where: bonds (distance) C4'-P energy: -20.250 bonds (distance) P-C4' energy: -22.576 flat angles C4'-P-C4' energy: -26.153 flat angles P-C4'-P energy: -21.836 tors. eta vs tors. theta energy: -49.030 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: 8 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -532.689499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.689499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.188998 (E_RNA) where: Base-Base interactions energy: -405.291 where: short stacking energy: -145.817 Base-Backbone interact. energy: 2.094 local terms energy: -129.991607 where: bonds (distance) C4'-P energy: -17.539 bonds (distance) P-C4' energy: -28.921 flat angles C4'-P-C4' energy: -25.115 flat angles P-C4'-P energy: -18.489 tors. eta vs tors. theta energy: -39.927 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -504.306903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.306903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.182043 (E_RNA) where: Base-Base interactions energy: -382.687 where: short stacking energy: -141.199 Base-Backbone interact. energy: -0.137 local terms energy: -122.358498 where: bonds (distance) C4'-P energy: -18.281 bonds (distance) P-C4' energy: -24.477 flat angles C4'-P-C4' energy: -23.469 flat angles P-C4'-P energy: -15.740 tors. eta vs tors. theta energy: -40.391 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -495.455707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.455707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.558282 (E_RNA) where: Base-Base interactions energy: -351.745 where: short stacking energy: -126.342 Base-Backbone interact. energy: -0.492 local terms energy: -144.321495 where: bonds (distance) C4'-P energy: -24.261 bonds (distance) P-C4' energy: -27.980 flat angles C4'-P-C4' energy: -33.048 flat angles P-C4'-P energy: -20.127 tors. eta vs tors. theta energy: -38.905 Dist. restrs. and SS energy: 1.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -440.301394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.301394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.334684 (E_RNA) where: Base-Base interactions energy: -324.253 where: short stacking energy: -114.104 Base-Backbone interact. energy: -0.652 local terms energy: -119.429958 where: bonds (distance) C4'-P energy: -25.611 bonds (distance) P-C4' energy: -13.617 flat angles C4'-P-C4' energy: -21.620 flat angles P-C4'-P energy: -25.408 tors. eta vs tors. theta energy: -33.175 Dist. restrs. and SS energy: 4.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -595.313232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.313232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.538194 (E_RNA) where: Base-Base interactions energy: -435.247 where: short stacking energy: -165.317 Base-Backbone interact. energy: -0.000 local terms energy: -160.463639 where: bonds (distance) C4'-P energy: -26.123 bonds (distance) P-C4' energy: -27.223 flat angles C4'-P-C4' energy: -34.164 flat angles P-C4'-P energy: -25.408 tors. eta vs tors. theta energy: -47.546 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -604.359882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.359882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.489727 (E_RNA) where: Base-Base interactions energy: -439.254 where: short stacking energy: -173.386 Base-Backbone interact. energy: -0.002 local terms energy: -165.233819 where: bonds (distance) C4'-P energy: -28.741 bonds (distance) P-C4' energy: -28.449 flat angles C4'-P-C4' energy: -32.494 flat angles P-C4'-P energy: -25.916 tors. eta vs tors. theta energy: -49.633 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -594.533842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.533842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.794272 (E_RNA) where: Base-Base interactions energy: -433.519 where: short stacking energy: -165.728 Base-Backbone interact. energy: -0.000 local terms energy: -161.275263 where: bonds (distance) C4'-P energy: -26.190 bonds (distance) P-C4' energy: -25.966 flat angles C4'-P-C4' energy: -35.185 flat angles P-C4'-P energy: -23.133 tors. eta vs tors. theta energy: -50.800 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: 340 Temperature: 1.050000 Total energy: -583.786407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.786407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.081158 (E_RNA) where: Base-Base interactions energy: -424.679 where: short stacking energy: -166.593 Base-Backbone interact. energy: -0.041 local terms energy: -159.360523 where: bonds (distance) C4'-P energy: -27.443 bonds (distance) P-C4' energy: -23.855 flat angles C4'-P-C4' energy: -33.364 flat angles P-C4'-P energy: -24.052 tors. eta vs tors. theta energy: -50.646 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: 340 Temperature: 1.100000 Total energy: -579.656306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.656306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.053381 (E_RNA) where: Base-Base interactions energy: -426.578 where: short stacking energy: -160.936 Base-Backbone interact. energy: -0.007 local terms energy: -153.468881 where: bonds (distance) C4'-P energy: -25.990 bonds (distance) P-C4' energy: -27.162 flat angles C4'-P-C4' energy: -30.438 flat angles P-C4'-P energy: -18.677 tors. eta vs tors. theta energy: -51.202 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: 6, replica: 10 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -570.285802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.285802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.898401 (E_RNA) where: Base-Base interactions energy: -413.433 where: short stacking energy: -158.696 Base-Backbone interact. energy: -0.082 local terms energy: -157.382977 where: bonds (distance) C4'-P energy: -28.027 bonds (distance) P-C4' energy: -28.802 flat angles C4'-P-C4' energy: -29.505 flat angles P-C4'-P energy: -22.902 tors. eta vs tors. theta energy: -48.147 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: 8 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -522.843817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.843817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.720495 (E_RNA) where: Base-Base interactions energy: -394.699 where: short stacking energy: -144.063 Base-Backbone interact. energy: -0.001 local terms energy: -130.020908 where: bonds (distance) C4'-P energy: -20.646 bonds (distance) P-C4' energy: -23.846 flat angles C4'-P-C4' energy: -24.484 flat angles P-C4'-P energy: -20.218 tors. eta vs tors. theta energy: -40.828 Dist. restrs. and SS energy: 1.877 (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: 2 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -517.282079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.282079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.045522 (E_RNA) where: Base-Base interactions energy: -376.811 where: short stacking energy: -131.581 Base-Backbone interact. energy: 3.793 local terms energy: -145.027198 where: bonds (distance) C4'-P energy: -29.939 bonds (distance) P-C4' energy: -24.715 flat angles C4'-P-C4' energy: -27.236 flat angles P-C4'-P energy: -22.834 tors. eta vs tors. theta energy: -40.304 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: 6 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -440.540334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.540334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.692881 (E_RNA) where: Base-Base interactions energy: -326.489 where: short stacking energy: -118.481 Base-Backbone interact. energy: -0.477 local terms energy: -117.727218 where: bonds (distance) C4'-P energy: -24.813 bonds (distance) P-C4' energy: -19.334 flat angles C4'-P-C4' energy: -25.186 flat angles P-C4'-P energy: -14.492 tors. eta vs tors. theta energy: -33.902 Dist. restrs. and SS energy: 4.153 (S_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: 340 Temperature: 1.350000 Total energy: -489.458821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.458821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.023680 (E_RNA) where: Base-Base interactions energy: -379.880 where: short stacking energy: -136.687 Base-Backbone interact. energy: 0.550 local terms energy: -116.693432 where: bonds (distance) C4'-P energy: -13.367 bonds (distance) P-C4' energy: -15.212 flat angles C4'-P-C4' energy: -26.880 flat angles P-C4'-P energy: -21.623 tors. eta vs tors. theta energy: -39.611 Dist. restrs. and SS energy: 6.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -603.242736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.242736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.513466 (E_RNA) where: Base-Base interactions energy: -447.630 where: short stacking energy: -174.431 Base-Backbone interact. energy: -0.005 local terms energy: -155.878348 where: bonds (distance) C4'-P energy: -24.520 bonds (distance) P-C4' energy: -22.926 flat angles C4'-P-C4' energy: -37.724 flat angles P-C4'-P energy: -21.520 tors. eta vs tors. theta energy: -49.189 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: 9 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -603.914655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.914655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.121699 (E_RNA) where: Base-Base interactions energy: -445.116 where: short stacking energy: -172.724 Base-Backbone interact. energy: -0.042 local terms energy: -158.963150 where: bonds (distance) C4'-P energy: -27.765 bonds (distance) P-C4' energy: -28.322 flat angles C4'-P-C4' energy: -28.825 flat angles P-C4'-P energy: -23.351 tors. eta vs tors. theta energy: -50.699 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: 4 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -601.714680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.714680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.849508 (E_RNA) where: Base-Base interactions energy: -436.414 where: short stacking energy: -166.477 Base-Backbone interact. energy: -0.001 local terms energy: -165.433678 where: bonds (distance) C4'-P energy: -32.061 bonds (distance) P-C4' energy: -30.960 flat angles C4'-P-C4' energy: -31.272 flat angles P-C4'-P energy: -21.145 tors. eta vs tors. theta energy: -49.995 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: 1 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -587.306757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.306757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.843011 (E_RNA) where: Base-Base interactions energy: -421.401 where: short stacking energy: -163.093 Base-Backbone interact. energy: -0.139 local terms energy: -166.303038 where: bonds (distance) C4'-P energy: -31.624 bonds (distance) P-C4' energy: -29.163 flat angles C4'-P-C4' energy: -30.447 flat angles P-C4'-P energy: -25.496 tors. eta vs tors. theta energy: -49.572 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: 5, replica: 5 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -582.657373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.657373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.956310 (E_RNA) where: Base-Base interactions energy: -417.644 where: short stacking energy: -160.656 Base-Backbone interact. energy: -0.164 local terms energy: -165.148563 where: bonds (distance) C4'-P energy: -26.375 bonds (distance) P-C4' energy: -27.962 flat angles C4'-P-C4' energy: -34.559 flat angles P-C4'-P energy: -25.943 tors. eta vs tors. theta energy: -50.309 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -561.216853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.216853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.622486 (E_RNA) where: Base-Base interactions energy: -417.109 where: short stacking energy: -160.049 Base-Backbone interact. energy: -0.001 local terms energy: -144.512662 where: bonds (distance) C4'-P energy: -17.823 bonds (distance) P-C4' energy: -29.527 flat angles C4'-P-C4' energy: -24.788 flat angles P-C4'-P energy: -23.801 tors. eta vs tors. theta energy: -48.574 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -519.540548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.540548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.710560 (E_RNA) where: Base-Base interactions energy: -399.776 where: short stacking energy: -150.654 Base-Backbone interact. energy: 1.589 local terms energy: -123.808269 where: bonds (distance) C4'-P energy: -19.370 bonds (distance) P-C4' energy: -20.611 flat angles C4'-P-C4' energy: -30.948 flat angles P-C4'-P energy: -15.726 tors. eta vs tors. theta energy: -37.152 Dist. restrs. and SS energy: 1.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.285 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -501.905865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.905865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.273955 (E_RNA) where: Base-Base interactions energy: -368.259 where: short stacking energy: -137.504 Base-Backbone interact. energy: 3.104 local terms energy: -140.119868 where: bonds (distance) C4'-P energy: -27.826 bonds (distance) P-C4' energy: -22.859 flat angles C4'-P-C4' energy: -29.472 flat angles P-C4'-P energy: -23.646 tors. eta vs tors. theta energy: -36.317 Dist. restrs. and SS energy: 3.368 (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: 6 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -449.208326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.208326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.701091 (E_RNA) where: Base-Base interactions energy: -333.909 where: short stacking energy: -132.261 Base-Backbone interact. energy: -0.092 local terms energy: -122.700507 where: bonds (distance) C4'-P energy: -19.026 bonds (distance) P-C4' energy: -24.014 flat angles C4'-P-C4' energy: -24.931 flat angles P-C4'-P energy: -17.510 tors. eta vs tors. theta energy: -37.219 Dist. restrs. and SS energy: 7.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -484.313537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.313537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.831448 (E_RNA) where: Base-Base interactions energy: -364.565 where: short stacking energy: -131.400 Base-Backbone interact. energy: 0.560 local terms energy: -123.826447 where: bonds (distance) C4'-P energy: -19.173 bonds (distance) P-C4' energy: -19.673 flat angles C4'-P-C4' energy: -28.221 flat angles P-C4'-P energy: -18.670 tors. eta vs tors. theta energy: -38.089 Dist. restrs. and SS energy: 3.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -598.491783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.491783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.810677 (E_RNA) where: Base-Base interactions energy: -432.246 where: short stacking energy: -170.008 Base-Backbone interact. energy: -0.001 local terms energy: -166.801851 where: bonds (distance) C4'-P energy: -29.736 bonds (distance) P-C4' energy: -32.349 flat angles C4'-P-C4' energy: -31.987 flat angles P-C4'-P energy: -23.467 tors. eta vs tors. theta energy: -49.264 Dist. restrs. and SS energy: 0.319 (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: 342 Temperature: 0.950000 Total energy: -609.829229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.829229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.253653 (E_RNA) where: Base-Base interactions energy: -444.285 where: short stacking energy: -171.633 Base-Backbone interact. energy: -0.244 local terms energy: -165.724701 where: bonds (distance) C4'-P energy: -28.011 bonds (distance) P-C4' energy: -27.948 flat angles C4'-P-C4' energy: -34.513 flat angles P-C4'-P energy: -24.339 tors. eta vs tors. theta energy: -50.914 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: 1 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -590.962454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.962454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.446568 (E_RNA) where: Base-Base interactions energy: -439.608 where: short stacking energy: -169.558 Base-Backbone interact. energy: -0.001 local terms energy: -151.837651 where: bonds (distance) C4'-P energy: -16.986 bonds (distance) P-C4' energy: -30.958 flat angles C4'-P-C4' energy: -32.681 flat angles P-C4'-P energy: -22.525 tors. eta vs tors. theta energy: -48.687 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: 4 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -591.292010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.292010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.390721 (E_RNA) where: Base-Base interactions energy: -436.268 where: short stacking energy: -161.777 Base-Backbone interact. energy: -0.001 local terms energy: -155.122042 where: bonds (distance) C4'-P energy: -29.547 bonds (distance) P-C4' energy: -22.224 flat angles C4'-P-C4' energy: -31.161 flat angles P-C4'-P energy: -19.953 tors. eta vs tors. theta energy: -52.237 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: 10 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -578.205379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.205379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.460528 (E_RNA) where: Base-Base interactions energy: -419.674 where: short stacking energy: -158.923 Base-Backbone interact. energy: -0.000 local terms energy: -158.785833 where: bonds (distance) C4'-P energy: -27.951 bonds (distance) P-C4' energy: -24.516 flat angles C4'-P-C4' energy: -33.484 flat angles P-C4'-P energy: -25.715 tors. eta vs tors. theta energy: -47.121 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: 5 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -569.504968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.504968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.821902 (E_RNA) where: Base-Base interactions energy: -423.519 where: short stacking energy: -163.837 Base-Backbone interact. energy: -0.004 local terms energy: -146.299154 where: bonds (distance) C4'-P energy: -20.941 bonds (distance) P-C4' energy: -23.826 flat angles C4'-P-C4' energy: -31.107 flat angles P-C4'-P energy: -23.858 tors. eta vs tors. theta energy: -46.567 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -528.689688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.689688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.308266 (E_RNA) where: Base-Base interactions energy: -387.658 where: short stacking energy: -145.909 Base-Backbone interact. energy: -0.224 local terms energy: -143.426283 where: bonds (distance) C4'-P energy: -24.656 bonds (distance) P-C4' energy: -30.094 flat angles C4'-P-C4' energy: -27.536 flat angles P-C4'-P energy: -22.035 tors. eta vs tors. theta energy: -39.105 Dist. restrs. and SS energy: 2.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -519.735213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.735213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.170203 (E_RNA) where: Base-Base interactions energy: -388.420 where: short stacking energy: -144.194 Base-Backbone interact. energy: 3.706 local terms energy: -135.456530 where: bonds (distance) C4'-P energy: -23.762 bonds (distance) P-C4' energy: -23.064 flat angles C4'-P-C4' energy: -28.138 flat angles P-C4'-P energy: -22.585 tors. eta vs tors. theta energy: -37.908 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -484.444571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.444571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.243951 (E_RNA) where: Base-Base interactions energy: -361.577 where: short stacking energy: -134.343 Base-Backbone interact. energy: 3.199 local terms energy: -128.866441 where: bonds (distance) C4'-P energy: -30.429 bonds (distance) P-C4' energy: -20.951 flat angles C4'-P-C4' energy: -28.557 flat angles P-C4'-P energy: -14.191 tors. eta vs tors. theta energy: -34.738 Dist. restrs. and SS energy: 2.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -456.474433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.474433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.663918 (E_RNA) where: Base-Base interactions energy: -350.229 where: short stacking energy: -124.162 Base-Backbone interact. energy: 3.970 local terms energy: -111.404845 where: bonds (distance) C4'-P energy: -12.611 bonds (distance) P-C4' energy: -22.271 flat angles C4'-P-C4' energy: -25.406 flat angles P-C4'-P energy: -16.206 tors. eta vs tors. theta energy: -34.912 Dist. restrs. and SS energy: 1.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -606.810216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.810216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.235643 (E_RNA) where: Base-Base interactions energy: -449.333 where: short stacking energy: -173.231 Base-Backbone interact. energy: -0.000 local terms energy: -157.901956 where: bonds (distance) C4'-P energy: -26.475 bonds (distance) P-C4' energy: -28.798 flat angles C4'-P-C4' energy: -31.746 flat angles P-C4'-P energy: -21.564 tors. eta vs tors. theta energy: -49.319 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -598.820186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.820186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.052651 (E_RNA) where: Base-Base interactions energy: -438.608 where: short stacking energy: -171.305 Base-Backbone interact. energy: -0.003 local terms energy: -160.441956 where: bonds (distance) C4'-P energy: -27.211 bonds (distance) P-C4' energy: -25.411 flat angles C4'-P-C4' energy: -31.884 flat angles P-C4'-P energy: -24.937 tors. eta vs tors. theta energy: -51.000 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -586.528546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.528546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.676011 (E_RNA) where: Base-Base interactions energy: -430.152 where: short stacking energy: -171.293 Base-Backbone interact. energy: -0.521 local terms energy: -156.122068 where: bonds (distance) C4'-P energy: -28.160 bonds (distance) P-C4' energy: -24.571 flat angles C4'-P-C4' energy: -33.978 flat angles P-C4'-P energy: -21.652 tors. eta vs tors. theta energy: -47.762 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -591.626529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.626529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.903002 (E_RNA) where: Base-Base interactions energy: -433.310 where: short stacking energy: -172.915 Base-Backbone interact. energy: -0.314 local terms energy: -158.279233 where: bonds (distance) C4'-P energy: -27.056 bonds (distance) P-C4' energy: -25.166 flat angles C4'-P-C4' energy: -30.203 flat angles P-C4'-P energy: -25.931 tors. eta vs tors. theta energy: -49.923 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -586.508551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.508551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.747268 (E_RNA) where: Base-Base interactions energy: -421.105 where: short stacking energy: -161.021 Base-Backbone interact. energy: -0.001 local terms energy: -166.053215 where: bonds (distance) C4'-P energy: -30.637 bonds (distance) P-C4' energy: -25.388 flat angles C4'-P-C4' energy: -31.468 flat angles P-C4'-P energy: -28.034 tors. eta vs tors. theta energy: -50.526 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.412 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -579.328694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.328694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.545180 (E_RNA) where: Base-Base interactions energy: -423.527 where: short stacking energy: -163.732 Base-Backbone interact. energy: 0.736 local terms energy: -156.754688 where: bonds (distance) C4'-P energy: -25.270 bonds (distance) P-C4' energy: -31.147 flat angles C4'-P-C4' energy: -27.466 flat angles P-C4'-P energy: -24.560 tors. eta vs tors. theta energy: -48.312 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -510.854145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.854145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.997849 (E_RNA) where: Base-Base interactions energy: -390.561 where: short stacking energy: -139.204 Base-Backbone interact. energy: 0.216 local terms energy: -121.916067 where: bonds (distance) C4'-P energy: -19.287 bonds (distance) P-C4' energy: -17.942 flat angles C4'-P-C4' energy: -28.078 flat angles P-C4'-P energy: -18.905 tors. eta vs tors. theta energy: -37.704 Dist. restrs. and SS energy: 1.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -490.504413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.504413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.890038 (E_RNA) where: Base-Base interactions energy: -362.550 where: short stacking energy: -128.035 Base-Backbone interact. energy: 1.422 local terms energy: -131.762203 where: bonds (distance) C4'-P energy: -26.227 bonds (distance) P-C4' energy: -24.583 flat angles C4'-P-C4' energy: -24.295 flat angles P-C4'-P energy: -18.276 tors. eta vs tors. theta energy: -38.382 Dist. restrs. and SS energy: 2.386 (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: 8 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -510.089136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.089136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.610445 (E_RNA) where: Base-Base interactions energy: -378.386 where: short stacking energy: -138.024 Base-Backbone interact. energy: 2.732 local terms energy: -135.956709 where: bonds (distance) C4'-P energy: -18.140 bonds (distance) P-C4' energy: -31.287 flat angles C4'-P-C4' energy: -26.108 flat angles P-C4'-P energy: -20.502 tors. eta vs tors. theta energy: -39.921 Dist. restrs. and SS energy: 1.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -478.300793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.300793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.911184 (E_RNA) where: Base-Base interactions energy: -351.049 where: short stacking energy: -132.745 Base-Backbone interact. energy: 1.263 local terms energy: -129.125039 where: bonds (distance) C4'-P energy: -23.342 bonds (distance) P-C4' energy: -24.407 flat angles C4'-P-C4' energy: -25.709 flat angles P-C4'-P energy: -16.429 tors. eta vs tors. theta energy: -39.238 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: 1, replica: 9 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -610.832955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.832955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.967458 (E_RNA) where: Base-Base interactions energy: -446.196 where: short stacking energy: -170.086 Base-Backbone interact. energy: -0.001 local terms energy: -164.770284 where: bonds (distance) C4'-P energy: -28.541 bonds (distance) P-C4' energy: -27.195 flat angles C4'-P-C4' energy: -31.640 flat angles P-C4'-P energy: -26.801 tors. eta vs tors. theta energy: -50.594 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -590.508906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.508906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.884976 (E_RNA) where: Base-Base interactions energy: -432.882 where: short stacking energy: -165.247 Base-Backbone interact. energy: -0.001 local terms energy: -158.002178 where: bonds (distance) C4'-P energy: -26.811 bonds (distance) P-C4' energy: -30.636 flat angles C4'-P-C4' energy: -29.025 flat angles P-C4'-P energy: -22.479 tors. eta vs tors. theta energy: -49.052 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: 10 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -594.496629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.496629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.664651 (E_RNA) where: Base-Base interactions energy: -430.941 where: short stacking energy: -165.479 Base-Backbone interact. energy: -0.000 local terms energy: -163.723558 where: bonds (distance) C4'-P energy: -23.501 bonds (distance) P-C4' energy: -28.942 flat angles C4'-P-C4' energy: -34.895 flat angles P-C4'-P energy: -26.772 tors. eta vs tors. theta energy: -49.614 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -584.192105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.192105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.261436 (E_RNA) where: Base-Base interactions energy: -433.596 where: short stacking energy: -163.424 Base-Backbone interact. energy: -0.569 local terms energy: -150.426290 where: bonds (distance) C4'-P energy: -22.968 bonds (distance) P-C4' energy: -26.847 flat angles C4'-P-C4' energy: -27.808 flat angles P-C4'-P energy: -23.230 tors. eta vs tors. theta energy: -49.572 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.330 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -576.436677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.436677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.130176 (E_RNA) where: Base-Base interactions energy: -431.775 where: short stacking energy: -163.493 Base-Backbone interact. energy: -0.002 local terms energy: -145.352834 where: bonds (distance) C4'-P energy: -22.467 bonds (distance) P-C4' energy: -26.696 flat angles C4'-P-C4' energy: -28.083 flat angles P-C4'-P energy: -20.152 tors. eta vs tors. theta energy: -47.955 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -571.736780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.736780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.284268 (E_RNA) where: Base-Base interactions energy: -429.793 where: short stacking energy: -165.815 Base-Backbone interact. energy: -0.001 local terms energy: -142.489609 where: bonds (distance) C4'-P energy: -17.925 bonds (distance) P-C4' energy: -22.085 flat angles C4'-P-C4' energy: -31.132 flat angles P-C4'-P energy: -20.981 tors. eta vs tors. theta energy: -50.366 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: 3 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -504.673361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.673361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.000520 (E_RNA) where: Base-Base interactions energy: -374.614 where: short stacking energy: -140.940 Base-Backbone interact. energy: -0.961 local terms energy: -130.425252 where: bonds (distance) C4'-P energy: -26.744 bonds (distance) P-C4' energy: -17.245 flat angles C4'-P-C4' energy: -29.311 flat angles P-C4'-P energy: -19.275 tors. eta vs tors. theta energy: -37.850 Dist. restrs. and SS energy: 1.327 (S_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: 344 Temperature: 1.250000 Total energy: -488.807304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.807304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.883151 (E_RNA) where: Base-Base interactions energy: -366.038 where: short stacking energy: -132.542 Base-Backbone interact. energy: -0.422 local terms energy: -125.764327 where: bonds (distance) C4'-P energy: -22.078 bonds (distance) P-C4' energy: -26.044 flat angles C4'-P-C4' energy: -20.170 flat angles P-C4'-P energy: -20.333 tors. eta vs tors. theta energy: -37.139 Dist. restrs. and SS energy: 3.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.341 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -513.796591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.796591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.511564 (E_RNA) where: Base-Base interactions energy: -384.794 where: short stacking energy: -142.979 Base-Backbone interact. energy: 0.588 local terms energy: -131.738286 where: bonds (distance) C4'-P energy: -28.876 bonds (distance) P-C4' energy: -18.829 flat angles C4'-P-C4' energy: -26.260 flat angles P-C4'-P energy: -21.501 tors. eta vs tors. theta energy: -36.272 Dist. restrs. and SS energy: 0.715 (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: 6 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -473.251193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.251193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.539492 (E_RNA) where: Base-Base interactions energy: -355.241 where: short stacking energy: -134.362 Base-Backbone interact. energy: -0.034 local terms energy: -120.264995 where: bonds (distance) C4'-P energy: -25.749 bonds (distance) P-C4' energy: -23.723 flat angles C4'-P-C4' energy: -21.068 flat angles P-C4'-P energy: -11.989 tors. eta vs tors. theta energy: -37.736 Dist. restrs. and SS energy: 2.288 (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: 9 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -598.129054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.129054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.673871 (E_RNA) where: Base-Base interactions energy: -437.799 where: short stacking energy: -173.179 Base-Backbone interact. energy: -0.000 local terms energy: -160.874484 where: bonds (distance) C4'-P energy: -34.404 bonds (distance) P-C4' energy: -24.022 flat angles C4'-P-C4' energy: -31.521 flat angles P-C4'-P energy: -20.967 tors. eta vs tors. theta energy: -49.961 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -592.331799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.331799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.524190 (E_RNA) where: Base-Base interactions energy: -430.565 where: short stacking energy: -165.251 Base-Backbone interact. energy: -0.588 local terms energy: -161.370720 where: bonds (distance) C4'-P energy: -27.842 bonds (distance) P-C4' energy: -29.285 flat angles C4'-P-C4' energy: -32.201 flat angles P-C4'-P energy: -25.006 tors. eta vs tors. theta energy: -47.037 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: 7 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -590.792187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.792187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.026583 (E_RNA) where: Base-Base interactions energy: -434.988 where: short stacking energy: -165.795 Base-Backbone interact. energy: -0.004 local terms energy: -156.034093 where: bonds (distance) C4'-P energy: -20.554 bonds (distance) P-C4' energy: -26.830 flat angles C4'-P-C4' energy: -31.753 flat angles P-C4'-P energy: -25.557 tors. eta vs tors. theta energy: -51.340 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -577.778042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.778042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.310096 (E_RNA) where: Base-Base interactions energy: -430.303 where: short stacking energy: -166.704 Base-Backbone interact. energy: 0.002 local terms energy: -148.008690 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -22.497 flat angles C4'-P-C4' energy: -29.245 flat angles P-C4'-P energy: -19.240 tors. eta vs tors. theta energy: -51.189 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -581.415871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.415871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.600822 (E_RNA) where: Base-Base interactions energy: -425.402 where: short stacking energy: -166.162 Base-Backbone interact. energy: -0.043 local terms energy: -156.155472 where: bonds (distance) C4'-P energy: -28.402 bonds (distance) P-C4' energy: -28.289 flat angles C4'-P-C4' energy: -30.745 flat angles P-C4'-P energy: -20.378 tors. eta vs tors. theta energy: -48.342 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: 4 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -569.499965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.499965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.636239 (E_RNA) where: Base-Base interactions energy: -420.539 where: short stacking energy: -159.457 Base-Backbone interact. energy: -0.013 local terms energy: -149.084844 where: bonds (distance) C4'-P energy: -24.046 bonds (distance) P-C4' energy: -28.045 flat angles C4'-P-C4' energy: -28.190 flat angles P-C4'-P energy: -19.296 tors. eta vs tors. theta energy: -49.507 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: 3 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -513.748051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.748051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.440072 (E_RNA) where: Base-Base interactions energy: -382.227 where: short stacking energy: -142.923 Base-Backbone interact. energy: 0.326 local terms energy: -132.538867 where: bonds (distance) C4'-P energy: -20.636 bonds (distance) P-C4' energy: -28.893 flat angles C4'-P-C4' energy: -28.609 flat angles P-C4'-P energy: -19.911 tors. eta vs tors. theta energy: -34.490 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -487.362050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.362050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.516074 (E_RNA) where: Base-Base interactions energy: -358.856 where: short stacking energy: -135.258 Base-Backbone interact. energy: -0.779 local terms energy: -129.880849 where: bonds (distance) C4'-P energy: -25.110 bonds (distance) P-C4' energy: -22.697 flat angles C4'-P-C4' energy: -29.321 flat angles P-C4'-P energy: -15.658 tors. eta vs tors. theta energy: -37.095 Dist. restrs. and SS energy: 2.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -513.416770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.416770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.449584 (E_RNA) where: Base-Base interactions energy: -393.690 where: short stacking energy: -149.982 Base-Backbone interact. energy: 1.328 local terms energy: -124.525932 where: bonds (distance) C4'-P energy: -17.787 bonds (distance) P-C4' energy: -20.396 flat angles C4'-P-C4' energy: -25.130 flat angles P-C4'-P energy: -19.599 tors. eta vs tors. theta energy: -41.613 Dist. restrs. and SS energy: 1.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.438 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -488.030184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.030184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.957211 (E_RNA) where: Base-Base interactions energy: -371.787 where: short stacking energy: -137.722 Base-Backbone interact. energy: -0.126 local terms energy: -119.044471 where: bonds (distance) C4'-P energy: -21.332 bonds (distance) P-C4' energy: -25.604 flat angles C4'-P-C4' energy: -20.647 flat angles P-C4'-P energy: -12.392 tors. eta vs tors. theta energy: -39.069 Dist. restrs. and SS energy: 2.927 (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: 10 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -598.074868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.074868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.193063 (E_RNA) where: Base-Base interactions energy: -439.896 where: short stacking energy: -174.287 Base-Backbone interact. energy: -0.042 local terms energy: -158.255137 where: bonds (distance) C4'-P energy: -25.975 bonds (distance) P-C4' energy: -27.481 flat angles C4'-P-C4' energy: -29.542 flat angles P-C4'-P energy: -25.963 tors. eta vs tors. theta energy: -49.295 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -594.097087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.097087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.354754 (E_RNA) where: Base-Base interactions energy: -438.424 where: short stacking energy: -171.869 Base-Backbone interact. energy: -0.280 local terms energy: -155.651284 where: bonds (distance) C4'-P energy: -25.024 bonds (distance) P-C4' energy: -32.406 flat angles C4'-P-C4' energy: -31.734 flat angles P-C4'-P energy: -20.261 tors. eta vs tors. theta energy: -46.227 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: 5 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -593.282890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.282890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.537656 (E_RNA) where: Base-Base interactions energy: -435.078 where: short stacking energy: -159.031 Base-Backbone interact. energy: -0.002 local terms energy: -158.457336 where: bonds (distance) C4'-P energy: -24.629 bonds (distance) P-C4' energy: -27.599 flat angles C4'-P-C4' energy: -30.493 flat angles P-C4'-P energy: -27.803 tors. eta vs tors. theta energy: -47.933 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: 7 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -598.124116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.124116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.738548 (E_RNA) where: Base-Base interactions energy: -437.563 where: short stacking energy: -168.748 Base-Backbone interact. energy: -0.412 local terms energy: -160.763640 where: bonds (distance) C4'-P energy: -26.856 bonds (distance) P-C4' energy: -30.332 flat angles C4'-P-C4' energy: -28.572 flat angles P-C4'-P energy: -25.361 tors. eta vs tors. theta energy: -49.643 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -567.421977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.421977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.812105 (E_RNA) where: Base-Base interactions energy: -422.646 where: short stacking energy: -163.678 Base-Backbone interact. energy: -0.001 local terms energy: -145.170456 where: bonds (distance) C4'-P energy: -23.179 bonds (distance) P-C4' energy: -21.009 flat angles C4'-P-C4' energy: -32.622 flat angles P-C4'-P energy: -21.901 tors. eta vs tors. theta energy: -46.460 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -570.506749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.506749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.007874 (E_RNA) where: Base-Base interactions energy: -415.408 where: short stacking energy: -159.112 Base-Backbone interact. energy: -0.220 local terms energy: -155.380527 where: bonds (distance) C4'-P energy: -22.811 bonds (distance) P-C4' energy: -29.680 flat angles C4'-P-C4' energy: -30.852 flat angles P-C4'-P energy: -22.820 tors. eta vs tors. theta energy: -49.217 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -519.849470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.849470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.204115 (E_RNA) where: Base-Base interactions energy: -392.115 where: short stacking energy: -144.931 Base-Backbone interact. energy: 1.074 local terms energy: -130.162710 where: bonds (distance) C4'-P energy: -15.679 bonds (distance) P-C4' energy: -30.022 flat angles C4'-P-C4' energy: -23.493 flat angles P-C4'-P energy: -23.546 tors. eta vs tors. theta energy: -37.423 Dist. restrs. and SS energy: 1.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -498.674392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.674392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.126856 (E_RNA) where: Base-Base interactions energy: -369.974 where: short stacking energy: -134.886 Base-Backbone interact. energy: 2.738 local terms energy: -132.891369 where: bonds (distance) C4'-P energy: -27.679 bonds (distance) P-C4' energy: -23.150 flat angles C4'-P-C4' energy: -24.412 flat angles P-C4'-P energy: -19.471 tors. eta vs tors. theta energy: -38.179 Dist. restrs. and SS energy: 1.452 (S_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: 346 Temperature: 1.300000 Total energy: -507.883001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.883001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.041262 (E_RNA) where: Base-Base interactions energy: -357.132 where: short stacking energy: -129.807 Base-Backbone interact. energy: -0.010 local terms energy: -152.899176 where: bonds (distance) C4'-P energy: -29.382 bonds (distance) P-C4' energy: -27.501 flat angles C4'-P-C4' energy: -31.715 flat angles P-C4'-P energy: -23.434 tors. eta vs tors. theta energy: -40.868 Dist. restrs. and SS energy: 2.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -509.499615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.499615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.590118 (E_RNA) where: Base-Base interactions energy: -387.727 where: short stacking energy: -146.750 Base-Backbone interact. energy: 1.304 local terms energy: -126.167079 where: bonds (distance) C4'-P energy: -20.809 bonds (distance) P-C4' energy: -20.400 flat angles C4'-P-C4' energy: -29.357 flat angles P-C4'-P energy: -17.222 tors. eta vs tors. theta energy: -38.380 Dist. restrs. and SS energy: 3.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -605.889164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.889164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.930158 (E_RNA) where: Base-Base interactions energy: -444.304 where: short stacking energy: -168.918 Base-Backbone interact. energy: -0.156 local terms energy: -161.469784 where: bonds (distance) C4'-P energy: -26.795 bonds (distance) P-C4' energy: -26.972 flat angles C4'-P-C4' energy: -34.036 flat angles P-C4'-P energy: -23.803 tors. eta vs tors. theta energy: -49.863 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: 347 Temperature: 0.950000 Total energy: -593.780492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.780492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.890391 (E_RNA) where: Base-Base interactions energy: -434.469 where: short stacking energy: -164.113 Base-Backbone interact. energy: -0.001 local terms energy: -159.421161 where: bonds (distance) C4'-P energy: -26.631 bonds (distance) P-C4' energy: -27.035 flat angles C4'-P-C4' energy: -31.596 flat angles P-C4'-P energy: -25.619 tors. eta vs tors. theta energy: -48.541 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: 5 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -583.521692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.521692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.506505 (E_RNA) where: Base-Base interactions energy: -429.782 where: short stacking energy: -163.180 Base-Backbone interact. energy: -0.158 local terms energy: -155.136635 where: bonds (distance) C4'-P energy: -26.500 bonds (distance) P-C4' energy: -22.598 flat angles C4'-P-C4' energy: -33.913 flat angles P-C4'-P energy: -22.636 tors. eta vs tors. theta energy: -49.490 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.570 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -590.508593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.508593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.725152 (E_RNA) where: Base-Base interactions energy: -428.930 where: short stacking energy: -158.988 Base-Backbone interact. energy: -0.035 local terms energy: -161.760602 where: bonds (distance) C4'-P energy: -31.352 bonds (distance) P-C4' energy: -32.248 flat angles C4'-P-C4' energy: -27.281 flat angles P-C4'-P energy: -24.634 tors. eta vs tors. theta energy: -46.245 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -580.347258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.347258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.933371 (E_RNA) where: Base-Base interactions energy: -432.260 where: short stacking energy: -167.547 Base-Backbone interact. energy: -0.591 local terms energy: -148.081997 where: bonds (distance) C4'-P energy: -27.931 bonds (distance) P-C4' energy: -22.873 flat angles C4'-P-C4' energy: -29.718 flat angles P-C4'-P energy: -17.395 tors. eta vs tors. theta energy: -50.164 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -570.425709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.425709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.138637 (E_RNA) where: Base-Base interactions energy: -424.031 where: short stacking energy: -166.744 Base-Backbone interact. energy: -0.017 local terms energy: -147.090164 where: bonds (distance) C4'-P energy: -20.651 bonds (distance) P-C4' energy: -27.629 flat angles C4'-P-C4' energy: -31.036 flat angles P-C4'-P energy: -19.482 tors. eta vs tors. theta energy: -48.292 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: 7, replica: 2 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -503.357834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.357834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.830424 (E_RNA) where: Base-Base interactions energy: -358.950 where: short stacking energy: -140.557 Base-Backbone interact. energy: -0.148 local terms energy: -148.732740 where: bonds (distance) C4'-P energy: -31.145 bonds (distance) P-C4' energy: -32.151 flat angles C4'-P-C4' energy: -26.200 flat angles P-C4'-P energy: -20.032 tors. eta vs tors. theta energy: -39.204 Dist. restrs. and SS energy: 4.473 (S_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: 347 Temperature: 1.250000 Total energy: -521.282849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.282849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.720619 (E_RNA) where: Base-Base interactions energy: -395.007 where: short stacking energy: -147.955 Base-Backbone interact. energy: 0.670 local terms energy: -127.384548 where: bonds (distance) C4'-P energy: -20.264 bonds (distance) P-C4' energy: -20.417 flat angles C4'-P-C4' energy: -27.490 flat angles P-C4'-P energy: -21.945 tors. eta vs tors. theta energy: -37.269 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -498.199270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.199270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.238943 (E_RNA) where: Base-Base interactions energy: -369.966 where: short stacking energy: -136.930 Base-Backbone interact. energy: 4.377 local terms energy: -134.649778 where: bonds (distance) C4'-P energy: -28.913 bonds (distance) P-C4' energy: -9.603 flat angles C4'-P-C4' energy: -30.318 flat angles P-C4'-P energy: -22.018 tors. eta vs tors. theta energy: -43.798 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: 10, replica: 8 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -506.458850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.458850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.055575 (E_RNA) where: Base-Base interactions energy: -390.942 where: short stacking energy: -143.578 Base-Backbone interact. energy: -0.490 local terms energy: -119.165917 where: bonds (distance) C4'-P energy: -20.782 bonds (distance) P-C4' energy: -14.631 flat angles C4'-P-C4' energy: -23.671 flat angles P-C4'-P energy: -20.938 tors. eta vs tors. theta energy: -39.144 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.543 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -600.141794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.141794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.639329 (E_RNA) where: Base-Base interactions energy: -441.538 where: short stacking energy: -166.447 Base-Backbone interact. energy: -0.124 local terms energy: -158.976974 where: bonds (distance) C4'-P energy: -27.145 bonds (distance) P-C4' energy: -27.928 flat angles C4'-P-C4' energy: -32.113 flat angles P-C4'-P energy: -23.628 tors. eta vs tors. theta energy: -48.163 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: 2, replica: 10 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -588.090011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.090011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.260759 (E_RNA) where: Base-Base interactions energy: -437.211 where: short stacking energy: -166.257 Base-Backbone interact. energy: -0.272 local terms energy: -150.778095 where: bonds (distance) C4'-P energy: -18.990 bonds (distance) P-C4' energy: -32.204 flat angles C4'-P-C4' energy: -27.857 flat angles P-C4'-P energy: -21.338 tors. eta vs tors. theta energy: -50.389 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -587.515752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.515752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.743607 (E_RNA) where: Base-Base interactions energy: -433.428 where: short stacking energy: -163.519 Base-Backbone interact. energy: -0.000 local terms energy: -154.315820 where: bonds (distance) C4'-P energy: -22.220 bonds (distance) P-C4' energy: -28.432 flat angles C4'-P-C4' energy: -32.346 flat angles P-C4'-P energy: -23.559 tors. eta vs tors. theta energy: -47.759 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -580.592097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.592097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.754868 (E_RNA) where: Base-Base interactions energy: -431.289 where: short stacking energy: -165.332 Base-Backbone interact. energy: -0.051 local terms energy: -149.415103 where: bonds (distance) C4'-P energy: -25.544 bonds (distance) P-C4' energy: -29.976 flat angles C4'-P-C4' energy: -32.815 flat angles P-C4'-P energy: -14.579 tors. eta vs tors. theta energy: -46.500 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: 7 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -585.229842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.229842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.833784 (E_RNA) where: Base-Base interactions energy: -426.737 where: short stacking energy: -167.910 Base-Backbone interact. energy: -0.587 local terms energy: -158.510459 where: bonds (distance) C4'-P energy: -30.942 bonds (distance) P-C4' energy: -20.123 flat angles C4'-P-C4' energy: -31.969 flat angles P-C4'-P energy: -26.628 tors. eta vs tors. theta energy: -48.849 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: 6, replica: 4 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -569.408760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.408760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.224598 (E_RNA) where: Base-Base interactions energy: -425.279 where: short stacking energy: -165.285 Base-Backbone interact. energy: -0.010 local terms energy: -145.404896 where: bonds (distance) C4'-P energy: -19.499 bonds (distance) P-C4' energy: -27.531 flat angles C4'-P-C4' energy: -28.394 flat angles P-C4'-P energy: -23.652 tors. eta vs tors. theta energy: -46.328 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.470 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -503.043471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.043471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.472388 (E_RNA) where: Base-Base interactions energy: -373.061 where: short stacking energy: -137.402 Base-Backbone interact. energy: 11.856 local terms energy: -142.267702 where: bonds (distance) C4'-P energy: -22.658 bonds (distance) P-C4' energy: -32.556 flat angles C4'-P-C4' energy: -29.052 flat angles P-C4'-P energy: -19.885 tors. eta vs tors. theta energy: -38.116 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: 6 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -515.802030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.802030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.388141 (E_RNA) where: Base-Base interactions energy: -389.430 where: short stacking energy: -148.634 Base-Backbone interact. energy: -0.013 local terms energy: -126.945765 where: bonds (distance) C4'-P energy: -14.939 bonds (distance) P-C4' energy: -25.461 flat angles C4'-P-C4' energy: -27.178 flat angles P-C4'-P energy: -19.726 tors. eta vs tors. theta energy: -39.642 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: 8 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -521.905600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.905600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.682052 (E_RNA) where: Base-Base interactions energy: -398.387 where: short stacking energy: -146.367 Base-Backbone interact. energy: 1.526 local terms energy: -127.996266 where: bonds (distance) C4'-P energy: -24.783 bonds (distance) P-C4' energy: -16.541 flat angles C4'-P-C4' energy: -25.795 flat angles P-C4'-P energy: -19.958 tors. eta vs tors. theta energy: -40.920 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.176 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -485.765074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.765074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.134130 (E_RNA) where: Base-Base interactions energy: -375.130 where: short stacking energy: -135.916 Base-Backbone interact. energy: 2.528 local terms energy: -115.531864 where: bonds (distance) C4'-P energy: -19.826 bonds (distance) P-C4' energy: -13.954 flat angles C4'-P-C4' energy: -26.108 flat angles P-C4'-P energy: -18.679 tors. eta vs tors. theta energy: -36.964 Dist. restrs. and SS energy: 2.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -597.711536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.711536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.792424 (E_RNA) where: Base-Base interactions energy: -436.174 where: short stacking energy: -170.545 Base-Backbone interact. energy: -0.004 local terms energy: -161.614371 where: bonds (distance) C4'-P energy: -31.004 bonds (distance) P-C4' energy: -29.152 flat angles C4'-P-C4' energy: -28.708 flat angles P-C4'-P energy: -24.499 tors. eta vs tors. theta energy: -48.251 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: 5 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -597.041924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.041924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.298871 (E_RNA) where: Base-Base interactions energy: -432.432 where: short stacking energy: -173.183 Base-Backbone interact. energy: -0.001 local terms energy: -165.779344 where: bonds (distance) C4'-P energy: -24.571 bonds (distance) P-C4' energy: -32.571 flat angles C4'-P-C4' energy: -31.502 flat angles P-C4'-P energy: -25.519 tors. eta vs tors. theta energy: -51.616 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.913 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -586.984286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.984286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.247054 (E_RNA) where: Base-Base interactions energy: -427.770 where: short stacking energy: -165.358 Base-Backbone interact. energy: -0.055 local terms energy: -159.422280 where: bonds (distance) C4'-P energy: -30.930 bonds (distance) P-C4' energy: -28.085 flat angles C4'-P-C4' energy: -26.663 flat angles P-C4'-P energy: -23.564 tors. eta vs tors. theta energy: -50.181 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -582.179774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.179774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.380319 (E_RNA) where: Base-Base interactions energy: -426.968 where: short stacking energy: -160.362 Base-Backbone interact. energy: -0.004 local terms energy: -155.408246 where: bonds (distance) C4'-P energy: -27.289 bonds (distance) P-C4' energy: -30.906 flat angles C4'-P-C4' energy: -26.685 flat angles P-C4'-P energy: -22.491 tors. eta vs tors. theta energy: -48.036 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: 5, replica: 7 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -588.826868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.826868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.239944 (E_RNA) where: Base-Base interactions energy: -439.056 where: short stacking energy: -172.155 Base-Backbone interact. energy: -0.000 local terms energy: -150.183978 where: bonds (distance) C4'-P energy: -24.121 bonds (distance) P-C4' energy: -24.560 flat angles C4'-P-C4' energy: -32.560 flat angles P-C4'-P energy: -22.021 tors. eta vs tors. theta energy: -46.921 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -572.880585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.880585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.946722 (E_RNA) where: Base-Base interactions energy: -432.938 where: short stacking energy: -161.086 Base-Backbone interact. energy: -0.030 local terms energy: -139.979132 where: bonds (distance) C4'-P energy: -27.192 bonds (distance) P-C4' energy: -20.220 flat angles C4'-P-C4' energy: -25.237 flat angles P-C4'-P energy: -20.249 tors. eta vs tors. theta energy: -47.082 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: 2 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -508.311182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.311182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.329699 (E_RNA) where: Base-Base interactions energy: -378.872 where: short stacking energy: -142.992 Base-Backbone interact. energy: 3.660 local terms energy: -134.118172 where: bonds (distance) C4'-P energy: -24.240 bonds (distance) P-C4' energy: -24.518 flat angles C4'-P-C4' energy: -24.699 flat angles P-C4'-P energy: -22.237 tors. eta vs tors. theta energy: -38.425 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -514.511659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.511659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.783340 (E_RNA) where: Base-Base interactions energy: -376.934 where: short stacking energy: -134.485 Base-Backbone interact. energy: 0.442 local terms energy: -139.291248 where: bonds (distance) C4'-P energy: -21.842 bonds (distance) P-C4' energy: -28.311 flat angles C4'-P-C4' energy: -26.491 flat angles P-C4'-P energy: -23.536 tors. eta vs tors. theta energy: -39.112 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: 9, replica: 6 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -507.232656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.232656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.542037 (E_RNA) where: Base-Base interactions energy: -375.172 where: short stacking energy: -135.238 Base-Backbone interact. energy: -0.006 local terms energy: -132.363123 where: bonds (distance) C4'-P energy: -15.507 bonds (distance) P-C4' energy: -25.557 flat angles C4'-P-C4' energy: -28.412 flat angles P-C4'-P energy: -22.708 tors. eta vs tors. theta energy: -40.178 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: 3 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -485.141115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.141115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.848688 (E_RNA) where: Base-Base interactions energy: -361.562 where: short stacking energy: -135.491 Base-Backbone interact. energy: -0.820 local terms energy: -127.466508 where: bonds (distance) C4'-P energy: -27.297 bonds (distance) P-C4' energy: -21.466 flat angles C4'-P-C4' energy: -25.171 flat angles P-C4'-P energy: -18.117 tors. eta vs tors. theta energy: -35.415 Dist. restrs. and SS energy: 4.708 (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: 5 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -602.412338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.412338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.054100 (E_RNA) where: Base-Base interactions energy: -438.125 where: short stacking energy: -171.064 Base-Backbone interact. energy: -0.214 local terms energy: -165.702448 where: bonds (distance) C4'-P energy: -25.987 bonds (distance) P-C4' energy: -31.904 flat angles C4'-P-C4' energy: -33.108 flat angles P-C4'-P energy: -24.884 tors. eta vs tors. theta energy: -49.820 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.988 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -598.615769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.615769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.126484 (E_RNA) where: Base-Base interactions energy: -435.828 where: short stacking energy: -167.399 Base-Backbone interact. energy: -0.001 local terms energy: -163.297066 where: bonds (distance) C4'-P energy: -29.844 bonds (distance) P-C4' energy: -26.063 flat angles C4'-P-C4' energy: -31.955 flat angles P-C4'-P energy: -23.457 tors. eta vs tors. theta energy: -51.977 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: 350 Temperature: 1.000000 Total energy: -577.916743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.916743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.098998 (E_RNA) where: Base-Base interactions energy: -430.836 where: short stacking energy: -162.929 Base-Backbone interact. energy: -0.012 local terms energy: -147.450317 where: bonds (distance) C4'-P energy: -28.249 bonds (distance) P-C4' energy: -19.073 flat angles C4'-P-C4' energy: -28.584 flat angles P-C4'-P energy: -22.982 tors. eta vs tors. theta energy: -48.562 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.199 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -575.854633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.854633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.064368 (E_RNA) where: Base-Base interactions energy: -419.714 where: short stacking energy: -160.877 Base-Backbone interact. energy: -0.001 local terms energy: -156.349886 where: bonds (distance) C4'-P energy: -28.508 bonds (distance) P-C4' energy: -29.258 flat angles C4'-P-C4' energy: -28.344 flat angles P-C4'-P energy: -21.702 tors. eta vs tors. theta energy: -48.537 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: 4 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -578.753649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.753649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.168703 (E_RNA) where: Base-Base interactions energy: -424.421 where: short stacking energy: -165.398 Base-Backbone interact. energy: -0.280 local terms energy: -154.467563 where: bonds (distance) C4'-P energy: -25.967 bonds (distance) P-C4' energy: -24.785 flat angles C4'-P-C4' energy: -31.601 flat angles P-C4'-P energy: -21.835 tors. eta vs tors. theta energy: -50.278 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -573.069775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.069775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.461394 (E_RNA) where: Base-Base interactions energy: -420.852 where: short stacking energy: -161.706 Base-Backbone interact. energy: -0.023 local terms energy: -152.586044 where: bonds (distance) C4'-P energy: -22.012 bonds (distance) P-C4' energy: -28.005 flat angles C4'-P-C4' energy: -30.699 flat angles P-C4'-P energy: -23.312 tors. eta vs tors. theta energy: -48.558 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -532.190316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.190316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.244223 (E_RNA) where: Base-Base interactions energy: -400.163 where: short stacking energy: -146.799 Base-Backbone interact. energy: 1.515 local terms energy: -134.596841 where: bonds (distance) C4'-P energy: -22.861 bonds (distance) P-C4' energy: -17.561 flat angles C4'-P-C4' energy: -32.398 flat angles P-C4'-P energy: -21.145 tors. eta vs tors. theta energy: -40.631 Dist. restrs. and SS energy: 1.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -495.140290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.140290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.066322 (E_RNA) where: Base-Base interactions energy: -373.005 where: short stacking energy: -140.264 Base-Backbone interact. energy: -0.184 local terms energy: -125.877712 where: bonds (distance) C4'-P energy: -20.441 bonds (distance) P-C4' energy: -25.060 flat angles C4'-P-C4' energy: -27.514 flat angles P-C4'-P energy: -16.041 tors. eta vs tors. theta energy: -36.822 Dist. restrs. and SS energy: 3.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -486.678392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.678392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.965098 (E_RNA) where: Base-Base interactions energy: -356.061 where: short stacking energy: -133.293 Base-Backbone interact. energy: -1.316 local terms energy: -132.588000 where: bonds (distance) C4'-P energy: -22.102 bonds (distance) P-C4' energy: -21.709 flat angles C4'-P-C4' energy: -28.197 flat angles P-C4'-P energy: -22.950 tors. eta vs tors. theta energy: -37.630 Dist. restrs. and SS energy: 3.287 (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: 6 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -523.046880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.046880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.145578 (E_RNA) where: Base-Base interactions energy: -383.932 where: short stacking energy: -149.401 Base-Backbone interact. energy: -0.022 local terms energy: -141.191205 where: bonds (distance) C4'-P energy: -22.322 bonds (distance) P-C4' energy: -21.282 flat angles C4'-P-C4' energy: -32.371 flat angles P-C4'-P energy: -18.683 tors. eta vs tors. theta energy: -46.534 Dist. restrs. and SS energy: 2.099 (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: 5 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -604.155828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.155828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.588608 (E_RNA) where: Base-Base interactions energy: -433.669 where: short stacking energy: -168.988 Base-Backbone interact. energy: -0.042 local terms energy: -170.878017 where: bonds (distance) C4'-P energy: -27.708 bonds (distance) P-C4' energy: -33.507 flat angles C4'-P-C4' energy: -33.345 flat angles P-C4'-P energy: -25.535 tors. eta vs tors. theta energy: -50.784 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: 2, replica: 10 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -590.110970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.110970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.846829 (E_RNA) where: Base-Base interactions energy: -429.910 where: short stacking energy: -167.521 Base-Backbone interact. energy: -0.925 local terms energy: -160.011810 where: bonds (distance) C4'-P energy: -26.776 bonds (distance) P-C4' energy: -31.892 flat angles C4'-P-C4' energy: -28.749 flat angles P-C4'-P energy: -23.264 tors. eta vs tors. theta energy: -49.332 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -591.052016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.052016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.188183 (E_RNA) where: Base-Base interactions energy: -434.273 where: short stacking energy: -168.691 Base-Backbone interact. energy: -0.242 local terms energy: -156.672647 where: bonds (distance) C4'-P energy: -22.621 bonds (distance) P-C4' energy: -29.350 flat angles C4'-P-C4' energy: -32.823 flat angles P-C4'-P energy: -21.278 tors. eta vs tors. theta energy: -50.600 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -579.719348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.719348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.076323 (E_RNA) where: Base-Base interactions energy: -420.182 where: short stacking energy: -159.469 Base-Backbone interact. energy: -0.000 local terms energy: -159.894048 where: bonds (distance) C4'-P energy: -29.671 bonds (distance) P-C4' energy: -25.915 flat angles C4'-P-C4' energy: -30.555 flat angles P-C4'-P energy: -23.553 tors. eta vs tors. theta energy: -50.200 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -562.110607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.110607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.434168 (E_RNA) where: Base-Base interactions energy: -422.291 where: short stacking energy: -168.232 Base-Backbone interact. energy: -0.123 local terms energy: -140.020953 where: bonds (distance) C4'-P energy: -21.133 bonds (distance) P-C4' energy: -27.435 flat angles C4'-P-C4' energy: -24.958 flat angles P-C4'-P energy: -17.917 tors. eta vs tors. theta energy: -48.578 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: 8 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -546.375266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.375266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.745002 (E_RNA) where: Base-Base interactions energy: -401.163 where: short stacking energy: -151.342 Base-Backbone interact. energy: -0.472 local terms energy: -145.109706 where: bonds (distance) C4'-P energy: -19.661 bonds (distance) P-C4' energy: -27.435 flat angles C4'-P-C4' energy: -29.967 flat angles P-C4'-P energy: -25.979 tors. eta vs tors. theta energy: -42.068 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -561.113296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.113296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.220419 (E_RNA) where: Base-Base interactions energy: -417.764 where: short stacking energy: -158.021 Base-Backbone interact. energy: -0.009 local terms energy: -143.447828 where: bonds (distance) C4'-P energy: -21.435 bonds (distance) P-C4' energy: -23.371 flat angles C4'-P-C4' energy: -29.481 flat angles P-C4'-P energy: -19.231 tors. eta vs tors. theta energy: -49.930 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: 8, replica: 3 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -498.839728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.839728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.306778 (E_RNA) where: Base-Base interactions energy: -373.251 where: short stacking energy: -133.729 Base-Backbone interact. energy: 5.015 local terms energy: -132.071228 where: bonds (distance) C4'-P energy: -21.505 bonds (distance) P-C4' energy: -19.569 flat angles C4'-P-C4' energy: -28.382 flat angles P-C4'-P energy: -19.203 tors. eta vs tors. theta energy: -43.412 Dist. restrs. and SS energy: 1.467 (S_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: 351 Temperature: 1.300000 Total energy: -464.427446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.427446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.930387 (E_RNA) where: Base-Base interactions energy: -349.025 where: short stacking energy: -134.087 Base-Backbone interact. energy: -0.100 local terms energy: -116.805218 where: bonds (distance) C4'-P energy: -18.858 bonds (distance) P-C4' energy: -14.832 flat angles C4'-P-C4' energy: -30.173 flat angles P-C4'-P energy: -16.091 tors. eta vs tors. theta energy: -36.852 Dist. restrs. and SS energy: 1.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -541.143137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.143137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.916992 (E_RNA) where: Base-Base interactions energy: -398.866 where: short stacking energy: -154.414 Base-Backbone interact. energy: -0.003 local terms energy: -143.048091 where: bonds (distance) C4'-P energy: -27.398 bonds (distance) P-C4' energy: -23.523 flat angles C4'-P-C4' energy: -20.763 flat angles P-C4'-P energy: -24.434 tors. eta vs tors. theta energy: -46.930 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -610.939641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.939641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.113584 (E_RNA) where: Base-Base interactions energy: -439.493 where: short stacking energy: -170.151 Base-Backbone interact. energy: -0.001 local terms energy: -172.026579 where: bonds (distance) C4'-P energy: -33.534 bonds (distance) P-C4' energy: -26.193 flat angles C4'-P-C4' energy: -34.669 flat angles P-C4'-P energy: -25.649 tors. eta vs tors. theta energy: -51.982 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.408 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -591.379309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.379309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.492411 (E_RNA) where: Base-Base interactions energy: -435.212 where: short stacking energy: -166.039 Base-Backbone interact. energy: -0.245 local terms energy: -156.035365 where: bonds (distance) C4'-P energy: -28.173 bonds (distance) P-C4' energy: -22.498 flat angles C4'-P-C4' energy: -30.637 flat angles P-C4'-P energy: -24.050 tors. eta vs tors. theta energy: -50.677 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: 9 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -589.485021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.485021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.834558 (E_RNA) where: Base-Base interactions energy: -429.041 where: short stacking energy: -171.604 Base-Backbone interact. energy: -0.561 local terms energy: -160.232016 where: bonds (distance) C4'-P energy: -25.363 bonds (distance) P-C4' energy: -32.270 flat angles C4'-P-C4' energy: -30.631 flat angles P-C4'-P energy: -21.593 tors. eta vs tors. theta energy: -50.375 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: 352 Temperature: 1.050000 Total energy: -579.115639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.115639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.563003 (E_RNA) where: Base-Base interactions energy: -429.910 where: short stacking energy: -165.578 Base-Backbone interact. energy: -0.122 local terms energy: -149.530320 where: bonds (distance) C4'-P energy: -21.461 bonds (distance) P-C4' energy: -25.064 flat angles C4'-P-C4' energy: -29.314 flat angles P-C4'-P energy: -22.940 tors. eta vs tors. theta energy: -50.750 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: 1 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -571.325786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.325786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.641078 (E_RNA) where: Base-Base interactions energy: -422.379 where: short stacking energy: -156.553 Base-Backbone interact. energy: -0.000 local terms energy: -149.590089 where: bonds (distance) C4'-P energy: -20.917 bonds (distance) P-C4' energy: -32.663 flat angles C4'-P-C4' energy: -27.800 flat angles P-C4'-P energy: -21.143 tors. eta vs tors. theta energy: -47.067 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.329 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -541.015018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.015018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.763153 (E_RNA) where: Base-Base interactions energy: -403.961 where: short stacking energy: -147.646 Base-Backbone interact. energy: 5.158 local terms energy: -142.960725 where: bonds (distance) C4'-P energy: -24.495 bonds (distance) P-C4' energy: -24.400 flat angles C4'-P-C4' energy: -30.929 flat angles P-C4'-P energy: -20.290 tors. eta vs tors. theta energy: -42.847 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: 7, replica: 7 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -566.107739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.107739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.597617 (E_RNA) where: Base-Base interactions energy: -427.869 where: short stacking energy: -165.653 Base-Backbone interact. energy: -0.123 local terms energy: -138.606399 where: bonds (distance) C4'-P energy: -15.670 bonds (distance) P-C4' energy: -23.234 flat angles C4'-P-C4' energy: -31.761 flat angles P-C4'-P energy: -19.687 tors. eta vs tors. theta energy: -48.254 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: 3 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -497.601903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.601903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.008784 (E_RNA) where: Base-Base interactions energy: -365.878 where: short stacking energy: -134.467 Base-Backbone interact. energy: -0.604 local terms energy: -133.526927 where: bonds (distance) C4'-P energy: -24.215 bonds (distance) P-C4' energy: -26.761 flat angles C4'-P-C4' energy: -28.432 flat angles P-C4'-P energy: -18.727 tors. eta vs tors. theta energy: -35.392 Dist. restrs. and SS energy: 2.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -541.436901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.436901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.186874 (E_RNA) where: Base-Base interactions energy: -400.484 where: short stacking energy: -144.262 Base-Backbone interact. energy: -0.001 local terms energy: -141.708477 where: bonds (distance) C4'-P energy: -22.154 bonds (distance) P-C4' energy: -25.046 flat angles C4'-P-C4' energy: -31.184 flat angles P-C4'-P energy: -19.409 tors. eta vs tors. theta energy: -43.916 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -452.628107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.628107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.574581 (E_RNA) where: Base-Base interactions energy: -336.750 where: short stacking energy: -125.384 Base-Backbone interact. energy: -0.152 local terms energy: -119.673184 where: bonds (distance) C4'-P energy: -15.871 bonds (distance) P-C4' energy: -25.772 flat angles C4'-P-C4' energy: -21.072 flat angles P-C4'-P energy: -20.480 tors. eta vs tors. theta energy: -36.477 Dist. restrs. and SS energy: 3.946 (S_DIST_RNA) chem. 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: -606.369228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.369228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.546858 (E_RNA) where: Base-Base interactions energy: -440.923 where: short stacking energy: -172.352 Base-Backbone interact. energy: -0.117 local terms energy: -165.507375 where: bonds (distance) C4'-P energy: -25.576 bonds (distance) P-C4' energy: -31.730 flat angles C4'-P-C4' energy: -32.775 flat angles P-C4'-P energy: -24.027 tors. eta vs tors. theta energy: -51.399 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -598.999234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.999234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.270950 (E_RNA) where: Base-Base interactions energy: -433.059 where: short stacking energy: -165.955 Base-Backbone interact. energy: -0.016 local terms energy: -166.195894 where: bonds (distance) C4'-P energy: -25.694 bonds (distance) P-C4' energy: -29.385 flat angles C4'-P-C4' energy: -31.858 flat angles P-C4'-P energy: -27.764 tors. eta vs tors. theta energy: -51.495 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -597.955620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.955620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.021723 (E_RNA) where: Base-Base interactions energy: -442.537 where: short stacking energy: -173.618 Base-Backbone interact. energy: -0.001 local terms energy: -155.483854 where: bonds (distance) C4'-P energy: -28.756 bonds (distance) P-C4' energy: -23.422 flat angles C4'-P-C4' energy: -31.564 flat angles P-C4'-P energy: -21.346 tors. eta vs tors. theta energy: -50.395 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -584.415325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.415325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.663329 (E_RNA) where: Base-Base interactions energy: -428.043 where: short stacking energy: -164.284 Base-Backbone interact. energy: -0.001 local terms energy: -156.619152 where: bonds (distance) C4'-P energy: -28.637 bonds (distance) P-C4' energy: -26.491 flat angles C4'-P-C4' energy: -29.691 flat angles P-C4'-P energy: -24.380 tors. eta vs tors. theta energy: -47.421 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: 4 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -579.526629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.526629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.787803 (E_RNA) where: Base-Base interactions energy: -424.644 where: short stacking energy: -164.131 Base-Backbone interact. energy: -0.000 local terms energy: -155.143844 where: bonds (distance) C4'-P energy: -22.985 bonds (distance) P-C4' energy: -29.282 flat angles C4'-P-C4' energy: -31.308 flat angles P-C4'-P energy: -21.442 tors. eta vs tors. theta energy: -50.127 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: 7 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -577.984063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.984063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.387621 (E_RNA) where: Base-Base interactions energy: -418.019 where: short stacking energy: -161.348 Base-Backbone interact. energy: -0.007 local terms energy: -160.361989 where: bonds (distance) C4'-P energy: -23.407 bonds (distance) P-C4' energy: -31.811 flat angles C4'-P-C4' energy: -32.429 flat angles P-C4'-P energy: -24.404 tors. eta vs tors. theta energy: -48.311 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: 8 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -538.482350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.482350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.960999 (E_RNA) where: Base-Base interactions energy: -407.106 where: short stacking energy: -148.629 Base-Backbone interact. energy: -0.151 local terms energy: -132.744925 where: bonds (distance) C4'-P energy: -28.065 bonds (distance) P-C4' energy: -23.405 flat angles C4'-P-C4' energy: -22.801 flat angles P-C4'-P energy: -19.411 tors. eta vs tors. theta energy: -39.063 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.041 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -547.492627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.492627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.678096 (E_RNA) where: Base-Base interactions energy: -404.057 where: short stacking energy: -150.246 Base-Backbone interact. energy: -0.169 local terms energy: -143.452193 where: bonds (distance) C4'-P energy: -21.568 bonds (distance) P-C4' energy: -24.814 flat angles C4'-P-C4' energy: -28.516 flat angles P-C4'-P energy: -19.486 tors. eta vs tors. theta energy: -49.069 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -485.226148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.226148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.454371 (E_RNA) where: Base-Base interactions energy: -359.190 where: short stacking energy: -133.396 Base-Backbone interact. energy: 0.306 local terms energy: -127.570547 where: bonds (distance) C4'-P energy: -19.600 bonds (distance) P-C4' energy: -29.987 flat angles C4'-P-C4' energy: -23.802 flat angles P-C4'-P energy: -20.544 tors. eta vs tors. theta energy: -33.637 Dist. restrs. and SS energy: 1.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -479.754499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.754499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.525250 (E_RNA) where: Base-Base interactions energy: -356.419 where: short stacking energy: -133.934 Base-Backbone interact. energy: -0.657 local terms energy: -125.449464 where: bonds (distance) C4'-P energy: -26.049 bonds (distance) P-C4' energy: -29.681 flat angles C4'-P-C4' energy: -24.103 flat angles P-C4'-P energy: -14.546 tors. eta vs tors. theta energy: -31.071 Dist. restrs. and SS energy: 2.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -603.088777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.088777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.441428 (E_RNA) where: Base-Base interactions energy: -439.649 where: short stacking energy: -172.267 Base-Backbone interact. energy: 0.662 local terms energy: -164.823919 where: bonds (distance) C4'-P energy: -28.436 bonds (distance) P-C4' energy: -30.055 flat angles C4'-P-C4' energy: -33.956 flat angles P-C4'-P energy: -20.771 tors. eta vs tors. theta energy: -51.606 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.369 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -613.663228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.663228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.839887 (E_RNA) where: Base-Base interactions energy: -444.521 where: short stacking energy: -174.202 Base-Backbone interact. energy: -0.000 local terms energy: -169.318668 where: bonds (distance) C4'-P energy: -32.390 bonds (distance) P-C4' energy: -28.442 flat angles C4'-P-C4' energy: -32.432 flat angles P-C4'-P energy: -25.376 tors. eta vs tors. theta energy: -50.678 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: 1 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -586.758202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.758202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.315986 (E_RNA) where: Base-Base interactions energy: -427.830 where: short stacking energy: -164.036 Base-Backbone interact. energy: -0.587 local terms energy: -158.898732 where: bonds (distance) C4'-P energy: -26.714 bonds (distance) P-C4' energy: -29.519 flat angles C4'-P-C4' energy: -28.663 flat angles P-C4'-P energy: -25.079 tors. eta vs tors. theta energy: -48.925 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: 10 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -581.150530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.150530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.426850 (E_RNA) where: Base-Base interactions energy: -430.182 where: short stacking energy: -166.089 Base-Backbone interact. energy: -0.000 local terms energy: -151.244706 where: bonds (distance) C4'-P energy: -22.374 bonds (distance) P-C4' energy: -18.340 flat angles C4'-P-C4' energy: -34.625 flat angles P-C4'-P energy: -25.115 tors. eta vs tors. theta energy: -50.791 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: 7 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -572.733653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.733653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.171100 (E_RNA) where: Base-Base interactions energy: -420.089 where: short stacking energy: -160.246 Base-Backbone interact. energy: -0.002 local terms energy: -153.080186 where: bonds (distance) C4'-P energy: -21.113 bonds (distance) P-C4' energy: -25.168 flat angles C4'-P-C4' energy: -32.902 flat angles P-C4'-P energy: -23.644 tors. eta vs tors. theta energy: -50.254 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: 6, replica: 4 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -572.720784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.720784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.168589 (E_RNA) where: Base-Base interactions energy: -427.039 where: short stacking energy: -164.346 Base-Backbone interact. energy: -0.001 local terms energy: -146.129292 where: bonds (distance) C4'-P energy: -24.044 bonds (distance) P-C4' energy: -20.864 flat angles C4'-P-C4' energy: -27.963 flat angles P-C4'-P energy: -23.089 tors. eta vs tors. theta energy: -50.170 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: 7, replica: 6 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -570.034401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.034401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.416762 (E_RNA) where: Base-Base interactions energy: -430.852 where: short stacking energy: -163.783 Base-Backbone interact. energy: -0.042 local terms energy: -139.522837 where: bonds (distance) C4'-P energy: -17.693 bonds (distance) P-C4' energy: -14.572 flat angles C4'-P-C4' energy: -33.294 flat angles P-C4'-P energy: -26.502 tors. eta vs tors. theta energy: -47.462 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: 8 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -527.498356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.498356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.149035 (E_RNA) where: Base-Base interactions energy: -397.948 where: short stacking energy: -148.568 Base-Backbone interact. energy: -0.642 local terms energy: -130.583558 where: bonds (distance) C4'-P energy: -24.216 bonds (distance) P-C4' energy: -27.280 flat angles C4'-P-C4' energy: -25.404 flat angles P-C4'-P energy: -12.534 tors. eta vs tors. theta energy: -41.149 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.025 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -489.046211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.046211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.161162 (E_RNA) where: Base-Base interactions energy: -371.148 where: short stacking energy: -137.455 Base-Backbone interact. energy: -0.023 local terms energy: -121.990200 where: bonds (distance) C4'-P energy: -20.375 bonds (distance) P-C4' energy: -19.025 flat angles C4'-P-C4' energy: -24.065 flat angles P-C4'-P energy: -17.657 tors. eta vs tors. theta energy: -40.869 Dist. restrs. and SS energy: 4.115 (S_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: 354 Temperature: 1.350000 Total energy: -474.714376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.714376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.087145 (E_RNA) where: Base-Base interactions energy: -357.499 where: short stacking energy: -136.408 Base-Backbone interact. energy: -0.140 local terms energy: -120.448890 where: bonds (distance) C4'-P energy: -19.799 bonds (distance) P-C4' energy: -17.636 flat angles C4'-P-C4' energy: -26.400 flat angles P-C4'-P energy: -19.660 tors. eta vs tors. theta energy: -36.954 Dist. restrs. and SS energy: 3.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -613.466506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.466506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.711824 (E_RNA) where: Base-Base interactions energy: -447.687 where: short stacking energy: -173.036 Base-Backbone interact. energy: -0.002 local terms energy: -166.023378 where: bonds (distance) C4'-P energy: -29.953 bonds (distance) P-C4' energy: -29.665 flat angles C4'-P-C4' energy: -30.955 flat angles P-C4'-P energy: -25.231 tors. eta vs tors. theta energy: -50.218 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -594.055294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.055294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.949435 (E_RNA) where: Base-Base interactions energy: -440.761 where: short stacking energy: -175.023 Base-Backbone interact. energy: -0.001 local terms energy: -154.187705 where: bonds (distance) C4'-P energy: -16.946 bonds (distance) P-C4' energy: -28.456 flat angles C4'-P-C4' energy: -31.396 flat angles P-C4'-P energy: -26.716 tors. eta vs tors. theta energy: -50.674 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -586.072140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.072140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.119406 (E_RNA) where: Base-Base interactions energy: -438.763 where: short stacking energy: -169.660 Base-Backbone interact. energy: -0.003 local terms energy: -147.353485 where: bonds (distance) C4'-P energy: -24.168 bonds (distance) P-C4' energy: -22.225 flat angles C4'-P-C4' energy: -31.830 flat angles P-C4'-P energy: -20.559 tors. eta vs tors. theta energy: -48.572 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -579.228461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.228461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.721970 (E_RNA) where: Base-Base interactions energy: -419.650 where: short stacking energy: -157.935 Base-Backbone interact. energy: -0.002 local terms energy: -160.069585 where: bonds (distance) C4'-P energy: -29.055 bonds (distance) P-C4' energy: -28.814 flat angles C4'-P-C4' energy: -30.324 flat angles P-C4'-P energy: -23.713 tors. eta vs tors. theta energy: -48.164 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: 10 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -582.554023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.554023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.548780 (E_RNA) where: Base-Base interactions energy: -419.118 where: short stacking energy: -168.406 Base-Backbone interact. energy: -0.004 local terms energy: -164.427637 where: bonds (distance) C4'-P energy: -24.466 bonds (distance) P-C4' energy: -31.003 flat angles C4'-P-C4' energy: -32.936 flat angles P-C4'-P energy: -26.356 tors. eta vs tors. theta energy: -49.667 Dist. restrs. and SS energy: 0.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -572.888427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.888427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.132214 (E_RNA) where: Base-Base interactions energy: -420.649 where: short stacking energy: -160.365 Base-Backbone interact. energy: -0.001 local terms energy: -152.482258 where: bonds (distance) C4'-P energy: -27.907 bonds (distance) P-C4' energy: -27.604 flat angles C4'-P-C4' energy: -29.311 flat angles P-C4'-P energy: -22.094 tors. eta vs tors. theta energy: -45.566 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -574.599710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.599710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.971370 (E_RNA) where: Base-Base interactions energy: -419.495 where: short stacking energy: -161.164 Base-Backbone interact. energy: -0.002 local terms energy: -155.474904 where: bonds (distance) C4'-P energy: -25.716 bonds (distance) P-C4' energy: -35.229 flat angles C4'-P-C4' energy: -25.550 flat angles P-C4'-P energy: -19.150 tors. eta vs tors. theta energy: -49.829 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: 8 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -531.365689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.365689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.845700 (E_RNA) where: Base-Base interactions energy: -400.318 where: short stacking energy: -144.400 Base-Backbone interact. energy: 0.880 local terms energy: -133.897064 where: bonds (distance) C4'-P energy: -26.903 bonds (distance) P-C4' energy: -24.181 flat angles C4'-P-C4' energy: -27.648 flat angles P-C4'-P energy: -14.231 tors. eta vs tors. theta energy: -40.935 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.489 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -490.996587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.996587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.876273 (E_RNA) where: Base-Base interactions energy: -361.637 where: short stacking energy: -128.086 Base-Backbone interact. energy: 3.208 local terms energy: -135.447774 where: bonds (distance) C4'-P energy: -25.796 bonds (distance) P-C4' energy: -23.772 flat angles C4'-P-C4' energy: -25.168 flat angles P-C4'-P energy: -22.238 tors. eta vs tors. theta energy: -38.474 Dist. restrs. and SS energy: 2.880 (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: 2 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -462.294098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.294098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.952959 (E_RNA) where: Base-Base interactions energy: -350.351 where: short stacking energy: -129.532 Base-Backbone interact. energy: -0.052 local terms energy: -116.550024 where: bonds (distance) C4'-P energy: -21.722 bonds (distance) P-C4' energy: -13.870 flat angles C4'-P-C4' energy: -28.947 flat angles P-C4'-P energy: -18.413 tors. eta vs tors. theta energy: -33.598 Dist. restrs. and SS energy: 4.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -603.406341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.406341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.732555 (E_RNA) where: Base-Base interactions energy: -438.951 where: short stacking energy: -173.959 Base-Backbone interact. energy: -0.002 local terms energy: -164.779778 where: bonds (distance) C4'-P energy: -31.389 bonds (distance) P-C4' energy: -27.507 flat angles C4'-P-C4' energy: -31.486 flat angles P-C4'-P energy: -22.447 tors. eta vs tors. theta energy: -51.952 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: 2, replica: 9 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -595.915447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.915447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.237073 (E_RNA) where: Base-Base interactions energy: -434.884 where: short stacking energy: -165.785 Base-Backbone interact. energy: 0.100 local terms energy: -161.452818 where: bonds (distance) C4'-P energy: -27.987 bonds (distance) P-C4' energy: -32.020 flat angles C4'-P-C4' energy: -32.833 flat angles P-C4'-P energy: -19.326 tors. eta vs tors. theta energy: -49.286 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: 1 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -596.317513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.317513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.663662 (E_RNA) where: Base-Base interactions energy: -436.526 where: short stacking energy: -166.538 Base-Backbone interact. energy: -0.042 local terms energy: -160.096321 where: bonds (distance) C4'-P energy: -26.118 bonds (distance) P-C4' energy: -32.244 flat angles C4'-P-C4' energy: -32.140 flat angles P-C4'-P energy: -21.794 tors. eta vs tors. theta energy: -47.800 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -580.811361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.811361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.944416 (E_RNA) where: Base-Base interactions energy: -428.499 where: short stacking energy: -162.138 Base-Backbone interact. energy: -0.005 local terms energy: -152.440654 where: bonds (distance) C4'-P energy: -19.279 bonds (distance) P-C4' energy: -24.076 flat angles C4'-P-C4' energy: -34.992 flat angles P-C4'-P energy: -24.961 tors. eta vs tors. theta energy: -49.133 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -573.177745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.177745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.427643 (E_RNA) where: Base-Base interactions energy: -418.403 where: short stacking energy: -156.610 Base-Backbone interact. energy: -0.005 local terms energy: -155.020237 where: bonds (distance) C4'-P energy: -29.033 bonds (distance) P-C4' energy: -24.653 flat angles C4'-P-C4' energy: -29.048 flat angles P-C4'-P energy: -23.216 tors. eta vs tors. theta energy: -49.071 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: 6, replica: 10 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -581.942168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.942168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.211757 (E_RNA) where: Base-Base interactions energy: -429.385 where: short stacking energy: -165.079 Base-Backbone interact. energy: -0.165 local terms energy: -152.660883 where: bonds (distance) C4'-P energy: -15.656 bonds (distance) P-C4' energy: -30.741 flat angles C4'-P-C4' energy: -31.604 flat angles P-C4'-P energy: -24.377 tors. eta vs tors. theta energy: -50.284 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -566.025186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.025186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.447161 (E_RNA) where: Base-Base interactions energy: -418.283 where: short stacking energy: -164.435 Base-Backbone interact. energy: -0.001 local terms energy: -148.163836 where: bonds (distance) C4'-P energy: -24.912 bonds (distance) P-C4' energy: -25.131 flat angles C4'-P-C4' energy: -31.491 flat angles P-C4'-P energy: -19.017 tors. eta vs tors. theta energy: -47.613 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: 8, replica: 8 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -518.562649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.562649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.709985 (E_RNA) where: Base-Base interactions energy: -397.752 where: short stacking energy: -153.311 Base-Backbone interact. energy: 1.955 local terms energy: -124.285757 where: bonds (distance) C4'-P energy: -20.716 bonds (distance) P-C4' energy: -25.582 flat angles C4'-P-C4' energy: -24.924 flat angles P-C4'-P energy: -12.612 tors. eta vs tors. theta energy: -40.452 Dist. restrs. and SS energy: 1.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.373 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -476.467836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.467836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.162697 (E_RNA) where: Base-Base interactions energy: -360.457 where: short stacking energy: -140.019 Base-Backbone interact. energy: 0.337 local terms energy: -120.042517 where: bonds (distance) C4'-P energy: -25.775 bonds (distance) P-C4' energy: -21.020 flat angles C4'-P-C4' energy: -19.363 flat angles P-C4'-P energy: -20.247 tors. eta vs tors. theta energy: -33.637 Dist. restrs. and SS energy: 3.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -486.025892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.025892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.846513 (E_RNA) where: Base-Base interactions energy: -367.700 where: short stacking energy: -133.219 Base-Backbone interact. energy: 0.462 local terms energy: -120.608537 where: bonds (distance) C4'-P energy: -19.448 bonds (distance) P-C4' energy: -17.397 flat angles C4'-P-C4' energy: -28.708 flat angles P-C4'-P energy: -16.660 tors. eta vs tors. theta energy: -38.395 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: 1, replica: 5 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -603.934633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.934633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.092400 (E_RNA) where: Base-Base interactions energy: -433.204 where: short stacking energy: -166.122 Base-Backbone interact. energy: -0.000 local terms energy: -170.887862 where: bonds (distance) C4'-P energy: -28.073 bonds (distance) P-C4' energy: -33.476 flat angles C4'-P-C4' energy: -33.595 flat angles P-C4'-P energy: -24.401 tors. eta vs tors. theta energy: -51.343 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: 9 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -603.938380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.938380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.143223 (E_RNA) where: Base-Base interactions energy: -433.846 where: short stacking energy: -165.901 Base-Backbone interact. energy: -0.041 local terms energy: -170.256358 where: bonds (distance) C4'-P energy: -29.808 bonds (distance) P-C4' energy: -30.318 flat angles C4'-P-C4' energy: -34.786 flat angles P-C4'-P energy: -26.006 tors. eta vs tors. theta energy: -49.338 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: 1 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -582.498991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.498991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.978471 (E_RNA) where: Base-Base interactions energy: -432.954 where: short stacking energy: -172.114 Base-Backbone interact. energy: -0.157 local terms energy: -149.867330 where: bonds (distance) C4'-P energy: -25.254 bonds (distance) P-C4' energy: -29.334 flat angles C4'-P-C4' energy: -24.243 flat angles P-C4'-P energy: -24.119 tors. eta vs tors. theta energy: -46.918 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: 4, replica: 6 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -582.970152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.970152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.338851 (E_RNA) where: Base-Base interactions energy: -426.619 where: short stacking energy: -160.823 Base-Backbone interact. energy: -0.001 local terms energy: -157.842690 where: bonds (distance) C4'-P energy: -25.714 bonds (distance) P-C4' energy: -27.045 flat angles C4'-P-C4' energy: -33.563 flat angles P-C4'-P energy: -21.949 tors. eta vs tors. theta energy: -49.573 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.124 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -584.245135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.245135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.733990 (E_RNA) where: Base-Base interactions energy: -430.735 where: short stacking energy: -169.520 Base-Backbone interact. energy: -0.004 local terms energy: -153.994316 where: bonds (distance) C4'-P energy: -20.482 bonds (distance) P-C4' energy: -32.112 flat angles C4'-P-C4' energy: -28.931 flat angles P-C4'-P energy: -21.834 tors. eta vs tors. theta energy: -50.635 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -574.350818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.350818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.632856 (E_RNA) where: Base-Base interactions energy: -433.251 where: short stacking energy: -172.035 Base-Backbone interact. energy: 0.737 local terms energy: -142.119081 where: bonds (distance) C4'-P energy: -17.431 bonds (distance) P-C4' energy: -27.383 flat angles C4'-P-C4' energy: -28.615 flat angles P-C4'-P energy: -17.896 tors. eta vs tors. theta energy: -50.793 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: 7, replica: 10 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -564.410617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.410617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.013806 (E_RNA) where: Base-Base interactions energy: -415.056 where: short stacking energy: -166.013 Base-Backbone interact. energy: -0.030 local terms energy: -149.928026 where: bonds (distance) C4'-P energy: -25.651 bonds (distance) P-C4' energy: -23.988 flat angles C4'-P-C4' energy: -30.081 flat angles P-C4'-P energy: -22.743 tors. eta vs tors. theta energy: -47.465 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -526.434293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.434293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.634874 (E_RNA) where: Base-Base interactions energy: -401.008 where: short stacking energy: -146.391 Base-Backbone interact. energy: 0.152 local terms energy: -126.010559 where: bonds (distance) C4'-P energy: -21.847 bonds (distance) P-C4' energy: -17.007 flat angles C4'-P-C4' energy: -26.598 flat angles P-C4'-P energy: -19.134 tors. eta vs tors. theta energy: -41.424 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -485.790589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.790589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.993063 (E_RNA) where: Base-Base interactions energy: -361.871 where: short stacking energy: -120.238 Base-Backbone interact. energy: -0.436 local terms energy: -125.686293 where: bonds (distance) C4'-P energy: -22.919 bonds (distance) P-C4' energy: -27.747 flat angles C4'-P-C4' energy: -26.560 flat angles P-C4'-P energy: -14.978 tors. eta vs tors. theta energy: -33.482 Dist. restrs. and SS energy: 2.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -482.531626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.531626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.679197 (E_RNA) where: Base-Base interactions energy: -352.305 where: short stacking energy: -127.698 Base-Backbone interact. energy: 0.197 local terms energy: -131.571050 where: bonds (distance) C4'-P energy: -26.007 bonds (distance) P-C4' energy: -20.038 flat angles C4'-P-C4' energy: -26.664 flat angles P-C4'-P energy: -22.300 tors. eta vs tors. theta energy: -36.562 Dist. restrs. and SS energy: 1.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -603.447538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.447538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.743689 (E_RNA) where: Base-Base interactions energy: -437.929 where: short stacking energy: -169.222 Base-Backbone interact. energy: -0.001 local terms energy: -165.812932 where: bonds (distance) C4'-P energy: -30.233 bonds (distance) P-C4' energy: -25.515 flat angles C4'-P-C4' energy: -34.962 flat angles P-C4'-P energy: -27.028 tors. eta vs tors. theta energy: -48.075 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: 358 Temperature: 0.950000 Total energy: -606.618593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.618593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.753288 (E_RNA) where: Base-Base interactions energy: -444.937 where: short stacking energy: -171.413 Base-Backbone interact. energy: -0.000 local terms energy: -161.815823 where: bonds (distance) C4'-P energy: -27.834 bonds (distance) P-C4' energy: -29.174 flat angles C4'-P-C4' energy: -29.201 flat angles P-C4'-P energy: -24.007 tors. eta vs tors. theta energy: -51.599 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: 1 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -588.107793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.107793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.891163 (E_RNA) where: Base-Base interactions energy: -433.524 where: short stacking energy: -173.454 Base-Backbone interact. energy: -0.577 local terms energy: -154.790760 where: bonds (distance) C4'-P energy: -20.059 bonds (distance) P-C4' energy: -27.459 flat angles C4'-P-C4' energy: -30.546 flat angles P-C4'-P energy: -25.560 tors. eta vs tors. theta energy: -51.166 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: 4, replica: 6 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -594.164088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.164088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.683845 (E_RNA) where: Base-Base interactions energy: -430.978 where: short stacking energy: -171.261 Base-Backbone interact. energy: -0.044 local terms energy: -163.683844 where: bonds (distance) C4'-P energy: -25.196 bonds (distance) P-C4' energy: -28.965 flat angles C4'-P-C4' energy: -33.323 flat angles P-C4'-P energy: -26.344 tors. eta vs tors. theta energy: -49.856 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -588.877411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.877411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.242179 (E_RNA) where: Base-Base interactions energy: -426.274 where: short stacking energy: -162.890 Base-Backbone interact. energy: -0.001 local terms energy: -162.967646 where: bonds (distance) C4'-P energy: -27.857 bonds (distance) P-C4' energy: -30.571 flat angles C4'-P-C4' energy: -31.042 flat angles P-C4'-P energy: -23.127 tors. eta vs tors. theta energy: -50.371 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: 4 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -573.109771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.109771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.403957 (E_RNA) where: Base-Base interactions energy: -418.812 where: short stacking energy: -164.045 Base-Backbone interact. energy: -0.767 local terms energy: -154.084151 where: bonds (distance) C4'-P energy: -24.675 bonds (distance) P-C4' energy: -26.812 flat angles C4'-P-C4' energy: -30.716 flat angles P-C4'-P energy: -21.813 tors. eta vs tors. theta energy: -50.069 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.259 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -574.446693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.446693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.634383 (E_RNA) where: Base-Base interactions energy: -424.262 where: short stacking energy: -161.505 Base-Backbone interact. energy: -0.281 local terms energy: -150.091246 where: bonds (distance) C4'-P energy: -22.510 bonds (distance) P-C4' energy: -23.283 flat angles C4'-P-C4' energy: -30.964 flat angles P-C4'-P energy: -22.413 tors. eta vs tors. theta energy: -50.921 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: 8 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -536.097209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.097209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.456667 (E_RNA) where: Base-Base interactions energy: -404.539 where: short stacking energy: -154.007 Base-Backbone interact. energy: 5.494 local terms energy: -143.074150 where: bonds (distance) C4'-P energy: -21.514 bonds (distance) P-C4' energy: -31.059 flat angles C4'-P-C4' energy: -25.819 flat angles P-C4'-P energy: -23.216 tors. eta vs tors. theta energy: -41.466 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.662 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -489.123516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.123516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.140385 (E_RNA) where: Base-Base interactions energy: -368.792 where: short stacking energy: -136.902 Base-Backbone interact. energy: 1.518 local terms energy: -125.865988 where: bonds (distance) C4'-P energy: -17.252 bonds (distance) P-C4' energy: -21.928 flat angles C4'-P-C4' energy: -25.121 flat angles P-C4'-P energy: -23.341 tors. eta vs tors. theta energy: -38.225 Dist. restrs. and SS energy: 4.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -473.717355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.717355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.786706 (E_RNA) where: Base-Base interactions energy: -345.511 where: short stacking energy: -126.566 Base-Backbone interact. energy: -0.104 local terms energy: -131.171483 where: bonds (distance) C4'-P energy: -24.454 bonds (distance) P-C4' energy: -29.876 flat angles C4'-P-C4' energy: -22.117 flat angles P-C4'-P energy: -18.672 tors. eta vs tors. theta energy: -36.052 Dist. restrs. and SS energy: 3.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -607.964676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.964676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.178296 (E_RNA) where: Base-Base interactions energy: -445.821 where: short stacking energy: -173.114 Base-Backbone interact. energy: -0.000 local terms energy: -162.356637 where: bonds (distance) C4'-P energy: -26.614 bonds (distance) P-C4' energy: -28.487 flat angles C4'-P-C4' energy: -33.595 flat angles P-C4'-P energy: -23.924 tors. eta vs tors. theta energy: -49.736 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -603.816310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.816310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.946507 (E_RNA) where: Base-Base interactions energy: -441.135 where: short stacking energy: -172.268 Base-Backbone interact. energy: -0.982 local terms energy: -161.829539 where: bonds (distance) C4'-P energy: -28.147 bonds (distance) P-C4' energy: -27.168 flat angles C4'-P-C4' energy: -29.966 flat angles P-C4'-P energy: -26.059 tors. eta vs tors. theta energy: -50.489 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -597.469167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.469167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.762820 (E_RNA) where: Base-Base interactions energy: -433.639 where: short stacking energy: -168.468 Base-Backbone interact. energy: -0.002 local terms energy: -164.122610 where: bonds (distance) C4'-P energy: -24.426 bonds (distance) P-C4' energy: -29.998 flat angles C4'-P-C4' energy: -34.328 flat angles P-C4'-P energy: -26.035 tors. eta vs tors. theta energy: -49.335 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: 4, replica: 7 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -593.165390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.165390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.453913 (E_RNA) where: Base-Base interactions energy: -431.130 where: short stacking energy: -170.708 Base-Backbone interact. energy: -0.044 local terms energy: -162.280364 where: bonds (distance) C4'-P energy: -26.784 bonds (distance) P-C4' energy: -28.230 flat angles C4'-P-C4' energy: -34.809 flat angles P-C4'-P energy: -22.242 tors. eta vs tors. theta energy: -50.215 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: 359 Temperature: 1.100000 Total energy: -593.409688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.409688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.679276 (E_RNA) where: Base-Base interactions energy: -438.654 where: short stacking energy: -167.883 Base-Backbone interact. energy: -0.083 local terms energy: -155.108134 where: bonds (distance) C4'-P energy: -24.108 bonds (distance) P-C4' energy: -26.741 flat angles C4'-P-C4' energy: -31.384 flat angles P-C4'-P energy: -21.653 tors. eta vs tors. theta energy: -51.221 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -566.355820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.355820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.651244 (E_RNA) where: Base-Base interactions energy: -430.084 where: short stacking energy: -164.761 Base-Backbone interact. energy: -0.004 local terms energy: -136.563596 where: bonds (distance) C4'-P energy: -23.481 bonds (distance) P-C4' energy: -16.334 flat angles C4'-P-C4' energy: -22.172 flat angles P-C4'-P energy: -27.482 tors. eta vs tors. theta energy: -47.095 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -568.034500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.034500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.217838 (E_RNA) where: Base-Base interactions energy: -419.371 where: short stacking energy: -153.637 Base-Backbone interact. energy: -0.004 local terms energy: -149.274723 where: bonds (distance) C4'-P energy: -23.920 bonds (distance) P-C4' energy: -24.518 flat angles C4'-P-C4' energy: -29.747 flat angles P-C4'-P energy: -25.981 tors. eta vs tors. theta energy: -45.109 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.433 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -525.964195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.964195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.007492 (E_RNA) where: Base-Base interactions energy: -398.419 where: short stacking energy: -144.530 Base-Backbone interact. energy: 4.976 local terms energy: -134.686117 where: bonds (distance) C4'-P energy: -24.149 bonds (distance) P-C4' energy: -22.550 flat angles C4'-P-C4' energy: -28.394 flat angles P-C4'-P energy: -19.927 tors. eta vs tors. theta energy: -39.667 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.121 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -484.413819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.413819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.592161 (E_RNA) where: Base-Base interactions energy: -375.091 where: short stacking energy: -137.065 Base-Backbone interact. energy: 1.220 local terms energy: -111.721512 where: bonds (distance) C4'-P energy: -15.061 bonds (distance) P-C4' energy: -19.194 flat angles C4'-P-C4' energy: -26.039 flat angles P-C4'-P energy: -14.375 tors. eta vs tors. theta energy: -37.052 Dist. restrs. and SS energy: 1.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -462.116068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.116068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.986509 (E_RNA) where: Base-Base interactions energy: -345.582 where: short stacking energy: -126.378 Base-Backbone interact. energy: 4.128 local terms energy: -127.532701 where: bonds (distance) C4'-P energy: -23.799 bonds (distance) P-C4' energy: -30.610 flat angles C4'-P-C4' energy: -27.996 flat angles P-C4'-P energy: -12.801 tors. eta vs tors. theta energy: -32.326 Dist. restrs. and SS energy: 6.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -606.440213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.440213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.473031 (E_RNA) where: Base-Base interactions energy: -438.425 where: short stacking energy: -169.760 Base-Backbone interact. energy: -0.005 local terms energy: -168.042850 where: bonds (distance) C4'-P energy: -29.635 bonds (distance) P-C4' energy: -31.094 flat angles C4'-P-C4' energy: -31.072 flat angles P-C4'-P energy: -27.182 tors. eta vs tors. theta energy: -49.059 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: 1 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -602.942103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.942103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.168411 (E_RNA) where: Base-Base interactions energy: -437.107 where: short stacking energy: -168.009 Base-Backbone interact. energy: -0.003 local terms energy: -166.058469 where: bonds (distance) C4'-P energy: -26.517 bonds (distance) P-C4' energy: -30.443 flat angles C4'-P-C4' energy: -34.672 flat angles P-C4'-P energy: -22.972 tors. eta vs tors. theta energy: -51.454 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: 360 Temperature: 1.000000 Total energy: -605.901170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.901170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.090054 (E_RNA) where: Base-Base interactions energy: -446.396 where: short stacking energy: -168.633 Base-Backbone interact. energy: -0.001 local terms energy: -159.693150 where: bonds (distance) C4'-P energy: -27.947 bonds (distance) P-C4' energy: -26.541 flat angles C4'-P-C4' energy: -31.999 flat angles P-C4'-P energy: -23.627 tors. eta vs tors. theta energy: -49.580 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: 7 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -580.515746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.515746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.380969 (E_RNA) where: Base-Base interactions energy: -425.895 where: short stacking energy: -165.718 Base-Backbone interact. energy: -0.000 local terms energy: -155.486173 where: bonds (distance) C4'-P energy: -22.818 bonds (distance) P-C4' energy: -28.359 flat angles C4'-P-C4' energy: -31.267 flat angles P-C4'-P energy: -24.891 tors. eta vs tors. theta energy: -48.151 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -571.128997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.128997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.301205 (E_RNA) where: Base-Base interactions energy: -415.700 where: short stacking energy: -164.284 Base-Backbone interact. energy: -0.160 local terms energy: -155.440940 where: bonds (distance) C4'-P energy: -27.825 bonds (distance) P-C4' energy: -22.487 flat angles C4'-P-C4' energy: -33.323 flat angles P-C4'-P energy: -21.912 tors. eta vs tors. theta energy: -49.894 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: 6 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -582.258019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.258019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.645984 (E_RNA) where: Base-Base interactions energy: -426.273 where: short stacking energy: -165.059 Base-Backbone interact. energy: -0.002 local terms energy: -156.896479 where: bonds (distance) C4'-P energy: -25.134 bonds (distance) P-C4' energy: -28.667 flat angles C4'-P-C4' energy: -30.225 flat angles P-C4'-P energy: -23.545 tors. eta vs tors. theta energy: -49.325 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.526 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -531.149832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.149832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.770953 (E_RNA) where: Base-Base interactions energy: -406.802 where: short stacking energy: -155.744 Base-Backbone interact. energy: -0.031 local terms energy: -129.386883 where: bonds (distance) C4'-P energy: -16.751 bonds (distance) P-C4' energy: -18.523 flat angles C4'-P-C4' energy: -30.002 flat angles P-C4'-P energy: -22.709 tors. eta vs tors. theta energy: -41.402 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.449 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -573.531354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.531354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.045922 (E_RNA) where: Base-Base interactions energy: -419.363 where: short stacking energy: -159.482 Base-Backbone interact. energy: -0.001 local terms energy: -154.681770 where: bonds (distance) C4'-P energy: -32.702 bonds (distance) P-C4' energy: -22.307 flat angles C4'-P-C4' energy: -30.379 flat angles P-C4'-P energy: -21.775 tors. eta vs tors. theta energy: -47.519 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: 9, replica: 3 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -489.835001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.835001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.288718 (E_RNA) where: Base-Base interactions energy: -358.269 where: short stacking energy: -129.968 Base-Backbone interact. energy: 1.928 local terms energy: -134.947628 where: bonds (distance) C4'-P energy: -21.214 bonds (distance) P-C4' energy: -27.191 flat angles C4'-P-C4' energy: -25.007 flat angles P-C4'-P energy: -23.015 tors. eta vs tors. theta energy: -38.522 Dist. restrs. and SS energy: 1.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -478.105348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.105348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.161876 (E_RNA) where: Base-Base interactions energy: -364.033 where: short stacking energy: -138.239 Base-Backbone interact. energy: 0.696 local terms energy: -115.825006 where: bonds (distance) C4'-P energy: -18.075 bonds (distance) P-C4' energy: -24.021 flat angles C4'-P-C4' energy: -25.158 flat angles P-C4'-P energy: -13.816 tors. eta vs tors. theta energy: -34.755 Dist. restrs. and SS energy: 1.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -607.350906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.350906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.392444 (E_RNA) where: Base-Base interactions energy: -440.787 where: short stacking energy: -173.615 Base-Backbone interact. energy: -0.001 local terms energy: -166.604094 where: bonds (distance) C4'-P energy: -25.620 bonds (distance) P-C4' energy: -29.986 flat angles C4'-P-C4' energy: -33.852 flat angles P-C4'-P energy: -27.020 tors. eta vs tors. theta energy: -50.126 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: 1 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -596.625565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.625565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.815969 (E_RNA) where: Base-Base interactions energy: -441.875 where: short stacking energy: -172.313 Base-Backbone interact. energy: -0.045 local terms energy: -154.895557 where: bonds (distance) C4'-P energy: -22.300 bonds (distance) P-C4' energy: -27.044 flat angles C4'-P-C4' energy: -31.072 flat angles P-C4'-P energy: -25.967 tors. eta vs tors. theta energy: -48.514 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -599.093075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.093075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.460279 (E_RNA) where: Base-Base interactions energy: -427.650 where: short stacking energy: -161.161 Base-Backbone interact. energy: -0.000 local terms energy: -172.015862 where: bonds (distance) C4'-P energy: -27.849 bonds (distance) P-C4' energy: -31.713 flat angles C4'-P-C4' energy: -33.979 flat angles P-C4'-P energy: -28.448 tors. eta vs tors. theta energy: -50.027 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -583.238475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.238475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.509378 (E_RNA) where: Base-Base interactions energy: -427.193 where: short stacking energy: -169.281 Base-Backbone interact. energy: -0.241 local terms energy: -156.074858 where: bonds (distance) C4'-P energy: -29.838 bonds (distance) P-C4' energy: -32.043 flat angles C4'-P-C4' energy: -27.159 flat angles P-C4'-P energy: -20.875 tors. eta vs tors. theta energy: -46.161 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: 7 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -578.231161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.231161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.395658 (E_RNA) where: Base-Base interactions energy: -423.902 where: short stacking energy: -162.613 Base-Backbone interact. energy: -0.022 local terms energy: -154.472041 where: bonds (distance) C4'-P energy: -27.036 bonds (distance) P-C4' energy: -25.503 flat angles C4'-P-C4' energy: -30.816 flat angles P-C4'-P energy: -22.172 tors. eta vs tors. theta energy: -48.945 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: 6 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -572.913006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.913006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.751199 (E_RNA) where: Base-Base interactions energy: -427.523 where: short stacking energy: -166.987 Base-Backbone interact. energy: -0.008 local terms energy: -147.571161 where: bonds (distance) C4'-P energy: -24.570 bonds (distance) P-C4' energy: -22.923 flat angles C4'-P-C4' energy: -25.006 flat angles P-C4'-P energy: -26.487 tors. eta vs tors. theta energy: -48.586 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.351 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -527.900795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.900795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.499552 (E_RNA) where: Base-Base interactions energy: -396.152 where: short stacking energy: -149.641 Base-Backbone interact. energy: 0.184 local terms energy: -133.531147 where: bonds (distance) C4'-P energy: -22.648 bonds (distance) P-C4' energy: -22.899 flat angles C4'-P-C4' energy: -30.720 flat angles P-C4'-P energy: -16.947 tors. eta vs tors. theta energy: -40.316 Dist. restrs. and SS energy: 1.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -573.657264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.657264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.081592 (E_RNA) where: Base-Base interactions energy: -416.858 where: short stacking energy: -161.175 Base-Backbone interact. energy: -0.291 local terms energy: -156.932162 where: bonds (distance) C4'-P energy: -25.393 bonds (distance) P-C4' energy: -28.282 flat angles C4'-P-C4' energy: -31.681 flat angles P-C4'-P energy: -23.196 tors. eta vs tors. theta energy: -48.380 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: 9, replica: 3 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -492.902036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.902036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.400738 (E_RNA) where: Base-Base interactions energy: -372.310 where: short stacking energy: -130.939 Base-Backbone interact. energy: 4.203 local terms energy: -125.293262 where: bonds (distance) C4'-P energy: -15.342 bonds (distance) P-C4' energy: -26.593 flat angles C4'-P-C4' energy: -21.057 flat angles P-C4'-P energy: -24.657 tors. eta vs tors. theta energy: -37.644 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -508.437790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.437790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.936006 (E_RNA) where: Base-Base interactions energy: -389.683 where: short stacking energy: -140.363 Base-Backbone interact. energy: -0.111 local terms energy: -119.142060 where: bonds (distance) C4'-P energy: -21.935 bonds (distance) P-C4' energy: -22.395 flat angles C4'-P-C4' energy: -27.981 flat angles P-C4'-P energy: -6.059 tors. eta vs tors. theta energy: -40.771 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: 362 Temperature: 0.900000 Total energy: -595.507119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.507119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.743950 (E_RNA) where: Base-Base interactions energy: -437.153 where: short stacking energy: -168.052 Base-Backbone interact. energy: -0.001 local terms energy: -158.589853 where: bonds (distance) C4'-P energy: -22.678 bonds (distance) P-C4' energy: -28.929 flat angles C4'-P-C4' energy: -33.168 flat angles P-C4'-P energy: -24.247 tors. eta vs tors. theta energy: -49.568 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: 362 Temperature: 0.950000 Total energy: -608.025293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.025293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.413455 (E_RNA) where: Base-Base interactions energy: -443.129 where: short stacking energy: -173.042 Base-Backbone interact. energy: -0.042 local terms energy: -165.266977 where: bonds (distance) C4'-P energy: -28.238 bonds (distance) P-C4' energy: -29.562 flat angles C4'-P-C4' energy: -34.400 flat angles P-C4'-P energy: -23.137 tors. eta vs tors. theta energy: -49.930 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -585.220369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.220369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.702469 (E_RNA) where: Base-Base interactions energy: -431.044 where: short stacking energy: -168.733 Base-Backbone interact. energy: -0.002 local terms energy: -154.656254 where: bonds (distance) C4'-P energy: -30.941 bonds (distance) P-C4' energy: -22.627 flat angles C4'-P-C4' energy: -34.214 flat angles P-C4'-P energy: -16.906 tors. eta vs tors. theta energy: -49.969 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -586.457324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.457324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.826891 (E_RNA) where: Base-Base interactions energy: -428.827 where: short stacking energy: -173.291 Base-Backbone interact. energy: -0.002 local terms energy: -157.997717 where: bonds (distance) C4'-P energy: -26.927 bonds (distance) P-C4' energy: -27.037 flat angles C4'-P-C4' energy: -32.729 flat angles P-C4'-P energy: -20.917 tors. eta vs tors. theta energy: -50.388 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: 362 Temperature: 1.100000 Total energy: -576.943921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.943921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.212224 (E_RNA) where: Base-Base interactions energy: -430.134 where: short stacking energy: -169.107 Base-Backbone interact. energy: -0.002 local terms energy: -149.573300 where: bonds (distance) C4'-P energy: -23.259 bonds (distance) P-C4' energy: -23.663 flat angles C4'-P-C4' energy: -29.825 flat angles P-C4'-P energy: -22.445 tors. eta vs tors. theta energy: -50.383 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.497 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -566.086136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.086136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.304420 (E_RNA) where: Base-Base interactions energy: -428.899 where: short stacking energy: -165.300 Base-Backbone interact. energy: -0.124 local terms energy: -137.281420 where: bonds (distance) C4'-P energy: -24.749 bonds (distance) P-C4' energy: -18.954 flat angles C4'-P-C4' energy: -27.874 flat angles P-C4'-P energy: -19.898 tors. eta vs tors. theta energy: -45.805 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -571.645427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.645427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.231868 (E_RNA) where: Base-Base interactions energy: -419.690 where: short stacking energy: -164.972 Base-Backbone interact. energy: -0.630 local terms energy: -151.911560 where: bonds (distance) C4'-P energy: -18.162 bonds (distance) P-C4' energy: -26.469 flat angles C4'-P-C4' energy: -32.357 flat angles P-C4'-P energy: -23.330 tors. eta vs tors. theta energy: -51.593 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: 362 Temperature: 1.250000 Total energy: -511.926907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.926907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.855828 (E_RNA) where: Base-Base interactions energy: -382.001 where: short stacking energy: -145.754 Base-Backbone interact. energy: -0.389 local terms energy: -133.109308 where: bonds (distance) C4'-P energy: -28.170 bonds (distance) P-C4' energy: -18.871 flat angles C4'-P-C4' energy: -23.663 flat angles P-C4'-P energy: -21.946 tors. eta vs tors. theta energy: -40.459 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.643 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -495.563132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.563132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.635430 (E_RNA) where: Base-Base interactions energy: -369.433 where: short stacking energy: -135.383 Base-Backbone interact. energy: 0.091 local terms energy: -128.665448 where: bonds (distance) C4'-P energy: -24.019 bonds (distance) P-C4' energy: -23.668 flat angles C4'-P-C4' energy: -21.968 flat angles P-C4'-P energy: -22.382 tors. eta vs tors. theta energy: -36.629 Dist. restrs. and SS energy: 2.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.372 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -471.123974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.123974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.900835 (E_RNA) where: Base-Base interactions energy: -350.416 where: short stacking energy: -121.603 Base-Backbone interact. energy: -0.675 local terms energy: -124.809938 where: bonds (distance) C4'-P energy: -20.272 bonds (distance) P-C4' energy: -19.881 flat angles C4'-P-C4' energy: -25.888 flat angles P-C4'-P energy: -18.671 tors. eta vs tors. theta energy: -40.097 Dist. restrs. and SS energy: 4.777 (S_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: -601.706153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.706153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.421517 (E_RNA) where: Base-Base interactions energy: -438.597 where: short stacking energy: -170.059 Base-Backbone interact. energy: -0.000 local terms energy: -163.824481 where: bonds (distance) C4'-P energy: -23.344 bonds (distance) P-C4' energy: -34.203 flat angles C4'-P-C4' energy: -33.808 flat angles P-C4'-P energy: -23.785 tors. eta vs tors. theta energy: -48.685 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: 2, replica: 9 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -603.728223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.728223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.942639 (E_RNA) where: Base-Base interactions energy: -438.037 where: short stacking energy: -167.631 Base-Backbone interact. energy: -0.004 local terms energy: -165.936127 where: bonds (distance) C4'-P energy: -29.031 bonds (distance) P-C4' energy: -28.088 flat angles C4'-P-C4' energy: -30.742 flat angles P-C4'-P energy: -27.261 tors. eta vs tors. theta energy: -50.814 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -592.128409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.128409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.247746 (E_RNA) where: Base-Base interactions energy: -430.127 where: short stacking energy: -162.743 Base-Backbone interact. energy: -0.002 local terms energy: -162.118450 where: bonds (distance) C4'-P energy: -28.767 bonds (distance) P-C4' energy: -27.030 flat angles C4'-P-C4' energy: -31.960 flat angles P-C4'-P energy: -26.132 tors. eta vs tors. theta energy: -48.229 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: 5 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -602.863641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.863641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.926955 (E_RNA) where: Base-Base interactions energy: -439.211 where: short stacking energy: -169.359 Base-Backbone interact. energy: -0.212 local terms energy: -163.504194 where: bonds (distance) C4'-P energy: -28.428 bonds (distance) P-C4' energy: -33.100 flat angles C4'-P-C4' energy: -29.611 flat angles P-C4'-P energy: -23.313 tors. eta vs tors. theta energy: -49.051 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: 5, replica: 6 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -578.470490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.470490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.985012 (E_RNA) where: Base-Base interactions energy: -429.995 where: short stacking energy: -165.182 Base-Backbone interact. energy: -0.001 local terms energy: -150.419059 where: bonds (distance) C4'-P energy: -22.472 bonds (distance) P-C4' energy: -27.102 flat angles C4'-P-C4' energy: -30.413 flat angles P-C4'-P energy: -21.314 tors. eta vs tors. theta energy: -49.117 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.430 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -571.793438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.793438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.968674 (E_RNA) where: Base-Base interactions energy: -421.028 where: short stacking energy: -161.881 Base-Backbone interact. energy: -0.041 local terms energy: -150.898880 where: bonds (distance) C4'-P energy: -22.319 bonds (distance) P-C4' energy: -27.679 flat angles C4'-P-C4' energy: -30.179 flat angles P-C4'-P energy: -23.135 tors. eta vs tors. theta energy: -47.587 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: 7 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -557.375539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.375539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.946450 (E_RNA) where: Base-Base interactions energy: -402.714 where: short stacking energy: -153.558 Base-Backbone interact. energy: -0.054 local terms energy: -155.178870 where: bonds (distance) C4'-P energy: -30.392 bonds (distance) P-C4' energy: -25.527 flat angles C4'-P-C4' energy: -29.033 flat angles P-C4'-P energy: -20.873 tors. eta vs tors. theta energy: -49.354 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: 8 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -542.295999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.295999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.599516 (E_RNA) where: Base-Base interactions energy: -407.031 where: short stacking energy: -151.657 Base-Backbone interact. energy: 4.496 local terms energy: -140.064316 where: bonds (distance) C4'-P energy: -19.159 bonds (distance) P-C4' energy: -22.328 flat angles C4'-P-C4' energy: -34.142 flat angles P-C4'-P energy: -24.267 tors. eta vs tors. theta energy: -40.168 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: 2 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -515.340011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.340011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.586909 (E_RNA) where: Base-Base interactions energy: -382.299 where: short stacking energy: -140.482 Base-Backbone interact. energy: 1.131 local terms energy: -134.432873 where: bonds (distance) C4'-P energy: -18.092 bonds (distance) P-C4' energy: -23.407 flat angles C4'-P-C4' energy: -31.379 flat angles P-C4'-P energy: -22.355 tors. eta vs tors. theta energy: -39.200 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -461.486808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.486808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.343482 (E_RNA) where: Base-Base interactions energy: -355.032 where: short stacking energy: -124.354 Base-Backbone interact. energy: 0.875 local terms energy: -108.186272 where: bonds (distance) C4'-P energy: -10.124 bonds (distance) P-C4' energy: -19.949 flat angles C4'-P-C4' energy: -18.756 flat angles P-C4'-P energy: -22.598 tors. eta vs tors. theta energy: -36.759 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -607.597499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.597499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.699999 (E_RNA) where: Base-Base interactions energy: -440.965 where: short stacking energy: -170.200 Base-Backbone interact. energy: -0.123 local terms energy: -167.097155 where: bonds (distance) C4'-P energy: -31.089 bonds (distance) P-C4' energy: -29.597 flat angles C4'-P-C4' energy: -33.620 flat angles P-C4'-P energy: -23.908 tors. eta vs tors. theta energy: -48.884 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.485 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -595.220990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.220990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.576657 (E_RNA) where: Base-Base interactions energy: -428.024 where: short stacking energy: -167.400 Base-Backbone interact. energy: -0.000 local terms energy: -167.552871 where: bonds (distance) C4'-P energy: -25.828 bonds (distance) P-C4' energy: -31.656 flat angles C4'-P-C4' energy: -33.177 flat angles P-C4'-P energy: -25.459 tors. eta vs tors. theta energy: -51.434 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -590.303362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.303362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.698048 (E_RNA) where: Base-Base interactions energy: -427.754 where: short stacking energy: -163.536 Base-Backbone interact. energy: -0.005 local terms energy: -162.938881 where: bonds (distance) C4'-P energy: -30.499 bonds (distance) P-C4' energy: -26.964 flat angles C4'-P-C4' energy: -34.362 flat angles P-C4'-P energy: -21.508 tors. eta vs tors. theta energy: -49.605 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -585.514732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.514732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.715442 (E_RNA) where: Base-Base interactions energy: -434.284 where: short stacking energy: -163.970 Base-Backbone interact. energy: -0.126 local terms energy: -151.305191 where: bonds (distance) C4'-P energy: -22.365 bonds (distance) P-C4' energy: -22.232 flat angles C4'-P-C4' energy: -33.069 flat angles P-C4'-P energy: -24.749 tors. eta vs tors. theta energy: -48.891 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: 5, replica: 6 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -579.269601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.269601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.530008 (E_RNA) where: Base-Base interactions energy: -416.739 where: short stacking energy: -157.099 Base-Backbone interact. energy: -0.006 local terms energy: -162.912004 where: bonds (distance) C4'-P energy: -29.556 bonds (distance) P-C4' energy: -31.972 flat angles C4'-P-C4' energy: -28.767 flat angles P-C4'-P energy: -22.885 tors. eta vs tors. theta energy: -49.732 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -572.620960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.620960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.858021 (E_RNA) where: Base-Base interactions energy: -424.090 where: short stacking energy: -159.990 Base-Backbone interact. energy: -0.004 local terms energy: -148.764654 where: bonds (distance) C4'-P energy: -22.505 bonds (distance) P-C4' energy: -23.140 flat angles C4'-P-C4' energy: -30.292 flat angles P-C4'-P energy: -23.982 tors. eta vs tors. theta energy: -48.846 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: 8 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -535.079528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.079528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.604271 (E_RNA) where: Base-Base interactions energy: -402.320 where: short stacking energy: -149.089 Base-Backbone interact. energy: 1.548 local terms energy: -134.853880 where: bonds (distance) C4'-P energy: -25.744 bonds (distance) P-C4' energy: -17.386 flat angles C4'-P-C4' energy: -30.168 flat angles P-C4'-P energy: -20.244 tors. eta vs tors. theta energy: -41.311 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -552.021177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.021177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.032045 (E_RNA) where: Base-Base interactions energy: -405.711 where: short stacking energy: -152.296 Base-Backbone interact. energy: -0.165 local terms energy: -147.155796 where: bonds (distance) C4'-P energy: -22.604 bonds (distance) P-C4' energy: -23.026 flat angles C4'-P-C4' energy: -30.678 flat angles P-C4'-P energy: -22.985 tors. eta vs tors. theta energy: -47.863 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: 9, replica: 3 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -459.939219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.939219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.253590 (E_RNA) where: Base-Base interactions energy: -344.546 where: short stacking energy: -116.279 Base-Backbone interact. energy: 2.077 local terms energy: -118.784686 where: bonds (distance) C4'-P energy: -23.651 bonds (distance) P-C4' energy: -23.942 flat angles C4'-P-C4' energy: -22.100 flat angles P-C4'-P energy: -15.815 tors. eta vs tors. theta energy: -33.277 Dist. restrs. and SS energy: 1.314 (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: 2 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -492.465507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.465507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.527078 (E_RNA) where: Base-Base interactions energy: -359.462 where: short stacking energy: -130.789 Base-Backbone interact. energy: 1.537 local terms energy: -137.601292 where: bonds (distance) C4'-P energy: -18.253 bonds (distance) P-C4' energy: -26.215 flat angles C4'-P-C4' energy: -29.547 flat angles P-C4'-P energy: -24.292 tors. eta vs tors. theta energy: -39.294 Dist. restrs. and SS energy: 3.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -600.310925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.310925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.616982 (E_RNA) where: Base-Base interactions energy: -443.922 where: short stacking energy: -170.435 Base-Backbone interact. energy: -0.001 local terms energy: -156.693682 where: bonds (distance) C4'-P energy: -25.229 bonds (distance) P-C4' energy: -27.649 flat angles C4'-P-C4' energy: -30.829 flat angles P-C4'-P energy: -23.886 tors. eta vs tors. theta energy: -49.102 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: 2, replica: 1 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -595.832623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.832623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.908630 (E_RNA) where: Base-Base interactions energy: -439.981 where: short stacking energy: -168.233 Base-Backbone interact. energy: -0.007 local terms energy: -155.920836 where: bonds (distance) C4'-P energy: -26.659 bonds (distance) P-C4' energy: -26.261 flat angles C4'-P-C4' energy: -25.037 flat angles P-C4'-P energy: -28.228 tors. eta vs tors. theta energy: -49.736 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -588.682582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.682582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.947837 (E_RNA) where: Base-Base interactions energy: -425.837 where: short stacking energy: -161.347 Base-Backbone interact. energy: -0.028 local terms energy: -163.083014 where: bonds (distance) C4'-P energy: -28.156 bonds (distance) P-C4' energy: -29.114 flat angles C4'-P-C4' energy: -32.355 flat angles P-C4'-P energy: -24.545 tors. eta vs tors. theta energy: -48.914 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: 10 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -594.571720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.571720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.851377 (E_RNA) where: Base-Base interactions energy: -436.750 where: short stacking energy: -172.939 Base-Backbone interact. energy: -0.000 local terms energy: -158.100863 where: bonds (distance) C4'-P energy: -22.065 bonds (distance) P-C4' energy: -27.060 flat angles C4'-P-C4' energy: -34.007 flat angles P-C4'-P energy: -26.479 tors. eta vs tors. theta energy: -48.490 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -582.317096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.317096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.932021 (E_RNA) where: Base-Base interactions energy: -422.819 where: short stacking energy: -162.572 Base-Backbone interact. energy: -0.001 local terms energy: -160.112338 where: bonds (distance) C4'-P energy: -16.871 bonds (distance) P-C4' energy: -30.633 flat angles C4'-P-C4' energy: -33.534 flat angles P-C4'-P energy: -27.231 tors. eta vs tors. theta energy: -51.843 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: 4 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -566.711840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.711840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.845263 (E_RNA) where: Base-Base interactions energy: -423.423 where: short stacking energy: -161.323 Base-Backbone interact. energy: -0.002 local terms energy: -143.420559 where: bonds (distance) C4'-P energy: -20.467 bonds (distance) P-C4' energy: -23.653 flat angles C4'-P-C4' energy: -32.139 flat angles P-C4'-P energy: -19.506 tors. eta vs tors. theta energy: -47.655 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: 7, replica: 8 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -527.201563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.201563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.648219 (E_RNA) where: Base-Base interactions energy: -395.862 where: short stacking energy: -153.825 Base-Backbone interact. energy: 1.226 local terms energy: -133.012300 where: bonds (distance) C4'-P energy: -20.764 bonds (distance) P-C4' energy: -24.743 flat angles C4'-P-C4' energy: -28.640 flat angles P-C4'-P energy: -18.787 tors. eta vs tors. theta energy: -40.078 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: 8, replica: 7 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -567.023252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.023252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.452874 (E_RNA) where: Base-Base interactions energy: -416.894 where: short stacking energy: -159.970 Base-Backbone interact. energy: -0.123 local terms energy: -150.436120 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -23.601 flat angles C4'-P-C4' energy: -32.411 flat angles P-C4'-P energy: -20.299 tors. eta vs tors. theta energy: -49.807 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: 9, replica: 3 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -447.093859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.093859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.913057 (E_RNA) where: Base-Base interactions energy: -328.859 where: short stacking energy: -123.504 Base-Backbone interact. energy: 0.988 local terms energy: -122.108512 where: bonds (distance) C4'-P energy: -20.216 bonds (distance) P-C4' energy: -26.028 flat angles C4'-P-C4' energy: -24.598 flat angles P-C4'-P energy: -19.616 tors. eta vs tors. theta energy: -31.650 Dist. restrs. and SS energy: 2.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -494.900563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.900563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.213152 (E_RNA) where: Base-Base interactions energy: -367.279 where: short stacking energy: -132.968 Base-Backbone interact. energy: 1.751 local terms energy: -134.772887 where: bonds (distance) C4'-P energy: -19.403 bonds (distance) P-C4' energy: -25.117 flat angles C4'-P-C4' energy: -28.640 flat angles P-C4'-P energy: -20.692 tors. eta vs tors. theta energy: -40.922 Dist. restrs. and SS energy: 5.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -602.506131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.506131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.043164 (E_RNA) where: Base-Base interactions energy: -442.932 where: short stacking energy: -173.698 Base-Backbone interact. energy: -0.002 local terms energy: -160.109594 where: bonds (distance) C4'-P energy: -27.701 bonds (distance) P-C4' energy: -23.567 flat angles C4'-P-C4' energy: -32.574 flat angles P-C4'-P energy: -26.382 tors. eta vs tors. theta energy: -49.886 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -595.874153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.874153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.194502 (E_RNA) where: Base-Base interactions energy: -431.020 where: short stacking energy: -172.387 Base-Backbone interact. energy: -0.001 local terms energy: -165.173047 where: bonds (distance) C4'-P energy: -27.391 bonds (distance) P-C4' energy: -28.754 flat angles C4'-P-C4' energy: -31.930 flat angles P-C4'-P energy: -26.595 tors. eta vs tors. theta energy: -50.504 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -587.742758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.742758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.920681 (E_RNA) where: Base-Base interactions energy: -431.898 where: short stacking energy: -164.947 Base-Backbone interact. energy: -0.006 local terms energy: -156.016251 where: bonds (distance) C4'-P energy: -31.969 bonds (distance) P-C4' energy: -25.571 flat angles C4'-P-C4' energy: -25.731 flat angles P-C4'-P energy: -24.104 tors. eta vs tors. theta energy: -48.642 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -598.878789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.878789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.348981 (E_RNA) where: Base-Base interactions energy: -437.655 where: short stacking energy: -170.165 Base-Backbone interact. energy: -0.825 local terms energy: -160.868478 where: bonds (distance) C4'-P energy: -29.188 bonds (distance) P-C4' energy: -25.619 flat angles C4'-P-C4' energy: -33.504 flat angles P-C4'-P energy: -22.263 tors. eta vs tors. theta energy: -50.295 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: 5, replica: 4 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -571.379172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.379172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.891374 (E_RNA) where: Base-Base interactions energy: -421.491 where: short stacking energy: -161.947 Base-Backbone interact. energy: -0.036 local terms energy: -150.363622 where: bonds (distance) C4'-P energy: -30.419 bonds (distance) P-C4' energy: -23.106 flat angles C4'-P-C4' energy: -29.277 flat angles P-C4'-P energy: -19.851 tors. eta vs tors. theta energy: -47.711 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -574.378207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.378207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.780830 (E_RNA) where: Base-Base interactions energy: -423.619 where: short stacking energy: -162.410 Base-Backbone interact. energy: -0.294 local terms energy: -150.867612 where: bonds (distance) C4'-P energy: -22.491 bonds (distance) P-C4' energy: -29.338 flat angles C4'-P-C4' energy: -29.968 flat angles P-C4'-P energy: -21.887 tors. eta vs tors. theta energy: -47.184 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: 366 Temperature: 1.200000 Total energy: -566.299231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.299231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.496321 (E_RNA) where: Base-Base interactions energy: -425.568 where: short stacking energy: -164.198 Base-Backbone interact. energy: -0.042 local terms energy: -140.886405 where: bonds (distance) C4'-P energy: -23.996 bonds (distance) P-C4' energy: -17.928 flat angles C4'-P-C4' energy: -29.978 flat angles P-C4'-P energy: -20.699 tors. eta vs tors. theta energy: -48.285 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: 8 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -528.808240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.808240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.632217 (E_RNA) where: Base-Base interactions energy: -394.907 where: short stacking energy: -152.813 Base-Backbone interact. energy: 3.862 local terms energy: -140.540915 where: bonds (distance) C4'-P energy: -28.874 bonds (distance) P-C4' energy: -23.263 flat angles C4'-P-C4' energy: -28.745 flat angles P-C4'-P energy: -19.171 tors. eta vs tors. theta energy: -40.488 Dist. restrs. and SS energy: 1.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.954 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -453.675399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.675399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.963925 (E_RNA) where: Base-Base interactions energy: -330.981 where: short stacking energy: -115.437 Base-Backbone interact. energy: 1.299 local terms energy: -125.282366 where: bonds (distance) C4'-P energy: -31.281 bonds (distance) P-C4' energy: -32.203 flat angles C4'-P-C4' energy: -16.289 flat angles P-C4'-P energy: -18.698 tors. eta vs tors. theta energy: -26.812 Dist. restrs. and SS energy: 1.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -486.941313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.941313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.698315 (E_RNA) where: Base-Base interactions energy: -363.135 where: short stacking energy: -128.142 Base-Backbone interact. energy: -0.850 local terms energy: -123.713201 where: bonds (distance) C4'-P energy: -17.169 bonds (distance) P-C4' energy: -24.460 flat angles C4'-P-C4' energy: -27.538 flat angles P-C4'-P energy: -16.677 tors. eta vs tors. theta energy: -37.870 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: 1, replica: 1 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -610.945302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.945302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.123974 (E_RNA) where: Base-Base interactions energy: -445.408 where: short stacking energy: -176.359 Base-Backbone interact. energy: -0.006 local terms energy: -165.709773 where: bonds (distance) C4'-P energy: -30.205 bonds (distance) P-C4' energy: -31.199 flat angles C4'-P-C4' energy: -31.741 flat angles P-C4'-P energy: -23.535 tors. eta vs tors. theta energy: -49.030 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: 10 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -599.018037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.018037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.227088 (E_RNA) where: Base-Base interactions energy: -440.717 where: short stacking energy: -175.328 Base-Backbone interact. energy: -0.003 local terms energy: -158.507456 where: bonds (distance) C4'-P energy: -21.141 bonds (distance) P-C4' energy: -28.757 flat angles C4'-P-C4' energy: -31.886 flat angles P-C4'-P energy: -26.775 tors. eta vs tors. theta energy: -49.949 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: 9 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -596.470615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.470615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.839272 (E_RNA) where: Base-Base interactions energy: -438.445 where: short stacking energy: -172.103 Base-Backbone interact. energy: -0.002 local terms energy: -158.392321 where: bonds (distance) C4'-P energy: -30.312 bonds (distance) P-C4' energy: -24.123 flat angles C4'-P-C4' energy: -30.626 flat angles P-C4'-P energy: -24.895 tors. eta vs tors. theta energy: -48.437 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -577.240292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.240292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.352812 (E_RNA) where: Base-Base interactions energy: -430.320 where: short stacking energy: -169.455 Base-Backbone interact. energy: -0.001 local terms energy: -147.031594 where: bonds (distance) C4'-P energy: -31.090 bonds (distance) P-C4' energy: -16.398 flat angles C4'-P-C4' energy: -29.558 flat angles P-C4'-P energy: -20.935 tors. eta vs tors. theta energy: -49.051 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: 5 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -580.991678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.991678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.267743 (E_RNA) where: Base-Base interactions energy: -417.981 where: short stacking energy: -161.081 Base-Backbone interact. energy: -0.001 local terms energy: -163.286551 where: bonds (distance) C4'-P energy: -31.273 bonds (distance) P-C4' energy: -28.455 flat angles C4'-P-C4' energy: -31.722 flat angles P-C4'-P energy: -21.335 tors. eta vs tors. theta energy: -50.502 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: 7 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -566.508241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.508241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.797447 (E_RNA) where: Base-Base interactions energy: -419.367 where: short stacking energy: -156.947 Base-Backbone interact. energy: -0.158 local terms energy: -147.272519 where: bonds (distance) C4'-P energy: -27.311 bonds (distance) P-C4' energy: -22.459 flat angles C4'-P-C4' energy: -30.664 flat angles P-C4'-P energy: -19.019 tors. eta vs tors. theta energy: -47.819 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: 6 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -575.899274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.899274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.493210 (E_RNA) where: Base-Base interactions energy: -423.173 where: short stacking energy: -163.835 Base-Backbone interact. energy: -0.001 local terms energy: -153.319709 where: bonds (distance) C4'-P energy: -20.800 bonds (distance) P-C4' energy: -27.469 flat angles C4'-P-C4' energy: -31.943 flat angles P-C4'-P energy: -24.108 tors. eta vs tors. theta energy: -49.001 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -518.118402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.118402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.852614 (E_RNA) where: Base-Base interactions energy: -393.215 where: short stacking energy: -150.387 Base-Backbone interact. energy: 4.038 local terms energy: -130.011588 where: bonds (distance) C4'-P energy: -27.063 bonds (distance) P-C4' energy: -23.711 flat angles C4'-P-C4' energy: -27.396 flat angles P-C4'-P energy: -14.700 tors. eta vs tors. theta energy: -37.142 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.336 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -413.977518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.977518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.389648 (E_RNA) where: Base-Base interactions energy: -306.400 where: short stacking energy: -106.354 Base-Backbone interact. energy: 3.602 local terms energy: -113.702079 where: bonds (distance) C4'-P energy: -29.505 bonds (distance) P-C4' energy: -17.822 flat angles C4'-P-C4' energy: -20.512 flat angles P-C4'-P energy: -16.103 tors. eta vs tors. theta energy: -29.760 Dist. restrs. and SS energy: 2.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -469.712505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.712505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.471089 (E_RNA) where: Base-Base interactions energy: -361.902 where: short stacking energy: -125.056 Base-Backbone interact. energy: 4.041 local terms energy: -115.610520 where: bonds (distance) C4'-P energy: -22.403 bonds (distance) P-C4' energy: -18.722 flat angles C4'-P-C4' energy: -19.381 flat angles P-C4'-P energy: -19.254 tors. eta vs tors. theta energy: -35.851 Dist. restrs. and SS energy: 3.759 (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: 1 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -603.652155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.652155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.748808 (E_RNA) where: Base-Base interactions energy: -439.881 where: short stacking energy: -168.740 Base-Backbone interact. energy: -0.312 local terms energy: -163.555871 where: bonds (distance) C4'-P energy: -29.971 bonds (distance) P-C4' energy: -29.556 flat angles C4'-P-C4' energy: -32.128 flat angles P-C4'-P energy: -23.811 tors. eta vs tors. theta energy: -48.090 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -596.890463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.890463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.425399 (E_RNA) where: Base-Base interactions energy: -439.243 where: short stacking energy: -173.225 Base-Backbone interact. energy: -0.001 local terms energy: -158.181087 where: bonds (distance) C4'-P energy: -26.002 bonds (distance) P-C4' energy: -23.899 flat angles C4'-P-C4' energy: -31.928 flat angles P-C4'-P energy: -25.937 tors. eta vs tors. theta energy: -50.416 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -599.492489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.492489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.779651 (E_RNA) where: Base-Base interactions energy: -433.194 where: short stacking energy: -171.639 Base-Backbone interact. energy: -0.002 local terms energy: -166.583908 where: bonds (distance) C4'-P energy: -26.465 bonds (distance) P-C4' energy: -32.867 flat angles C4'-P-C4' energy: -28.388 flat angles P-C4'-P energy: -25.987 tors. eta vs tors. theta energy: -52.878 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -583.341275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.341275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.963846 (E_RNA) where: Base-Base interactions energy: -420.381 where: short stacking energy: -158.405 Base-Backbone interact. energy: -0.607 local terms energy: -162.975980 where: bonds (distance) C4'-P energy: -26.409 bonds (distance) P-C4' energy: -29.061 flat angles C4'-P-C4' energy: -35.209 flat angles P-C4'-P energy: -23.958 tors. eta vs tors. theta energy: -48.338 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -583.798020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.798020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.033518 (E_RNA) where: Base-Base interactions energy: -424.066 where: short stacking energy: -162.813 Base-Backbone interact. energy: -0.000 local terms energy: -159.967312 where: bonds (distance) C4'-P energy: -23.645 bonds (distance) P-C4' energy: -30.340 flat angles C4'-P-C4' energy: -32.687 flat angles P-C4'-P energy: -24.266 tors. eta vs tors. theta energy: -49.029 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: 368 Temperature: 1.150000 Total energy: -568.031639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.031639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.735289 (E_RNA) where: Base-Base interactions energy: -415.689 where: short stacking energy: -153.239 Base-Backbone interact. energy: -0.000 local terms energy: -153.046105 where: bonds (distance) C4'-P energy: -23.806 bonds (distance) P-C4' energy: -21.856 flat angles C4'-P-C4' energy: -31.502 flat angles P-C4'-P energy: -26.630 tors. eta vs tors. theta energy: -49.252 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: 7, replica: 6 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -574.199337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.199337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.080221 (E_RNA) where: Base-Base interactions energy: -428.654 where: short stacking energy: -162.852 Base-Backbone interact. energy: -0.491 local terms energy: -145.935139 where: bonds (distance) C4'-P energy: -20.297 bonds (distance) P-C4' energy: -23.650 flat angles C4'-P-C4' energy: -34.402 flat angles P-C4'-P energy: -18.108 tors. eta vs tors. theta energy: -49.477 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -522.724344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.724344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.768525 (E_RNA) where: Base-Base interactions energy: -386.242 where: short stacking energy: -143.395 Base-Backbone interact. energy: -0.284 local terms energy: -137.242626 where: bonds (distance) C4'-P energy: -24.157 bonds (distance) P-C4' energy: -21.368 flat angles C4'-P-C4' energy: -31.550 flat angles P-C4'-P energy: -19.270 tors. eta vs tors. theta energy: -40.897 Dist. restrs. and SS energy: 1.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -479.424596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.424596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.412208 (E_RNA) where: Base-Base interactions energy: -378.554 where: short stacking energy: -143.948 Base-Backbone interact. energy: 0.151 local terms energy: -103.009489 where: bonds (distance) C4'-P energy: -22.694 bonds (distance) P-C4' energy: -18.175 flat angles C4'-P-C4' energy: -20.826 flat angles P-C4'-P energy: -8.761 tors. eta vs tors. theta energy: -32.552 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: 10, replica: 3 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -433.412476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.412476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.451582 (E_RNA) where: Base-Base interactions energy: -326.857 where: short stacking energy: -119.217 Base-Backbone interact. energy: 2.139 local terms energy: -112.733551 where: bonds (distance) C4'-P energy: -14.909 bonds (distance) P-C4' energy: -25.103 flat angles C4'-P-C4' energy: -22.043 flat angles P-C4'-P energy: -20.236 tors. eta vs tors. theta energy: -30.442 Dist. restrs. and SS energy: 4.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -613.146880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.146880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.378327 (E_RNA) where: Base-Base interactions energy: -440.548 where: short stacking energy: -174.075 Base-Backbone interact. energy: -0.000 local terms energy: -173.133221 where: bonds (distance) C4'-P energy: -25.787 bonds (distance) P-C4' energy: -35.018 flat angles C4'-P-C4' energy: -33.669 flat angles P-C4'-P energy: -25.890 tors. eta vs tors. theta energy: -52.769 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.304 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -596.475839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.475839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.692992 (E_RNA) where: Base-Base interactions energy: -433.169 where: short stacking energy: -170.491 Base-Backbone interact. energy: -0.001 local terms energy: -163.523626 where: bonds (distance) C4'-P energy: -24.057 bonds (distance) P-C4' energy: -29.657 flat angles C4'-P-C4' energy: -36.002 flat angles P-C4'-P energy: -24.040 tors. eta vs tors. theta energy: -49.767 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -593.260370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.260370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.295017 (E_RNA) where: Base-Base interactions energy: -436.908 where: short stacking energy: -166.127 Base-Backbone interact. energy: -0.239 local terms energy: -156.148157 where: bonds (distance) C4'-P energy: -21.050 bonds (distance) P-C4' energy: -28.316 flat angles C4'-P-C4' energy: -32.180 flat angles P-C4'-P energy: -24.944 tors. eta vs tors. theta energy: -49.659 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -586.116586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.116586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.989753 (E_RNA) where: Base-Base interactions energy: -426.406 where: short stacking energy: -166.203 Base-Backbone interact. energy: -0.001 local terms energy: -161.334349 where: bonds (distance) C4'-P energy: -25.717 bonds (distance) P-C4' energy: -33.345 flat angles C4'-P-C4' energy: -32.924 flat angles P-C4'-P energy: -20.326 tors. eta vs tors. theta energy: -49.022 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.751 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -575.682754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.682754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.916183 (E_RNA) where: Base-Base interactions energy: -430.558 where: short stacking energy: -164.768 Base-Backbone interact. energy: -0.001 local terms energy: -145.358053 where: bonds (distance) C4'-P energy: -21.997 bonds (distance) P-C4' energy: -19.533 flat angles C4'-P-C4' energy: -32.429 flat angles P-C4'-P energy: -22.050 tors. eta vs tors. theta energy: -49.349 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: 6 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -573.185147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.185147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.371257 (E_RNA) where: Base-Base interactions energy: -414.377 where: short stacking energy: -154.571 Base-Backbone interact. energy: -0.576 local terms energy: -158.418586 where: bonds (distance) C4'-P energy: -29.836 bonds (distance) P-C4' energy: -26.579 flat angles C4'-P-C4' energy: -32.750 flat angles P-C4'-P energy: -19.996 tors. eta vs tors. theta energy: -49.257 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -567.419034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.419034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.761015 (E_RNA) where: Base-Base interactions energy: -414.184 where: short stacking energy: -163.999 Base-Backbone interact. energy: -0.001 local terms energy: -153.575385 where: bonds (distance) C4'-P energy: -28.609 bonds (distance) P-C4' energy: -21.705 flat angles C4'-P-C4' energy: -30.730 flat angles P-C4'-P energy: -22.974 tors. eta vs tors. theta energy: -49.558 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: 369 Temperature: 1.250000 Total energy: -524.547132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.547132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.300255 (E_RNA) where: Base-Base interactions energy: -389.164 where: short stacking energy: -141.753 Base-Backbone interact. energy: 0.158 local terms energy: -136.456378 where: bonds (distance) C4'-P energy: -29.464 bonds (distance) P-C4' energy: -21.007 flat angles C4'-P-C4' energy: -29.016 flat angles P-C4'-P energy: -16.367 tors. eta vs tors. theta energy: -40.601 Dist. restrs. and SS energy: 0.753 (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: 2 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -473.944446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.944446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.939792 (E_RNA) where: Base-Base interactions energy: -355.942 where: short stacking energy: -138.865 Base-Backbone interact. energy: 0.309 local terms energy: -120.306559 where: bonds (distance) C4'-P energy: -9.488 bonds (distance) P-C4' energy: -24.328 flat angles C4'-P-C4' energy: -27.922 flat angles P-C4'-P energy: -21.585 tors. eta vs tors. theta energy: -36.983 Dist. restrs. and SS energy: 1.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -416.181611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.181611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.881247 (E_RNA) where: Base-Base interactions energy: -305.380 where: short stacking energy: -112.904 Base-Backbone interact. energy: -0.183 local terms energy: -112.317696 where: bonds (distance) C4'-P energy: -20.572 bonds (distance) P-C4' energy: -25.269 flat angles C4'-P-C4' energy: -18.965 flat angles P-C4'-P energy: -20.725 tors. eta vs tors. theta energy: -26.787 Dist. restrs. and SS energy: 1.700 (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: 9 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -608.404699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.404699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.606809 (E_RNA) where: Base-Base interactions energy: -445.102 where: short stacking energy: -171.627 Base-Backbone interact. energy: -0.124 local terms energy: -163.380630 where: bonds (distance) C4'-P energy: -24.013 bonds (distance) P-C4' energy: -28.308 flat angles C4'-P-C4' energy: -34.501 flat angles P-C4'-P energy: -26.904 tors. eta vs tors. theta energy: -49.654 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: 1 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -602.769027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.769027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.951347 (E_RNA) where: Base-Base interactions energy: -437.872 where: short stacking energy: -169.198 Base-Backbone interact. energy: -0.632 local terms energy: -164.447933 where: bonds (distance) C4'-P energy: -27.652 bonds (distance) P-C4' energy: -31.812 flat angles C4'-P-C4' energy: -31.581 flat angles P-C4'-P energy: -24.763 tors. eta vs tors. theta energy: -48.640 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: 10 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -595.229575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.229575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.351033 (E_RNA) where: Base-Base interactions energy: -442.129 where: short stacking energy: -170.303 Base-Backbone interact. energy: -0.000 local terms energy: -154.092418 where: bonds (distance) C4'-P energy: -24.951 bonds (distance) P-C4' energy: -25.722 flat angles C4'-P-C4' energy: -30.182 flat angles P-C4'-P energy: -23.422 tors. eta vs tors. theta energy: -49.816 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.871 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -574.376833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.376833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.630279 (E_RNA) where: Base-Base interactions energy: -429.728 where: short stacking energy: -159.721 Base-Backbone interact. energy: -0.287 local terms energy: -149.579290 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -26.920 flat angles C4'-P-C4' energy: -24.514 flat angles P-C4'-P energy: -23.264 tors. eta vs tors. theta energy: -49.470 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.964 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -580.060731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.060731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.060731 (E_RNA) where: Base-Base interactions energy: -419.885 where: short stacking energy: -162.255 Base-Backbone interact. energy: -0.001 local terms energy: -160.175235 where: bonds (distance) C4'-P energy: -26.152 bonds (distance) P-C4' energy: -31.228 flat angles C4'-P-C4' energy: -28.819 flat angles P-C4'-P energy: -27.279 tors. eta vs tors. theta energy: -46.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -569.974131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.974131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.630347 (E_RNA) where: Base-Base interactions energy: -417.713 where: short stacking energy: -168.170 Base-Backbone interact. energy: -0.045 local terms energy: -152.872079 where: bonds (distance) C4'-P energy: -28.408 bonds (distance) P-C4' energy: -21.490 flat angles C4'-P-C4' energy: -32.451 flat angles P-C4'-P energy: -20.150 tors. eta vs tors. theta energy: -50.374 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -537.380354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.380354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.976984 (E_RNA) where: Base-Base interactions energy: -403.862 where: short stacking energy: -150.986 Base-Backbone interact. energy: 5.923 local terms energy: -140.038005 where: bonds (distance) C4'-P energy: -16.368 bonds (distance) P-C4' energy: -31.303 flat angles C4'-P-C4' energy: -31.955 flat angles P-C4'-P energy: -22.020 tors. eta vs tors. theta energy: -38.392 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: 8, replica: 5 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -558.466633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.466633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.008749 (E_RNA) where: Base-Base interactions energy: -408.707 where: short stacking energy: -157.701 Base-Backbone interact. energy: -0.157 local terms energy: -150.144894 where: bonds (distance) C4'-P energy: -29.958 bonds (distance) P-C4' energy: -22.621 flat angles C4'-P-C4' energy: -30.492 flat angles P-C4'-P energy: -22.250 tors. eta vs tors. theta energy: -44.825 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: 2 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -489.398178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.398178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.125165 (E_RNA) where: Base-Base interactions energy: -364.276 where: short stacking energy: -133.684 Base-Backbone interact. energy: 0.966 local terms energy: -127.815430 where: bonds (distance) C4'-P energy: -20.447 bonds (distance) P-C4' energy: -28.499 flat angles C4'-P-C4' energy: -25.889 flat angles P-C4'-P energy: -14.107 tors. eta vs tors. theta energy: -38.873 Dist. restrs. and SS energy: 1.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -414.365010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.365010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.509430 (E_RNA) where: Base-Base interactions energy: -319.488 where: short stacking energy: -105.029 Base-Backbone interact. energy: 0.193 local terms energy: -99.646011 where: bonds (distance) C4'-P energy: -24.266 bonds (distance) P-C4' energy: -10.964 flat angles C4'-P-C4' energy: -25.461 flat angles P-C4'-P energy: -13.983 tors. eta vs tors. theta energy: -24.971 Dist. restrs. and SS energy: 4.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.432 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -608.289552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.289552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.436004 (E_RNA) where: Base-Base interactions energy: -442.966 where: short stacking energy: -176.075 Base-Backbone interact. energy: -0.001 local terms energy: -165.469103 where: bonds (distance) C4'-P energy: -29.153 bonds (distance) P-C4' energy: -27.728 flat angles C4'-P-C4' energy: -34.895 flat angles P-C4'-P energy: -23.136 tors. eta vs tors. theta energy: -50.557 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -607.689191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.689191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.021279 (E_RNA) where: Base-Base interactions energy: -441.421 where: short stacking energy: -175.900 Base-Backbone interact. energy: -0.291 local terms energy: -166.309333 where: bonds (distance) C4'-P energy: -32.024 bonds (distance) P-C4' energy: -30.864 flat angles C4'-P-C4' energy: -29.553 flat angles P-C4'-P energy: -23.921 tors. eta vs tors. theta energy: -49.946 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: 1 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -597.595116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.595116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.932246 (E_RNA) where: Base-Base interactions energy: -435.945 where: short stacking energy: -167.289 Base-Backbone interact. energy: -0.289 local terms energy: -161.698493 where: bonds (distance) C4'-P energy: -27.145 bonds (distance) P-C4' energy: -32.595 flat angles C4'-P-C4' energy: -28.979 flat angles P-C4'-P energy: -21.117 tors. eta vs tors. theta energy: -51.862 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: 4, replica: 6 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -580.738684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.738684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.009046 (E_RNA) where: Base-Base interactions energy: -427.729 where: short stacking energy: -166.577 Base-Backbone interact. energy: -0.001 local terms energy: -153.278863 where: bonds (distance) C4'-P energy: -25.575 bonds (distance) P-C4' energy: -18.090 flat angles C4'-P-C4' energy: -31.637 flat angles P-C4'-P energy: -24.984 tors. eta vs tors. theta energy: -52.991 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: 7 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -570.645168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.645168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.222074 (E_RNA) where: Base-Base interactions energy: -433.367 where: short stacking energy: -165.602 Base-Backbone interact. energy: -0.004 local terms energy: -139.022632 where: bonds (distance) C4'-P energy: -24.826 bonds (distance) P-C4' energy: -21.402 flat angles C4'-P-C4' energy: -21.302 flat angles P-C4'-P energy: -23.963 tors. eta vs tors. theta energy: -47.530 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.171 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -567.674161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.674161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.861021 (E_RNA) where: Base-Base interactions energy: -423.653 where: short stacking energy: -160.858 Base-Backbone interact. energy: -0.125 local terms energy: -144.082410 where: bonds (distance) C4'-P energy: -18.270 bonds (distance) P-C4' energy: -30.003 flat angles C4'-P-C4' energy: -28.309 flat angles P-C4'-P energy: -17.206 tors. eta vs tors. theta energy: -50.295 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -519.412972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.412972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.895046 (E_RNA) where: Base-Base interactions energy: -388.762 where: short stacking energy: -143.212 Base-Backbone interact. energy: 1.927 local terms energy: -133.059932 where: bonds (distance) C4'-P energy: -30.046 bonds (distance) P-C4' energy: -20.961 flat angles C4'-P-C4' energy: -25.300 flat angles P-C4'-P energy: -16.787 tors. eta vs tors. theta energy: -39.965 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: 8, replica: 5 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -566.287875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.287875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.476194 (E_RNA) where: Base-Base interactions energy: -414.030 where: short stacking energy: -158.967 Base-Backbone interact. energy: -0.002 local terms energy: -152.444730 where: bonds (distance) C4'-P energy: -19.693 bonds (distance) P-C4' energy: -30.857 flat angles C4'-P-C4' energy: -29.578 flat angles P-C4'-P energy: -21.035 tors. eta vs tors. theta energy: -51.282 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -475.416717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.416717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.679476 (E_RNA) where: Base-Base interactions energy: -341.310 where: short stacking energy: -130.893 Base-Backbone interact. energy: 2.932 local terms energy: -139.301510 where: bonds (distance) C4'-P energy: -20.203 bonds (distance) P-C4' energy: -28.959 flat angles C4'-P-C4' energy: -30.475 flat angles P-C4'-P energy: -17.537 tors. eta vs tors. theta energy: -42.126 Dist. restrs. and SS energy: 2.263 (S_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: 371 Temperature: 1.350000 Total energy: -411.220428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.220428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.849209 (E_RNA) where: Base-Base interactions energy: -301.196 where: short stacking energy: -104.014 Base-Backbone interact. energy: 0.965 local terms energy: -113.617888 where: bonds (distance) C4'-P energy: -19.071 bonds (distance) P-C4' energy: -25.987 flat angles C4'-P-C4' energy: -22.127 flat angles P-C4'-P energy: -18.346 tors. eta vs tors. theta energy: -28.087 Dist. restrs. and SS energy: 2.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -602.729216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.729216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.914412 (E_RNA) where: Base-Base interactions energy: -439.149 where: short stacking energy: -169.860 Base-Backbone interact. energy: -0.000 local terms energy: -163.765594 where: bonds (distance) C4'-P energy: -31.141 bonds (distance) P-C4' energy: -25.204 flat angles C4'-P-C4' energy: -31.211 flat angles P-C4'-P energy: -25.833 tors. eta vs tors. theta energy: -50.377 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: 372 Temperature: 0.950000 Total energy: -592.071798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.071798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.223281 (E_RNA) where: Base-Base interactions energy: -434.615 where: short stacking energy: -166.110 Base-Backbone interact. energy: -0.243 local terms energy: -157.365236 where: bonds (distance) C4'-P energy: -25.374 bonds (distance) P-C4' energy: -26.177 flat angles C4'-P-C4' energy: -30.527 flat angles P-C4'-P energy: -24.723 tors. eta vs tors. theta energy: -50.564 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -593.817388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.817388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.345721 (E_RNA) where: Base-Base interactions energy: -427.734 where: short stacking energy: -166.257 Base-Backbone interact. energy: -0.001 local terms energy: -166.611127 where: bonds (distance) C4'-P energy: -30.082 bonds (distance) P-C4' energy: -27.612 flat angles C4'-P-C4' energy: -32.862 flat angles P-C4'-P energy: -26.500 tors. eta vs tors. theta energy: -49.556 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -584.123394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.123394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.370352 (E_RNA) where: Base-Base interactions energy: -422.890 where: short stacking energy: -165.743 Base-Backbone interact. energy: -0.004 local terms energy: -161.476011 where: bonds (distance) C4'-P energy: -25.937 bonds (distance) P-C4' energy: -29.614 flat angles C4'-P-C4' energy: -31.218 flat angles P-C4'-P energy: -26.801 tors. eta vs tors. theta energy: -47.906 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -572.716546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.716546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.239311 (E_RNA) where: Base-Base interactions energy: -428.248 where: short stacking energy: -165.671 Base-Backbone interact. energy: -0.281 local terms energy: -145.514072 where: bonds (distance) C4'-P energy: -21.213 bonds (distance) P-C4' energy: -22.144 flat angles C4'-P-C4' energy: -31.842 flat angles P-C4'-P energy: -20.441 tors. eta vs tors. theta energy: -49.875 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.804 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -575.623930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.623930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.960115 (E_RNA) where: Base-Base interactions energy: -427.972 where: short stacking energy: -163.990 Base-Backbone interact. energy: -0.001 local terms energy: -147.988003 where: bonds (distance) C4'-P energy: -25.076 bonds (distance) P-C4' energy: -20.754 flat angles C4'-P-C4' energy: -31.079 flat angles P-C4'-P energy: -21.499 tors. eta vs tors. theta energy: -49.580 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -561.358645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.358645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.301444 (E_RNA) where: Base-Base interactions energy: -408.066 where: short stacking energy: -157.877 Base-Backbone interact. energy: -0.167 local terms energy: -154.068149 where: bonds (distance) C4'-P energy: -26.546 bonds (distance) P-C4' energy: -28.448 flat angles C4'-P-C4' energy: -34.713 flat angles P-C4'-P energy: -15.949 tors. eta vs tors. theta energy: -48.412 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -518.528884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.528884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.771942 (E_RNA) where: Base-Base interactions energy: -388.100 where: short stacking energy: -136.804 Base-Backbone interact. energy: -0.927 local terms energy: -133.344740 where: bonds (distance) C4'-P energy: -22.441 bonds (distance) P-C4' energy: -23.327 flat angles C4'-P-C4' energy: -26.046 flat angles P-C4'-P energy: -19.974 tors. eta vs tors. theta energy: -41.557 Dist. restrs. and SS energy: 3.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.600 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -498.365003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.365003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.360911 (E_RNA) where: Base-Base interactions energy: -379.883 where: short stacking energy: -139.882 Base-Backbone interact. energy: 3.364 local terms energy: -123.842177 where: bonds (distance) C4'-P energy: -24.575 bonds (distance) P-C4' energy: -20.834 flat angles C4'-P-C4' energy: -24.515 flat angles P-C4'-P energy: -16.737 tors. eta vs tors. theta energy: -37.180 Dist. restrs. and SS energy: 1.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -383.236462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.236462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.154277 (E_RNA) where: Base-Base interactions energy: -278.624 where: short stacking energy: -103.597 Base-Backbone interact. energy: -0.843 local terms energy: -108.686973 where: bonds (distance) C4'-P energy: -23.469 bonds (distance) P-C4' energy: -23.113 flat angles C4'-P-C4' energy: -26.733 flat angles P-C4'-P energy: -10.751 tors. eta vs tors. theta energy: -24.621 Dist. restrs. and SS energy: 4.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -609.897857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.897857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.999846 (E_RNA) where: Base-Base interactions energy: -443.237 where: short stacking energy: -171.149 Base-Backbone interact. energy: -0.122 local terms energy: -166.641155 where: bonds (distance) C4'-P energy: -23.028 bonds (distance) P-C4' energy: -29.963 flat angles C4'-P-C4' energy: -36.555 flat angles P-C4'-P energy: -28.417 tors. eta vs tors. theta energy: -48.679 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: 9 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -599.226273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.226273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.737524 (E_RNA) where: Base-Base interactions energy: -438.457 where: short stacking energy: -168.205 Base-Backbone interact. energy: -0.002 local terms energy: -161.278875 where: bonds (distance) C4'-P energy: -28.337 bonds (distance) P-C4' energy: -21.325 flat angles C4'-P-C4' energy: -35.296 flat angles P-C4'-P energy: -25.363 tors. eta vs tors. theta energy: -50.957 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: 1 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -597.537654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.537654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.561739 (E_RNA) where: Base-Base interactions energy: -437.157 where: short stacking energy: -167.488 Base-Backbone interact. energy: -0.123 local terms energy: -160.281613 where: bonds (distance) C4'-P energy: -24.815 bonds (distance) P-C4' energy: -28.538 flat angles C4'-P-C4' energy: -31.837 flat angles P-C4'-P energy: -26.720 tors. eta vs tors. theta energy: -48.371 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -582.585915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.585915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.779373 (E_RNA) where: Base-Base interactions energy: -425.725 where: short stacking energy: -164.086 Base-Backbone interact. energy: -0.003 local terms energy: -157.051104 where: bonds (distance) C4'-P energy: -24.129 bonds (distance) P-C4' energy: -29.883 flat angles C4'-P-C4' energy: -33.290 flat angles P-C4'-P energy: -19.845 tors. eta vs tors. theta energy: -49.904 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: 6 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -575.656248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.656248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.917237 (E_RNA) where: Base-Base interactions energy: -417.071 where: short stacking energy: -164.777 Base-Backbone interact. energy: -0.003 local terms energy: -158.843234 where: bonds (distance) C4'-P energy: -28.680 bonds (distance) P-C4' energy: -20.754 flat angles C4'-P-C4' energy: -35.212 flat angles P-C4'-P energy: -24.258 tors. eta vs tors. theta energy: -49.939 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: 5 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -566.553252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.553252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.990130 (E_RNA) where: Base-Base interactions energy: -417.207 where: short stacking energy: -163.121 Base-Backbone interact. energy: -0.004 local terms energy: -149.779126 where: bonds (distance) C4'-P energy: -25.349 bonds (distance) P-C4' energy: -19.982 flat angles C4'-P-C4' energy: -30.749 flat angles P-C4'-P energy: -24.074 tors. eta vs tors. theta energy: -49.625 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: 373 Temperature: 1.200000 Total energy: -560.386920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.386920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.533261 (E_RNA) where: Base-Base interactions energy: -425.947 where: short stacking energy: -162.556 Base-Backbone interact. energy: -0.021 local terms energy: -134.565398 where: bonds (distance) C4'-P energy: -10.378 bonds (distance) P-C4' energy: -24.085 flat angles C4'-P-C4' energy: -29.650 flat angles P-C4'-P energy: -20.265 tors. eta vs tors. theta energy: -50.187 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -508.521360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.521360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.501926 (E_RNA) where: Base-Base interactions energy: -378.000 where: short stacking energy: -139.504 Base-Backbone interact. energy: -0.290 local terms energy: -133.211510 where: bonds (distance) C4'-P energy: -23.668 bonds (distance) P-C4' energy: -21.200 flat angles C4'-P-C4' energy: -29.235 flat angles P-C4'-P energy: -24.168 tors. eta vs tors. theta energy: -34.942 Dist. restrs. and SS energy: 2.981 (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: 8 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -516.105815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.105815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.807049 (E_RNA) where: Base-Base interactions energy: -384.077 where: short stacking energy: -135.822 Base-Backbone interact. energy: -0.476 local terms energy: -134.357368 where: bonds (distance) C4'-P energy: -27.397 bonds (distance) P-C4' energy: -20.949 flat angles C4'-P-C4' energy: -27.560 flat angles P-C4'-P energy: -22.019 tors. eta vs tors. theta energy: -36.433 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.104 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -353.551923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.551923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.078652 (E_RNA) where: Base-Base interactions energy: -268.881 where: short stacking energy: -106.415 Base-Backbone interact. energy: 2.434 local terms energy: -95.631403 where: bonds (distance) C4'-P energy: -14.410 bonds (distance) P-C4' energy: -26.037 flat angles C4'-P-C4' energy: -19.430 flat angles P-C4'-P energy: -12.649 tors. eta vs tors. theta energy: -23.105 Dist. restrs. and SS energy: 8.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -610.988087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.988087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.092595 (E_RNA) where: Base-Base interactions energy: -438.464 where: short stacking energy: -168.529 Base-Backbone interact. energy: -0.000 local terms energy: -172.628078 where: bonds (distance) C4'-P energy: -28.776 bonds (distance) P-C4' energy: -29.943 flat angles C4'-P-C4' energy: -34.942 flat angles P-C4'-P energy: -27.273 tors. eta vs tors. theta energy: -51.694 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -587.124443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.124443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.531004 (E_RNA) where: Base-Base interactions energy: -426.613 where: short stacking energy: -159.769 Base-Backbone interact. energy: -0.239 local terms energy: -160.678958 where: bonds (distance) C4'-P energy: -32.156 bonds (distance) P-C4' energy: -29.114 flat angles C4'-P-C4' energy: -30.475 flat angles P-C4'-P energy: -21.818 tors. eta vs tors. theta energy: -47.117 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: 3, replica: 7 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -588.445180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.445180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.652523 (E_RNA) where: Base-Base interactions energy: -432.797 where: short stacking energy: -166.310 Base-Backbone interact. energy: -0.001 local terms energy: -157.266951 where: bonds (distance) C4'-P energy: -26.081 bonds (distance) P-C4' energy: -26.441 flat angles C4'-P-C4' energy: -30.080 flat angles P-C4'-P energy: -27.007 tors. eta vs tors. theta energy: -47.657 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.412 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -583.766236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.766236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.669107 (E_RNA) where: Base-Base interactions energy: -428.957 where: short stacking energy: -163.773 Base-Backbone interact. energy: -0.002 local terms energy: -155.710529 where: bonds (distance) C4'-P energy: -27.178 bonds (distance) P-C4' energy: -28.927 flat angles C4'-P-C4' energy: -28.489 flat angles P-C4'-P energy: -21.124 tors. eta vs tors. theta energy: -49.992 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: 5, replica: 5 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -575.432442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.432442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.992267 (E_RNA) where: Base-Base interactions energy: -426.430 where: short stacking energy: -171.099 Base-Backbone interact. energy: -0.042 local terms energy: -149.520061 where: bonds (distance) C4'-P energy: -24.674 bonds (distance) P-C4' energy: -25.343 flat angles C4'-P-C4' energy: -29.420 flat angles P-C4'-P energy: -19.719 tors. eta vs tors. theta energy: -50.363 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -575.136397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.136397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.820127 (E_RNA) where: Base-Base interactions energy: -418.240 where: short stacking energy: -161.389 Base-Backbone interact. energy: -0.007 local terms energy: -157.573284 where: bonds (distance) C4'-P energy: -28.042 bonds (distance) P-C4' energy: -28.071 flat angles C4'-P-C4' energy: -30.345 flat angles P-C4'-P energy: -21.276 tors. eta vs tors. theta energy: -49.840 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -565.308021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.308021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.500607 (E_RNA) where: Base-Base interactions energy: -423.714 where: short stacking energy: -166.221 Base-Backbone interact. energy: -0.215 local terms energy: -141.570990 where: bonds (distance) C4'-P energy: -17.705 bonds (distance) P-C4' energy: -23.732 flat angles C4'-P-C4' energy: -32.676 flat angles P-C4'-P energy: -17.879 tors. eta vs tors. theta energy: -49.578 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: 2 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -506.269290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.269290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.964236 (E_RNA) where: Base-Base interactions energy: -365.406 where: short stacking energy: -138.394 Base-Backbone interact. energy: 1.189 local terms energy: -146.746881 where: bonds (distance) C4'-P energy: -27.708 bonds (distance) P-C4' energy: -29.957 flat angles C4'-P-C4' energy: -26.371 flat angles P-C4'-P energy: -23.554 tors. eta vs tors. theta energy: -39.157 Dist. restrs. and SS energy: 4.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -499.312411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.312411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.779160 (E_RNA) where: Base-Base interactions energy: -364.693 where: short stacking energy: -135.965 Base-Backbone interact. energy: 0.545 local terms energy: -136.631204 where: bonds (distance) C4'-P energy: -20.572 bonds (distance) P-C4' energy: -23.163 flat angles C4'-P-C4' energy: -32.587 flat angles P-C4'-P energy: -20.016 tors. eta vs tors. theta energy: -40.293 Dist. restrs. and SS energy: 1.467 (S_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: 374 Temperature: 1.350000 Total energy: -427.401944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.401944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.041483 (E_RNA) where: Base-Base interactions energy: -318.606 where: short stacking energy: -119.771 Base-Backbone interact. energy: 1.348 local terms energy: -121.783293 where: bonds (distance) C4'-P energy: -25.174 bonds (distance) P-C4' energy: -26.743 flat angles C4'-P-C4' energy: -21.774 flat angles P-C4'-P energy: -19.485 tors. eta vs tors. theta energy: -28.606 Dist. restrs. and SS energy: 11.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -614.245034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.245034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.449853 (E_RNA) where: Base-Base interactions energy: -438.443 where: short stacking energy: -166.404 Base-Backbone interact. energy: -0.002 local terms energy: -176.004851 where: bonds (distance) C4'-P energy: -28.747 bonds (distance) P-C4' energy: -34.474 flat angles C4'-P-C4' energy: -33.733 flat angles P-C4'-P energy: -26.368 tors. eta vs tors. theta energy: -52.684 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -592.805502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.805502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.146794 (E_RNA) where: Base-Base interactions energy: -433.259 where: short stacking energy: -163.724 Base-Backbone interact. energy: -0.292 local terms energy: -159.595848 where: bonds (distance) C4'-P energy: -24.276 bonds (distance) P-C4' energy: -29.097 flat angles C4'-P-C4' energy: -31.389 flat angles P-C4'-P energy: -25.585 tors. eta vs tors. theta energy: -49.249 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: 3, replica: 7 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -599.440134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.440134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.671521 (E_RNA) where: Base-Base interactions energy: -442.209 where: short stacking energy: -168.810 Base-Backbone interact. energy: -0.165 local terms energy: -157.668026 where: bonds (distance) C4'-P energy: -19.614 bonds (distance) P-C4' energy: -28.221 flat angles C4'-P-C4' energy: -32.779 flat angles P-C4'-P energy: -28.151 tors. eta vs tors. theta energy: -48.902 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.370 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -572.832010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.832010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.262031 (E_RNA) where: Base-Base interactions energy: -426.774 where: short stacking energy: -161.087 Base-Backbone interact. energy: -0.242 local terms energy: -146.245777 where: bonds (distance) C4'-P energy: -17.990 bonds (distance) P-C4' energy: -28.230 flat angles C4'-P-C4' energy: -31.567 flat angles P-C4'-P energy: -18.848 tors. eta vs tors. theta energy: -49.610 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: 375 Temperature: 1.100000 Total energy: -574.635065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.635065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.959732 (E_RNA) where: Base-Base interactions energy: -428.966 where: short stacking energy: -160.638 Base-Backbone interact. energy: -0.160 local terms energy: -145.832969 where: bonds (distance) C4'-P energy: -19.863 bonds (distance) P-C4' energy: -25.872 flat angles C4'-P-C4' energy: -24.782 flat angles P-C4'-P energy: -24.837 tors. eta vs tors. theta energy: -50.479 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -585.000749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.000749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.193098 (E_RNA) where: Base-Base interactions energy: -438.020 where: short stacking energy: -175.030 Base-Backbone interact. energy: -0.001 local terms energy: -147.171904 where: bonds (distance) C4'-P energy: -21.595 bonds (distance) P-C4' energy: -23.939 flat angles C4'-P-C4' energy: -29.088 flat angles P-C4'-P energy: -22.380 tors. eta vs tors. theta energy: -50.170 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -572.238566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.238566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.575928 (E_RNA) where: Base-Base interactions energy: -423.947 where: short stacking energy: -167.360 Base-Backbone interact. energy: -0.002 local terms energy: -148.627254 where: bonds (distance) C4'-P energy: -20.557 bonds (distance) P-C4' energy: -25.552 flat angles C4'-P-C4' energy: -33.774 flat angles P-C4'-P energy: -17.041 tors. eta vs tors. theta energy: -51.704 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: 2 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -486.431201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.431201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.399388 (E_RNA) where: Base-Base interactions energy: -373.553 where: short stacking energy: -132.252 Base-Backbone interact. energy: 5.504 local terms energy: -119.350473 where: bonds (distance) C4'-P energy: -20.035 bonds (distance) P-C4' energy: -10.155 flat angles C4'-P-C4' energy: -29.913 flat angles P-C4'-P energy: -20.221 tors. eta vs tors. theta energy: -39.025 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -493.880440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.880440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.549565 (E_RNA) where: Base-Base interactions energy: -360.229 where: short stacking energy: -134.934 Base-Backbone interact. energy: -0.480 local terms energy: -133.840790 where: bonds (distance) C4'-P energy: -25.701 bonds (distance) P-C4' energy: -23.053 flat angles C4'-P-C4' energy: -31.199 flat angles P-C4'-P energy: -14.621 tors. eta vs tors. theta energy: -39.267 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -401.442136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.442136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.065236 (E_RNA) where: Base-Base interactions energy: -301.498 where: short stacking energy: -100.660 Base-Backbone interact. energy: -0.078 local terms energy: -106.488573 where: bonds (distance) C4'-P energy: -19.625 bonds (distance) P-C4' energy: -21.523 flat angles C4'-P-C4' energy: -26.832 flat angles P-C4'-P energy: -17.007 tors. eta vs tors. theta energy: -21.502 Dist. restrs. and SS energy: 6.623 (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: 376 Temperature: 0.900000 Total energy: -606.354259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.354259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.696136 (E_RNA) where: Base-Base interactions energy: -434.780 where: short stacking energy: -168.202 Base-Backbone interact. energy: -0.002 local terms energy: -171.914080 where: bonds (distance) C4'-P energy: -30.905 bonds (distance) P-C4' energy: -27.366 flat angles C4'-P-C4' energy: -35.019 flat angles P-C4'-P energy: -26.014 tors. eta vs tors. theta energy: -52.610 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: 9 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -590.054186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.054186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.174940 (E_RNA) where: Base-Base interactions energy: -438.368 where: short stacking energy: -168.687 Base-Backbone interact. energy: -0.007 local terms energy: -151.800298 where: bonds (distance) C4'-P energy: -27.331 bonds (distance) P-C4' energy: -26.650 flat angles C4'-P-C4' energy: -31.815 flat angles P-C4'-P energy: -16.674 tors. eta vs tors. theta energy: -49.330 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: 7 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -600.098392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.098392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.182073 (E_RNA) where: Base-Base interactions energy: -443.726 where: short stacking energy: -167.082 Base-Backbone interact. energy: -0.012 local terms energy: -156.444504 where: bonds (distance) C4'-P energy: -23.741 bonds (distance) P-C4' energy: -23.660 flat angles C4'-P-C4' energy: -30.477 flat angles P-C4'-P energy: -26.097 tors. eta vs tors. theta energy: -52.469 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: 1 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -575.021180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.021180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.457637 (E_RNA) where: Base-Base interactions energy: -425.055 where: short stacking energy: -163.950 Base-Backbone interact. energy: -0.041 local terms energy: -150.361605 where: bonds (distance) C4'-P energy: -27.398 bonds (distance) P-C4' energy: -25.240 flat angles C4'-P-C4' energy: -29.951 flat angles P-C4'-P energy: -23.591 tors. eta vs tors. theta energy: -44.181 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -571.303453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.303453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.563352 (E_RNA) where: Base-Base interactions energy: -417.148 where: short stacking energy: -155.873 Base-Backbone interact. energy: -0.042 local terms energy: -154.373420 where: bonds (distance) C4'-P energy: -28.767 bonds (distance) P-C4' energy: -30.550 flat angles C4'-P-C4' energy: -28.666 flat angles P-C4'-P energy: -21.078 tors. eta vs tors. theta energy: -45.312 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: 6, replica: 5 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -574.826319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.826319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.259116 (E_RNA) where: Base-Base interactions energy: -420.166 where: short stacking energy: -165.665 Base-Backbone interact. energy: -0.415 local terms energy: -154.678392 where: bonds (distance) C4'-P energy: -28.040 bonds (distance) P-C4' energy: -26.395 flat angles C4'-P-C4' energy: -32.515 flat angles P-C4'-P energy: -20.016 tors. eta vs tors. theta energy: -47.713 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: 376 Temperature: 1.200000 Total energy: -567.242485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.242485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.706168 (E_RNA) where: Base-Base interactions energy: -411.341 where: short stacking energy: -157.701 Base-Backbone interact. energy: -0.003 local terms energy: -156.362044 where: bonds (distance) C4'-P energy: -19.147 bonds (distance) P-C4' energy: -30.167 flat angles C4'-P-C4' energy: -33.514 flat angles P-C4'-P energy: -23.788 tors. eta vs tors. theta energy: -49.745 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -500.008676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.008676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.757339 (E_RNA) where: Base-Base interactions energy: -368.110 where: short stacking energy: -133.002 Base-Backbone interact. energy: 2.711 local terms energy: -136.357719 where: bonds (distance) C4'-P energy: -28.110 bonds (distance) P-C4' energy: -18.377 flat angles C4'-P-C4' energy: -34.962 flat angles P-C4'-P energy: -18.315 tors. eta vs tors. theta energy: -36.594 Dist. restrs. and SS energy: 1.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -480.011845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.011845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.773421 (E_RNA) where: Base-Base interactions energy: -367.745 where: short stacking energy: -138.252 Base-Backbone interact. energy: 0.803 local terms energy: -114.307687 where: bonds (distance) C4'-P energy: -13.059 bonds (distance) P-C4' energy: -19.279 flat angles C4'-P-C4' energy: -28.489 flat angles P-C4'-P energy: -16.876 tors. eta vs tors. theta energy: -36.604 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.476 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -480.734723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.734723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.733849 (E_RNA) where: Base-Base interactions energy: -349.681 where: short stacking energy: -130.410 Base-Backbone interact. energy: -1.112 local terms energy: -132.940795 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -28.356 flat angles C4'-P-C4' energy: -22.273 flat angles P-C4'-P energy: -22.182 tors. eta vs tors. theta energy: -36.338 Dist. restrs. and SS energy: 2.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -606.984394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.984394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.086621 (E_RNA) where: Base-Base interactions energy: -440.763 where: short stacking energy: -170.196 Base-Backbone interact. energy: -0.001 local terms energy: -166.322438 where: bonds (distance) C4'-P energy: -29.057 bonds (distance) P-C4' energy: -30.025 flat angles C4'-P-C4' energy: -33.202 flat angles P-C4'-P energy: -23.997 tors. eta vs tors. theta energy: -50.042 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -594.916531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.916531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.274679 (E_RNA) where: Base-Base interactions energy: -428.582 where: short stacking energy: -165.887 Base-Backbone interact. energy: -0.045 local terms energy: -166.647676 where: bonds (distance) C4'-P energy: -29.283 bonds (distance) P-C4' energy: -31.653 flat angles C4'-P-C4' energy: -32.235 flat angles P-C4'-P energy: -23.875 tors. eta vs tors. theta energy: -49.601 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -599.660062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.660062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.989737 (E_RNA) where: Base-Base interactions energy: -435.250 where: short stacking energy: -166.204 Base-Backbone interact. energy: -0.008 local terms energy: -164.731996 where: bonds (distance) C4'-P energy: -29.373 bonds (distance) P-C4' energy: -28.352 flat angles C4'-P-C4' energy: -32.167 flat angles P-C4'-P energy: -24.538 tors. eta vs tors. theta energy: -50.301 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: 1 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -580.643765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.643765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.920640 (E_RNA) where: Base-Base interactions energy: -422.793 where: short stacking energy: -165.859 Base-Backbone interact. energy: -0.001 local terms energy: -158.126796 where: bonds (distance) C4'-P energy: -24.240 bonds (distance) P-C4' energy: -29.777 flat angles C4'-P-C4' energy: -32.990 flat angles P-C4'-P energy: -20.920 tors. eta vs tors. theta energy: -50.200 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: 4 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -581.759258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.759258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.884019 (E_RNA) where: Base-Base interactions energy: -432.567 where: short stacking energy: -167.864 Base-Backbone interact. energy: -0.002 local terms energy: -149.315258 where: bonds (distance) C4'-P energy: -28.172 bonds (distance) P-C4' energy: -22.413 flat angles C4'-P-C4' energy: -27.408 flat angles P-C4'-P energy: -24.697 tors. eta vs tors. theta energy: -46.625 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: 6, replica: 5 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -572.556800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.556800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.740473 (E_RNA) where: Base-Base interactions energy: -425.707 where: short stacking energy: -162.139 Base-Backbone interact. energy: -0.010 local terms energy: -147.022614 where: bonds (distance) C4'-P energy: -22.011 bonds (distance) P-C4' energy: -25.227 flat angles C4'-P-C4' energy: -29.688 flat angles P-C4'-P energy: -20.096 tors. eta vs tors. theta energy: -50.000 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -566.548704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.548704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.174482 (E_RNA) where: Base-Base interactions energy: -422.035 where: short stacking energy: -167.290 Base-Backbone interact. energy: -0.000 local terms energy: -145.138787 where: bonds (distance) C4'-P energy: -21.211 bonds (distance) P-C4' energy: -23.846 flat angles C4'-P-C4' energy: -32.486 flat angles P-C4'-P energy: -17.335 tors. eta vs tors. theta energy: -50.261 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -501.340630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.340630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.899192 (E_RNA) where: Base-Base interactions energy: -365.789 where: short stacking energy: -139.609 Base-Backbone interact. energy: -0.268 local terms energy: -136.842272 where: bonds (distance) C4'-P energy: -22.081 bonds (distance) P-C4' energy: -26.630 flat angles C4'-P-C4' energy: -29.774 flat angles P-C4'-P energy: -17.883 tors. eta vs tors. theta energy: -40.475 Dist. restrs. and SS energy: 1.559 (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: 8 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -487.250238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.250238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.448111 (E_RNA) where: Base-Base interactions energy: -363.114 where: short stacking energy: -130.717 Base-Backbone interact. energy: -0.049 local terms energy: -126.285293 where: bonds (distance) C4'-P energy: -21.657 bonds (distance) P-C4' energy: -20.003 flat angles C4'-P-C4' energy: -30.872 flat angles P-C4'-P energy: -17.027 tors. eta vs tors. theta energy: -36.726 Dist. restrs. and SS energy: 2.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -491.897381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.897381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.793058 (E_RNA) where: Base-Base interactions energy: -359.910 where: short stacking energy: -141.582 Base-Backbone interact. energy: 1.228 local terms energy: -135.110723 where: bonds (distance) C4'-P energy: -17.162 bonds (distance) P-C4' energy: -26.438 flat angles C4'-P-C4' energy: -31.212 flat angles P-C4'-P energy: -24.253 tors. eta vs tors. theta energy: -36.046 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: 1, replica: 10 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -608.345996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.345996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.066671 (E_RNA) where: Base-Base interactions energy: -442.860 where: short stacking energy: -171.025 Base-Backbone interact. energy: -0.001 local terms energy: -166.205027 where: bonds (distance) C4'-P energy: -28.768 bonds (distance) P-C4' energy: -33.635 flat angles C4'-P-C4' energy: -32.610 flat angles P-C4'-P energy: -21.008 tors. eta vs tors. theta energy: -50.183 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -603.601940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.601940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.922610 (E_RNA) where: Base-Base interactions energy: -440.307 where: short stacking energy: -165.628 Base-Backbone interact. energy: -0.001 local terms energy: -163.614565 where: bonds (distance) C4'-P energy: -25.618 bonds (distance) P-C4' energy: -29.710 flat angles C4'-P-C4' energy: -32.328 flat angles P-C4'-P energy: -25.116 tors. eta vs tors. theta energy: -50.843 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: 1 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -594.991785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.991785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.280740 (E_RNA) where: Base-Base interactions energy: -438.123 where: short stacking energy: -165.420 Base-Backbone interact. energy: -0.001 local terms energy: -157.156675 where: bonds (distance) C4'-P energy: -30.696 bonds (distance) P-C4' energy: -24.714 flat angles C4'-P-C4' energy: -29.464 flat angles P-C4'-P energy: -22.277 tors. eta vs tors. theta energy: -50.005 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -591.113805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.113805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.499792 (E_RNA) where: Base-Base interactions energy: -429.272 where: short stacking energy: -166.372 Base-Backbone interact. energy: -0.003 local terms energy: -162.224921 where: bonds (distance) C4'-P energy: -28.577 bonds (distance) P-C4' energy: -28.584 flat angles C4'-P-C4' energy: -30.271 flat angles P-C4'-P energy: -24.538 tors. eta vs tors. theta energy: -50.255 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: 4 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -585.586213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.586213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.506762 (E_RNA) where: Base-Base interactions energy: -429.089 where: short stacking energy: -164.485 Base-Backbone interact. energy: -0.490 local terms energy: -156.928563 where: bonds (distance) C4'-P energy: -25.323 bonds (distance) P-C4' energy: -28.068 flat angles C4'-P-C4' energy: -29.598 flat angles P-C4'-P energy: -23.677 tors. eta vs tors. theta energy: -50.263 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -578.629445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.629445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.331129 (E_RNA) where: Base-Base interactions energy: -419.815 where: short stacking energy: -163.009 Base-Backbone interact. energy: -0.156 local terms energy: -159.359657 where: bonds (distance) C4'-P energy: -25.873 bonds (distance) P-C4' energy: -30.118 flat angles C4'-P-C4' energy: -32.553 flat angles P-C4'-P energy: -23.034 tors. eta vs tors. theta energy: -47.782 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: 6 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -576.342154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.342154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.309720 (E_RNA) where: Base-Base interactions energy: -413.293 where: short stacking energy: -161.758 Base-Backbone interact. energy: -0.218 local terms energy: -163.798072 where: bonds (distance) C4'-P energy: -28.830 bonds (distance) P-C4' energy: -28.145 flat angles C4'-P-C4' energy: -31.378 flat angles P-C4'-P energy: -24.945 tors. eta vs tors. theta energy: -50.500 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -495.454520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.454520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.960114 (E_RNA) where: Base-Base interactions energy: -363.592 where: short stacking energy: -133.792 Base-Backbone interact. energy: 0.422 local terms energy: -133.789787 where: bonds (distance) C4'-P energy: -28.168 bonds (distance) P-C4' energy: -25.643 flat angles C4'-P-C4' energy: -31.142 flat angles P-C4'-P energy: -13.235 tors. eta vs tors. theta energy: -35.603 Dist. restrs. and SS energy: 1.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -490.792854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.792854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.126416 (E_RNA) where: Base-Base interactions energy: -361.082 where: short stacking energy: -133.449 Base-Backbone interact. energy: -0.466 local terms energy: -130.577942 where: bonds (distance) C4'-P energy: -25.312 bonds (distance) P-C4' energy: -15.293 flat angles C4'-P-C4' energy: -30.747 flat angles P-C4'-P energy: -21.048 tors. eta vs tors. theta energy: -38.178 Dist. restrs. and SS energy: 1.334 (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: 378 Temperature: 1.350000 Total energy: -486.106527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.106527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.813498 (E_RNA) where: Base-Base interactions energy: -362.563 where: short stacking energy: -128.453 Base-Backbone interact. energy: -0.251 local terms energy: -124.999043 where: bonds (distance) C4'-P energy: -24.375 bonds (distance) P-C4' energy: -20.607 flat angles C4'-P-C4' energy: -26.900 flat angles P-C4'-P energy: -17.102 tors. eta vs tors. theta energy: -36.015 Dist. restrs. and SS energy: 1.707 (S_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: 379 Temperature: 0.900000 Total energy: -594.994286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.994286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.100455 (E_RNA) where: Base-Base interactions energy: -432.236 where: short stacking energy: -166.231 Base-Backbone interact. energy: -0.156 local terms energy: -162.708130 where: bonds (distance) C4'-P energy: -29.053 bonds (distance) P-C4' energy: -24.237 flat angles C4'-P-C4' energy: -32.517 flat angles P-C4'-P energy: -26.784 tors. eta vs tors. theta energy: -50.117 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: 1 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -600.960344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.960344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.478870 (E_RNA) where: Base-Base interactions energy: -436.697 where: short stacking energy: -168.780 Base-Backbone interact. energy: -0.002 local terms energy: -164.780664 where: bonds (distance) C4'-P energy: -31.029 bonds (distance) P-C4' energy: -31.597 flat angles C4'-P-C4' energy: -29.323 flat angles P-C4'-P energy: -22.529 tors. eta vs tors. theta energy: -50.303 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: 379 Temperature: 1.000000 Total energy: -598.405277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.405277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.532387 (E_RNA) where: Base-Base interactions energy: -440.181 where: short stacking energy: -167.251 Base-Backbone interact. energy: -0.211 local terms energy: -158.140177 where: bonds (distance) C4'-P energy: -29.898 bonds (distance) P-C4' energy: -26.163 flat angles C4'-P-C4' energy: -31.235 flat angles P-C4'-P energy: -22.173 tors. eta vs tors. theta energy: -48.672 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -594.948174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.948174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.108153 (E_RNA) where: Base-Base interactions energy: -442.222 where: short stacking energy: -171.540 Base-Backbone interact. energy: -0.001 local terms energy: -152.885708 where: bonds (distance) C4'-P energy: -17.612 bonds (distance) P-C4' energy: -26.457 flat angles C4'-P-C4' energy: -34.398 flat angles P-C4'-P energy: -25.045 tors. eta vs tors. theta energy: -49.375 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -583.333817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.333817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.046892 (E_RNA) where: Base-Base interactions energy: -431.127 where: short stacking energy: -171.328 Base-Backbone interact. energy: -0.240 local terms energy: -152.680474 where: bonds (distance) C4'-P energy: -19.692 bonds (distance) P-C4' energy: -29.407 flat angles C4'-P-C4' energy: -31.140 flat angles P-C4'-P energy: -22.887 tors. eta vs tors. theta energy: -49.555 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: 6, replica: 5 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -572.498875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.498875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.782140 (E_RNA) where: Base-Base interactions energy: -425.099 where: short stacking energy: -162.642 Base-Backbone interact. energy: -0.001 local terms energy: -147.681610 where: bonds (distance) C4'-P energy: -21.694 bonds (distance) P-C4' energy: -24.725 flat angles C4'-P-C4' energy: -30.085 flat angles P-C4'-P energy: -20.815 tors. eta vs tors. theta energy: -50.364 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -573.305053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.305053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.591144 (E_RNA) where: Base-Base interactions energy: -424.816 where: short stacking energy: -162.487 Base-Backbone interact. energy: -0.002 local terms energy: -148.773977 where: bonds (distance) C4'-P energy: -24.889 bonds (distance) P-C4' energy: -25.721 flat angles C4'-P-C4' energy: -29.430 flat angles P-C4'-P energy: -20.085 tors. eta vs tors. theta energy: -48.649 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -485.616170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.616170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.722352 (E_RNA) where: Base-Base interactions energy: -346.679 where: short stacking energy: -127.745 Base-Backbone interact. energy: 0.323 local terms energy: -141.366228 where: bonds (distance) C4'-P energy: -28.375 bonds (distance) P-C4' energy: -25.366 flat angles C4'-P-C4' energy: -32.846 flat angles P-C4'-P energy: -16.848 tors. eta vs tors. theta energy: -37.930 Dist. restrs. and SS energy: 2.106 (S_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: 379 Temperature: 1.300000 Total energy: -496.432718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.432718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.139848 (E_RNA) where: Base-Base interactions energy: -367.516 where: short stacking energy: -137.196 Base-Backbone interact. energy: 0.867 local terms energy: -131.490049 where: bonds (distance) C4'-P energy: -26.180 bonds (distance) P-C4' energy: -17.243 flat angles C4'-P-C4' energy: -31.668 flat angles P-C4'-P energy: -17.897 tors. eta vs tors. theta energy: -38.502 Dist. restrs. and SS energy: 1.707 (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: 8 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -485.980647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.980647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.350016 (E_RNA) where: Base-Base interactions energy: -355.650 where: short stacking energy: -131.939 Base-Backbone interact. energy: 1.921 local terms energy: -133.620848 where: bonds (distance) C4'-P energy: -25.694 bonds (distance) P-C4' energy: -28.052 flat angles C4'-P-C4' energy: -26.285 flat angles P-C4'-P energy: -17.607 tors. eta vs tors. theta energy: -35.983 Dist. restrs. and SS energy: 1.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -605.346277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.346277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.493562 (E_RNA) where: Base-Base interactions energy: -430.631 where: short stacking energy: -166.128 Base-Backbone interact. energy: -0.003 local terms energy: -174.859704 where: bonds (distance) C4'-P energy: -31.008 bonds (distance) P-C4' energy: -31.921 flat angles C4'-P-C4' energy: -34.525 flat angles P-C4'-P energy: -26.422 tors. eta vs tors. theta energy: -50.984 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: 10 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -606.997628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.997628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.075343 (E_RNA) where: Base-Base interactions energy: -435.108 where: short stacking energy: -162.482 Base-Backbone interact. energy: -0.156 local terms energy: -171.811096 where: bonds (distance) C4'-P energy: -30.517 bonds (distance) P-C4' energy: -32.771 flat angles C4'-P-C4' energy: -33.527 flat angles P-C4'-P energy: -25.193 tors. eta vs tors. theta energy: -49.803 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -590.587007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.587007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.799722 (E_RNA) where: Base-Base interactions energy: -431.420 where: short stacking energy: -171.254 Base-Backbone interact. energy: -0.028 local terms energy: -159.351500 where: bonds (distance) C4'-P energy: -27.424 bonds (distance) P-C4' energy: -26.131 flat angles C4'-P-C4' energy: -34.050 flat angles P-C4'-P energy: -22.566 tors. eta vs tors. theta energy: -49.182 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: 4 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -599.564158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.564158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.756677 (E_RNA) where: Base-Base interactions energy: -442.624 where: short stacking energy: -175.893 Base-Backbone interact. energy: -0.006 local terms energy: -157.126543 where: bonds (distance) C4'-P energy: -22.644 bonds (distance) P-C4' energy: -29.783 flat angles C4'-P-C4' energy: -30.611 flat angles P-C4'-P energy: -23.815 tors. eta vs tors. theta energy: -50.273 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -579.280749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.280749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.445560 (E_RNA) where: Base-Base interactions energy: -429.257 where: short stacking energy: -168.573 Base-Backbone interact. energy: -0.038 local terms energy: -150.150141 where: bonds (distance) C4'-P energy: -24.478 bonds (distance) P-C4' energy: -30.909 flat angles C4'-P-C4' energy: -28.666 flat angles P-C4'-P energy: -18.199 tors. eta vs tors. theta energy: -47.898 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: 9 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -574.213702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.213702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.731222 (E_RNA) where: Base-Base interactions energy: -428.166 where: short stacking energy: -163.967 Base-Backbone interact. energy: -0.002 local terms energy: -146.563292 where: bonds (distance) C4'-P energy: -20.175 bonds (distance) P-C4' energy: -29.775 flat angles C4'-P-C4' energy: -26.421 flat angles P-C4'-P energy: -21.947 tors. eta vs tors. theta energy: -48.245 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -565.058346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.058346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.334625 (E_RNA) where: Base-Base interactions energy: -423.310 where: short stacking energy: -164.375 Base-Backbone interact. energy: -0.001 local terms energy: -142.024194 where: bonds (distance) C4'-P energy: -26.275 bonds (distance) P-C4' energy: -10.763 flat angles C4'-P-C4' energy: -32.434 flat angles P-C4'-P energy: -22.050 tors. eta vs tors. theta energy: -50.502 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: 3 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -499.082622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.082622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.403028 (E_RNA) where: Base-Base interactions energy: -375.943 where: short stacking energy: -133.261 Base-Backbone interact. energy: -0.078 local terms energy: -126.382433 where: bonds (distance) C4'-P energy: -15.275 bonds (distance) P-C4' energy: -26.908 flat angles C4'-P-C4' energy: -27.684 flat angles P-C4'-P energy: -18.287 tors. eta vs tors. theta energy: -38.229 Dist. restrs. and SS energy: 3.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -491.179813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.179813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.925120 (E_RNA) where: Base-Base interactions energy: -361.011 where: short stacking energy: -146.443 Base-Backbone interact. energy: 0.701 local terms energy: -133.614880 where: bonds (distance) C4'-P energy: -15.489 bonds (distance) P-C4' energy: -28.776 flat angles C4'-P-C4' energy: -33.404 flat angles P-C4'-P energy: -20.617 tors. eta vs tors. theta energy: -35.330 Dist. restrs. and SS energy: 2.745 (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: 2 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -491.745872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.745872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.675090 (E_RNA) where: Base-Base interactions energy: -360.456 where: short stacking energy: -133.918 Base-Backbone interact. energy: 2.313 local terms energy: -135.532898 where: bonds (distance) C4'-P energy: -27.437 bonds (distance) P-C4' energy: -25.516 flat angles C4'-P-C4' energy: -22.525 flat angles P-C4'-P energy: -23.087 tors. eta vs tors. theta energy: -36.967 Dist. restrs. and SS energy: 1.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -605.734957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.734957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.963114 (E_RNA) where: Base-Base interactions energy: -437.636 where: short stacking energy: -168.865 Base-Backbone interact. energy: -0.280 local terms energy: -168.047257 where: bonds (distance) C4'-P energy: -29.713 bonds (distance) P-C4' energy: -32.699 flat angles C4'-P-C4' energy: -33.475 flat angles P-C4'-P energy: -22.668 tors. eta vs tors. theta energy: -49.492 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: 7 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -599.220181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.220181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.441680 (E_RNA) where: Base-Base interactions energy: -442.415 where: short stacking energy: -170.590 Base-Backbone interact. energy: -0.005 local terms energy: -157.021621 where: bonds (distance) C4'-P energy: -27.059 bonds (distance) P-C4' energy: -29.318 flat angles C4'-P-C4' energy: -29.315 flat angles P-C4'-P energy: -22.762 tors. eta vs tors. theta energy: -48.568 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -591.107625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.107625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.408646 (E_RNA) where: Base-Base interactions energy: -428.704 where: short stacking energy: -163.786 Base-Backbone interact. energy: -0.001 local terms energy: -162.702719 where: bonds (distance) C4'-P energy: -29.381 bonds (distance) P-C4' energy: -27.619 flat angles C4'-P-C4' energy: -32.122 flat angles P-C4'-P energy: -24.546 tors. eta vs tors. theta energy: -49.035 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: 5 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -584.897360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.897360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.197182 (E_RNA) where: Base-Base interactions energy: -421.645 where: short stacking energy: -167.887 Base-Backbone interact. energy: -0.013 local terms energy: -163.577758 where: bonds (distance) C4'-P energy: -27.681 bonds (distance) P-C4' energy: -35.079 flat angles C4'-P-C4' energy: -31.588 flat angles P-C4'-P energy: -20.024 tors. eta vs tors. theta energy: -49.205 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -572.467870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.467870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.863305 (E_RNA) where: Base-Base interactions energy: -426.838 where: short stacking energy: -167.338 Base-Backbone interact. energy: -0.001 local terms energy: -146.024581 where: bonds (distance) C4'-P energy: -19.805 bonds (distance) P-C4' energy: -23.143 flat angles C4'-P-C4' energy: -31.953 flat angles P-C4'-P energy: -24.654 tors. eta vs tors. theta energy: -46.470 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -574.930298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.930298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.527771 (E_RNA) where: Base-Base interactions energy: -422.786 where: short stacking energy: -169.845 Base-Backbone interact. energy: -0.158 local terms energy: -152.725993 where: bonds (distance) C4'-P energy: -26.554 bonds (distance) P-C4' energy: -27.280 flat angles C4'-P-C4' energy: -32.609 flat angles P-C4'-P energy: -17.935 tors. eta vs tors. theta energy: -48.349 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -572.060099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.060099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.630419 (E_RNA) where: Base-Base interactions energy: -413.383 where: short stacking energy: -158.414 Base-Backbone interact. energy: -0.003 local terms energy: -159.243980 where: bonds (distance) C4'-P energy: -27.159 bonds (distance) P-C4' energy: -25.182 flat angles C4'-P-C4' energy: -28.864 flat angles P-C4'-P energy: -28.888 tors. eta vs tors. theta energy: -49.150 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: 8, replica: 8 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -500.143457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.143457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.229598 (E_RNA) where: Base-Base interactions energy: -380.581 where: short stacking energy: -141.538 Base-Backbone interact. energy: 0.580 local terms energy: -121.227991 where: bonds (distance) C4'-P energy: -7.933 bonds (distance) P-C4' energy: -26.221 flat angles C4'-P-C4' energy: -34.079 flat angles P-C4'-P energy: -16.695 tors. eta vs tors. theta energy: -36.300 Dist. restrs. and SS energy: 1.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -486.048894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.048894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.983371 (E_RNA) where: Base-Base interactions energy: -370.381 where: short stacking energy: -143.188 Base-Backbone interact. energy: 2.899 local terms energy: -120.501014 where: bonds (distance) C4'-P energy: -14.108 bonds (distance) P-C4' energy: -21.356 flat angles C4'-P-C4' energy: -32.335 flat angles P-C4'-P energy: -17.108 tors. eta vs tors. theta energy: -35.593 Dist. restrs. and SS energy: 1.934 (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: 2 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -483.523073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.523073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.595746 (E_RNA) where: Base-Base interactions energy: -356.929 where: short stacking energy: -130.295 Base-Backbone interact. energy: -0.048 local terms energy: -128.618512 where: bonds (distance) C4'-P energy: -22.239 bonds (distance) P-C4' energy: -21.564 flat angles C4'-P-C4' energy: -26.520 flat angles P-C4'-P energy: -20.369 tors. eta vs tors. theta energy: -37.926 Dist. restrs. and SS energy: 2.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -606.714127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.714127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.128894 (E_RNA) where: Base-Base interactions energy: -439.379 where: short stacking energy: -173.641 Base-Backbone interact. energy: -0.007 local terms energy: -167.742539 where: bonds (distance) C4'-P energy: -29.761 bonds (distance) P-C4' energy: -29.658 flat angles C4'-P-C4' energy: -32.799 flat angles P-C4'-P energy: -22.898 tors. eta vs tors. theta energy: -52.625 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -596.621252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.621252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.968444 (E_RNA) where: Base-Base interactions energy: -435.127 where: short stacking energy: -167.973 Base-Backbone interact. energy: -0.007 local terms energy: -161.835063 where: bonds (distance) C4'-P energy: -26.919 bonds (distance) P-C4' energy: -31.414 flat angles C4'-P-C4' energy: -31.927 flat angles P-C4'-P energy: -21.590 tors. eta vs tors. theta energy: -49.985 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -602.151590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.151590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.303910 (E_RNA) where: Base-Base interactions energy: -439.431 where: short stacking energy: -169.170 Base-Backbone interact. energy: -0.089 local terms energy: -162.783817 where: bonds (distance) C4'-P energy: -28.358 bonds (distance) P-C4' energy: -28.243 flat angles C4'-P-C4' energy: -36.211 flat angles P-C4'-P energy: -20.768 tors. eta vs tors. theta energy: -49.204 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: 10 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -585.964980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.964980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.175679 (E_RNA) where: Base-Base interactions energy: -438.664 where: short stacking energy: -168.367 Base-Backbone interact. energy: -0.002 local terms energy: -147.509846 where: bonds (distance) C4'-P energy: -22.077 bonds (distance) P-C4' energy: -22.555 flat angles C4'-P-C4' energy: -28.587 flat angles P-C4'-P energy: -24.550 tors. eta vs tors. theta energy: -49.741 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -583.923022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.923022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.256202 (E_RNA) where: Base-Base interactions energy: -419.068 where: short stacking energy: -164.784 Base-Backbone interact. energy: -0.001 local terms energy: -165.187027 where: bonds (distance) C4'-P energy: -26.710 bonds (distance) P-C4' energy: -26.924 flat angles C4'-P-C4' energy: -33.971 flat angles P-C4'-P energy: -28.223 tors. eta vs tors. theta energy: -49.360 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -565.064451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.064451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.003244 (E_RNA) where: Base-Base interactions energy: -417.081 where: short stacking energy: -159.096 Base-Backbone interact. energy: -0.000 local terms energy: -148.922180 where: bonds (distance) C4'-P energy: -21.130 bonds (distance) P-C4' energy: -27.819 flat angles C4'-P-C4' energy: -31.998 flat angles P-C4'-P energy: -18.532 tors. eta vs tors. theta energy: -49.444 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -563.215153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.215153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.112968 (E_RNA) where: Base-Base interactions energy: -426.050 where: short stacking energy: -169.183 Base-Backbone interact. energy: -0.001 local terms energy: -138.062179 where: bonds (distance) C4'-P energy: -27.805 bonds (distance) P-C4' energy: -18.636 flat angles C4'-P-C4' energy: -26.986 flat angles P-C4'-P energy: -16.795 tors. eta vs tors. theta energy: -47.841 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -513.284388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.284388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.923823 (E_RNA) where: Base-Base interactions energy: -390.750 where: short stacking energy: -147.263 Base-Backbone interact. energy: 1.904 local terms energy: -125.078299 where: bonds (distance) C4'-P energy: -18.250 bonds (distance) P-C4' energy: -26.401 flat angles C4'-P-C4' energy: -25.072 flat angles P-C4'-P energy: -16.769 tors. eta vs tors. theta energy: -38.586 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: 9, replica: 3 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -487.666053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.666053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.685576 (E_RNA) where: Base-Base interactions energy: -354.730 where: short stacking energy: -133.065 Base-Backbone interact. energy: 0.143 local terms energy: -135.098148 where: bonds (distance) C4'-P energy: -24.802 bonds (distance) P-C4' energy: -23.371 flat angles C4'-P-C4' energy: -25.794 flat angles P-C4'-P energy: -22.325 tors. eta vs tors. theta energy: -38.805 Dist. restrs. and SS energy: 2.020 (S_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: 382 Temperature: 1.350000 Total energy: -481.892428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.892428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.386274 (E_RNA) where: Base-Base interactions energy: -353.868 where: short stacking energy: -128.149 Base-Backbone interact. energy: -0.092 local terms energy: -129.426447 where: bonds (distance) C4'-P energy: -25.717 bonds (distance) P-C4' energy: -26.490 flat angles C4'-P-C4' energy: -23.674 flat angles P-C4'-P energy: -17.423 tors. eta vs tors. theta energy: -36.122 Dist. restrs. and SS energy: 1.494 (S_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: 383 Temperature: 0.900000 Total energy: -609.028013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.028013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.138027 (E_RNA) where: Base-Base interactions energy: -433.896 where: short stacking energy: -169.950 Base-Backbone interact. energy: -0.000 local terms energy: -175.242093 where: bonds (distance) C4'-P energy: -29.173 bonds (distance) P-C4' energy: -32.481 flat angles C4'-P-C4' energy: -32.372 flat angles P-C4'-P energy: -29.060 tors. eta vs tors. theta energy: -52.156 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: 5 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -605.728218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.728218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.793388 (E_RNA) where: Base-Base interactions energy: -438.713 where: short stacking energy: -171.213 Base-Backbone interact. energy: -0.001 local terms energy: -167.400128 where: bonds (distance) C4'-P energy: -25.477 bonds (distance) P-C4' energy: -30.855 flat angles C4'-P-C4' energy: -33.524 flat angles P-C4'-P energy: -25.980 tors. eta vs tors. theta energy: -51.564 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.321 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -589.751551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.751551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.465037 (E_RNA) where: Base-Base interactions energy: -434.949 where: short stacking energy: -168.276 Base-Backbone interact. energy: -0.005 local terms energy: -155.511368 where: bonds (distance) C4'-P energy: -24.814 bonds (distance) P-C4' energy: -27.807 flat angles C4'-P-C4' energy: -30.070 flat angles P-C4'-P energy: -22.787 tors. eta vs tors. theta energy: -50.034 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: 6 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -586.937325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.937325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.206676 (E_RNA) where: Base-Base interactions energy: -425.804 where: short stacking energy: -168.171 Base-Backbone interact. energy: -0.005 local terms energy: -161.397668 where: bonds (distance) C4'-P energy: -25.486 bonds (distance) P-C4' energy: -30.901 flat angles C4'-P-C4' energy: -31.904 flat angles P-C4'-P energy: -21.702 tors. eta vs tors. theta energy: -51.406 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: 10 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -574.980270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.980270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.118515 (E_RNA) where: Base-Base interactions energy: -431.894 where: short stacking energy: -162.053 Base-Backbone interact. energy: -0.001 local terms energy: -143.223719 where: bonds (distance) C4'-P energy: -20.315 bonds (distance) P-C4' energy: -25.933 flat angles C4'-P-C4' energy: -27.890 flat angles P-C4'-P energy: -20.422 tors. eta vs tors. theta energy: -48.664 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: 9 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -573.391772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.391772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.851905 (E_RNA) where: Base-Base interactions energy: -429.364 where: short stacking energy: -167.091 Base-Backbone interact. energy: -0.002 local terms energy: -144.825630 where: bonds (distance) C4'-P energy: -25.126 bonds (distance) P-C4' energy: -23.604 flat angles C4'-P-C4' energy: -26.830 flat angles P-C4'-P energy: -21.852 tors. eta vs tors. theta energy: -47.414 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.340 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -556.093955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.093955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.864139 (E_RNA) where: Base-Base interactions energy: -412.766 where: short stacking energy: -152.596 Base-Backbone interact. energy: -0.001 local terms energy: -144.096873 where: bonds (distance) C4'-P energy: -19.880 bonds (distance) P-C4' energy: -30.854 flat angles C4'-P-C4' energy: -25.387 flat angles P-C4'-P energy: -21.885 tors. eta vs tors. theta energy: -46.091 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: 3 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -484.233073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.233073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.965576 (E_RNA) where: Base-Base interactions energy: -363.044 where: short stacking energy: -135.241 Base-Backbone interact. energy: -0.189 local terms energy: -123.732150 where: bonds (distance) C4'-P energy: -17.462 bonds (distance) P-C4' energy: -23.647 flat angles C4'-P-C4' energy: -28.490 flat angles P-C4'-P energy: -16.907 tors. eta vs tors. theta energy: -37.226 Dist. restrs. and SS energy: 2.733 (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: 383 Temperature: 1.300000 Total energy: -496.567750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.567750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.457736 (E_RNA) where: Base-Base interactions energy: -361.432 where: short stacking energy: -135.845 Base-Backbone interact. energy: 2.310 local terms energy: -138.335585 where: bonds (distance) C4'-P energy: -21.997 bonds (distance) P-C4' energy: -29.473 flat angles C4'-P-C4' energy: -31.489 flat angles P-C4'-P energy: -16.745 tors. eta vs tors. theta energy: -38.631 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -449.491712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.491712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.182089 (E_RNA) where: Base-Base interactions energy: -331.386 where: short stacking energy: -121.440 Base-Backbone interact. energy: 5.873 local terms energy: -127.669547 where: bonds (distance) C4'-P energy: -23.842 bonds (distance) P-C4' energy: -23.551 flat angles C4'-P-C4' energy: -26.919 flat angles P-C4'-P energy: -18.116 tors. eta vs tors. theta energy: -35.242 Dist. restrs. and SS energy: 3.690 (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: 5 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -605.402043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.402043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.662048 (E_RNA) where: Base-Base interactions energy: -441.212 where: short stacking energy: -172.607 Base-Backbone interact. energy: -0.157 local terms energy: -164.293229 where: bonds (distance) C4'-P energy: -23.569 bonds (distance) P-C4' energy: -29.770 flat angles C4'-P-C4' energy: -34.464 flat angles P-C4'-P energy: -25.950 tors. eta vs tors. theta energy: -50.540 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: 384 Temperature: 0.950000 Total energy: -601.477546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.477546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.745907 (E_RNA) where: Base-Base interactions energy: -434.946 where: short stacking energy: -170.353 Base-Backbone interact. energy: -0.000 local terms energy: -166.944513 where: bonds (distance) C4'-P energy: -26.447 bonds (distance) P-C4' energy: -30.869 flat angles C4'-P-C4' energy: -32.407 flat angles P-C4'-P energy: -26.593 tors. eta vs tors. theta energy: -50.629 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -593.925182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.925182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.030298 (E_RNA) where: Base-Base interactions energy: -433.541 where: short stacking energy: -163.924 Base-Backbone interact. energy: -0.007 local terms energy: -160.483137 where: bonds (distance) C4'-P energy: -28.524 bonds (distance) P-C4' energy: -27.129 flat angles C4'-P-C4' energy: -31.198 flat angles P-C4'-P energy: -24.044 tors. eta vs tors. theta energy: -49.589 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: 4, replica: 1 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -590.356746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.356746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.239255 (E_RNA) where: Base-Base interactions energy: -431.466 where: short stacking energy: -168.671 Base-Backbone interact. energy: -0.156 local terms energy: -159.617134 where: bonds (distance) C4'-P energy: -32.117 bonds (distance) P-C4' energy: -22.231 flat angles C4'-P-C4' energy: -33.637 flat angles P-C4'-P energy: -22.048 tors. eta vs tors. theta energy: -49.585 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: 5, replica: 9 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -593.649074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.649074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.777367 (E_RNA) where: Base-Base interactions energy: -430.245 where: short stacking energy: -165.341 Base-Backbone interact. energy: -0.000 local terms energy: -163.531716 where: bonds (distance) C4'-P energy: -19.928 bonds (distance) P-C4' energy: -31.651 flat angles C4'-P-C4' energy: -36.078 flat angles P-C4'-P energy: -26.702 tors. eta vs tors. theta energy: -49.172 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: 384 Temperature: 1.150000 Total energy: -561.336294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.336294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.491960 (E_RNA) where: Base-Base interactions energy: -414.098 where: short stacking energy: -164.390 Base-Backbone interact. energy: -0.631 local terms energy: -146.763249 where: bonds (distance) C4'-P energy: -16.069 bonds (distance) P-C4' energy: -30.889 flat angles C4'-P-C4' energy: -30.036 flat angles P-C4'-P energy: -20.316 tors. eta vs tors. theta energy: -49.454 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -515.501474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.501474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.819865 (E_RNA) where: Base-Base interactions energy: -382.196 where: short stacking energy: -139.184 Base-Backbone interact. energy: 2.848 local terms energy: -136.471352 where: bonds (distance) C4'-P energy: -22.956 bonds (distance) P-C4' energy: -32.239 flat angles C4'-P-C4' energy: -24.324 flat angles P-C4'-P energy: -19.560 tors. eta vs tors. theta energy: -37.392 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -547.332118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.332118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.618532 (E_RNA) where: Base-Base interactions energy: -408.941 where: short stacking energy: -158.961 Base-Backbone interact. energy: -0.164 local terms energy: -138.513334 where: bonds (distance) C4'-P energy: -15.648 bonds (distance) P-C4' energy: -24.606 flat angles C4'-P-C4' energy: -27.952 flat angles P-C4'-P energy: -20.708 tors. eta vs tors. theta energy: -49.600 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -498.017832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.017832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.541257 (E_RNA) where: Base-Base interactions energy: -369.867 where: short stacking energy: -129.236 Base-Backbone interact. energy: -1.053 local terms energy: -127.620321 where: bonds (distance) C4'-P energy: -24.172 bonds (distance) P-C4' energy: -26.145 flat angles C4'-P-C4' energy: -28.296 flat angles P-C4'-P energy: -13.445 tors. eta vs tors. theta energy: -35.563 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -478.399188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.399188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.582282 (E_RNA) where: Base-Base interactions energy: -352.392 where: short stacking energy: -132.936 Base-Backbone interact. energy: 0.148 local terms energy: -127.338416 where: bonds (distance) C4'-P energy: -21.562 bonds (distance) P-C4' energy: -22.947 flat angles C4'-P-C4' energy: -26.653 flat angles P-C4'-P energy: -19.405 tors. eta vs tors. theta energy: -36.770 Dist. restrs. and SS energy: 1.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -612.199218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.199218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.351557 (E_RNA) where: Base-Base interactions energy: -441.011 where: short stacking energy: -173.741 Base-Backbone interact. energy: -0.001 local terms energy: -171.338955 where: bonds (distance) C4'-P energy: -30.474 bonds (distance) P-C4' energy: -31.083 flat angles C4'-P-C4' energy: -34.447 flat angles P-C4'-P energy: -23.478 tors. eta vs tors. theta energy: -51.857 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: 7 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -594.086731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.086731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.203286 (E_RNA) where: Base-Base interactions energy: -431.367 where: short stacking energy: -166.193 Base-Backbone interact. energy: -0.003 local terms energy: -162.833086 where: bonds (distance) C4'-P energy: -30.790 bonds (distance) P-C4' energy: -31.245 flat angles C4'-P-C4' energy: -27.701 flat angles P-C4'-P energy: -24.782 tors. eta vs tors. theta energy: -48.315 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: 3, replica: 6 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -598.952086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.952086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.506572 (E_RNA) where: Base-Base interactions energy: -437.898 where: short stacking energy: -167.320 Base-Backbone interact. energy: -0.128 local terms energy: -161.480979 where: bonds (distance) C4'-P energy: -29.844 bonds (distance) P-C4' energy: -27.580 flat angles C4'-P-C4' energy: -31.824 flat angles P-C4'-P energy: -23.994 tors. eta vs tors. theta energy: -48.239 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: 4, replica: 9 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -586.139500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.139500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.929612 (E_RNA) where: Base-Base interactions energy: -435.126 where: short stacking energy: -169.014 Base-Backbone interact. energy: -0.002 local terms energy: -151.801947 where: bonds (distance) C4'-P energy: -23.706 bonds (distance) P-C4' energy: -26.993 flat angles C4'-P-C4' energy: -30.567 flat angles P-C4'-P energy: -21.545 tors. eta vs tors. theta energy: -48.991 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -586.214633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.214633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.462216 (E_RNA) where: Base-Base interactions energy: -434.583 where: short stacking energy: -167.187 Base-Backbone interact. energy: -0.003 local terms energy: -152.273777 where: bonds (distance) C4'-P energy: -21.311 bonds (distance) P-C4' energy: -30.000 flat angles C4'-P-C4' energy: -28.697 flat angles P-C4'-P energy: -24.253 tors. eta vs tors. theta energy: -48.012 Dist. restrs. and SS energy: 0.248 (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: 10 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -546.717464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.717464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.185836 (E_RNA) where: Base-Base interactions energy: -411.130 where: short stacking energy: -158.332 Base-Backbone interact. energy: -0.002 local terms energy: -136.053814 where: bonds (distance) C4'-P energy: -22.843 bonds (distance) P-C4' energy: -27.769 flat angles C4'-P-C4' energy: -25.031 flat angles P-C4'-P energy: -16.965 tors. eta vs tors. theta energy: -43.445 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: 3 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -515.888579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.888579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.778059 (E_RNA) where: Base-Base interactions energy: -387.670 where: short stacking energy: -139.727 Base-Backbone interact. energy: -0.001 local terms energy: -129.107217 where: bonds (distance) C4'-P energy: -22.871 bonds (distance) P-C4' energy: -23.111 flat angles C4'-P-C4' energy: -26.382 flat angles P-C4'-P energy: -20.438 tors. eta vs tors. theta energy: -36.305 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -551.867778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.867778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.303440 (E_RNA) where: Base-Base interactions energy: -413.033 where: short stacking energy: -158.573 Base-Backbone interact. energy: -0.119 local terms energy: -139.151323 where: bonds (distance) C4'-P energy: -15.248 bonds (distance) P-C4' energy: -27.740 flat angles C4'-P-C4' energy: -25.842 flat angles P-C4'-P energy: -20.471 tors. eta vs tors. theta energy: -49.850 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -492.454642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.454642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.068134 (E_RNA) where: Base-Base interactions energy: -364.792 where: short stacking energy: -145.941 Base-Backbone interact. energy: 0.316 local terms energy: -130.592294 where: bonds (distance) C4'-P energy: -28.058 bonds (distance) P-C4' energy: -25.016 flat angles C4'-P-C4' energy: -20.916 flat angles P-C4'-P energy: -19.698 tors. eta vs tors. theta energy: -36.905 Dist. restrs. and SS energy: 2.613 (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: 2 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -477.447143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.447143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.700374 (E_RNA) where: Base-Base interactions energy: -357.072 where: short stacking energy: -133.327 Base-Backbone interact. energy: 0.434 local terms energy: -122.062006 where: bonds (distance) C4'-P energy: -22.692 bonds (distance) P-C4' energy: -25.194 flat angles C4'-P-C4' energy: -21.638 flat angles P-C4'-P energy: -18.677 tors. eta vs tors. theta energy: -33.861 Dist. restrs. and SS energy: 1.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -605.009972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.009972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.289966 (E_RNA) where: Base-Base interactions energy: -447.380 where: short stacking energy: -173.479 Base-Backbone interact. energy: -0.001 local terms energy: -157.909263 where: bonds (distance) C4'-P energy: -22.456 bonds (distance) P-C4' energy: -26.570 flat angles C4'-P-C4' energy: -32.998 flat angles P-C4'-P energy: -23.651 tors. eta vs tors. theta energy: -52.234 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: 386 Temperature: 0.950000 Total energy: -604.818001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.818001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.006445 (E_RNA) where: Base-Base interactions energy: -443.306 where: short stacking energy: -172.982 Base-Backbone interact. energy: -0.001 local terms energy: -161.698888 where: bonds (distance) C4'-P energy: -24.998 bonds (distance) P-C4' energy: -25.131 flat angles C4'-P-C4' energy: -34.955 flat angles P-C4'-P energy: -25.283 tors. eta vs tors. theta energy: -51.332 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: 9 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -581.271821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.271821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.390668 (E_RNA) where: Base-Base interactions energy: -430.281 where: short stacking energy: -160.785 Base-Backbone interact. energy: -0.021 local terms energy: -152.587388 where: bonds (distance) C4'-P energy: -22.425 bonds (distance) P-C4' energy: -29.894 flat angles C4'-P-C4' energy: -28.978 flat angles P-C4'-P energy: -23.784 tors. eta vs tors. theta energy: -47.506 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.499 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -587.221317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.221317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.546876 (E_RNA) where: Base-Base interactions energy: -428.853 where: short stacking energy: -162.097 Base-Backbone interact. energy: -0.001 local terms energy: -158.692821 where: bonds (distance) C4'-P energy: -25.080 bonds (distance) P-C4' energy: -28.661 flat angles C4'-P-C4' energy: -32.999 flat angles P-C4'-P energy: -21.492 tors. eta vs tors. theta energy: -50.461 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: 10 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -572.314443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.314443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.403825 (E_RNA) where: Base-Base interactions energy: -429.672 where: short stacking energy: -162.861 Base-Backbone interact. energy: -0.001 local terms energy: -142.731187 where: bonds (distance) C4'-P energy: -22.802 bonds (distance) P-C4' energy: -19.816 flat angles C4'-P-C4' energy: -28.460 flat angles P-C4'-P energy: -24.337 tors. eta vs tors. theta energy: -47.317 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -581.251646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.251646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.796150 (E_RNA) where: Base-Base interactions energy: -421.686 where: short stacking energy: -164.444 Base-Backbone interact. energy: -0.003 local terms energy: -160.107182 where: bonds (distance) C4'-P energy: -27.514 bonds (distance) P-C4' energy: -25.041 flat angles C4'-P-C4' energy: -34.851 flat angles P-C4'-P energy: -23.604 tors. eta vs tors. theta energy: -49.097 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: 4 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -558.774317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.774317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.235088 (E_RNA) where: Base-Base interactions energy: -407.888 where: short stacking energy: -155.587 Base-Backbone interact. energy: -0.729 local terms energy: -150.618364 where: bonds (distance) C4'-P energy: -29.578 bonds (distance) P-C4' energy: -25.243 flat angles C4'-P-C4' energy: -24.544 flat angles P-C4'-P energy: -23.376 tors. eta vs tors. theta energy: -47.877 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: 3 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -501.589701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.589701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.566638 (E_RNA) where: Base-Base interactions energy: -383.770 where: short stacking energy: -145.577 Base-Backbone interact. energy: -0.218 local terms energy: -118.578002 where: bonds (distance) C4'-P energy: -24.608 bonds (distance) P-C4' energy: -13.028 flat angles C4'-P-C4' energy: -23.973 flat angles P-C4'-P energy: -18.641 tors. eta vs tors. theta energy: -38.328 Dist. restrs. and SS energy: 0.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -490.848134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.848134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.386336 (E_RNA) where: Base-Base interactions energy: -369.500 where: short stacking energy: -137.338 Base-Backbone interact. energy: 0.266 local terms energy: -123.152469 where: bonds (distance) C4'-P energy: -19.679 bonds (distance) P-C4' energy: -25.162 flat angles C4'-P-C4' energy: -27.922 flat angles P-C4'-P energy: -14.221 tors. eta vs tors. theta energy: -36.167 Dist. restrs. and SS energy: 1.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -468.535815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.535815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.887705 (E_RNA) where: Base-Base interactions energy: -358.437 where: short stacking energy: -134.968 Base-Backbone interact. energy: -0.224 local terms energy: -111.226796 where: bonds (distance) C4'-P energy: -23.842 bonds (distance) P-C4' energy: -22.341 flat angles C4'-P-C4' energy: -14.927 flat angles P-C4'-P energy: -17.029 tors. eta vs tors. theta energy: -33.087 Dist. restrs. and SS energy: 1.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -608.865347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.865347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.078212 (E_RNA) where: Base-Base interactions energy: -441.797 where: short stacking energy: -170.027 Base-Backbone interact. energy: -0.000 local terms energy: -167.280666 where: bonds (distance) C4'-P energy: -26.889 bonds (distance) P-C4' energy: -33.326 flat angles C4'-P-C4' energy: -32.336 flat angles P-C4'-P energy: -23.470 tors. eta vs tors. theta energy: -51.259 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: 387 Temperature: 0.950000 Total energy: -599.150928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.150928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.401969 (E_RNA) where: Base-Base interactions energy: -438.819 where: short stacking energy: -169.673 Base-Backbone interact. energy: -0.279 local terms energy: -160.950298 where: bonds (distance) C4'-P energy: -30.504 bonds (distance) P-C4' energy: -24.010 flat angles C4'-P-C4' energy: -29.672 flat angles P-C4'-P energy: -27.269 tors. eta vs tors. theta energy: -49.496 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.647 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -594.338824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.338824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.450119 (E_RNA) where: Base-Base interactions energy: -427.778 where: short stacking energy: -166.832 Base-Backbone interact. energy: -0.001 local terms energy: -166.671159 where: bonds (distance) C4'-P energy: -32.466 bonds (distance) P-C4' energy: -29.550 flat angles C4'-P-C4' energy: -30.175 flat angles P-C4'-P energy: -25.311 tors. eta vs tors. theta energy: -49.170 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -588.214335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.214335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.840473 (E_RNA) where: Base-Base interactions energy: -437.762 where: short stacking energy: -168.238 Base-Backbone interact. energy: -0.001 local terms energy: -151.077446 where: bonds (distance) C4'-P energy: -22.732 bonds (distance) P-C4' energy: -22.518 flat angles C4'-P-C4' energy: -31.920 flat angles P-C4'-P energy: -23.788 tors. eta vs tors. theta energy: -50.120 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: 5, replica: 10 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -570.553748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.553748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.123523 (E_RNA) where: Base-Base interactions energy: -425.008 where: short stacking energy: -164.689 Base-Backbone interact. energy: -0.290 local terms energy: -145.825628 where: bonds (distance) C4'-P energy: -27.053 bonds (distance) P-C4' energy: -21.109 flat angles C4'-P-C4' energy: -29.885 flat angles P-C4'-P energy: -22.063 tors. eta vs tors. theta energy: -45.717 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: 4 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -565.153571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.153571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.594708 (E_RNA) where: Base-Base interactions energy: -419.667 where: short stacking energy: -164.794 Base-Backbone interact. energy: -0.012 local terms energy: -145.915857 where: bonds (distance) C4'-P energy: -21.278 bonds (distance) P-C4' energy: -25.769 flat angles C4'-P-C4' energy: -28.711 flat angles P-C4'-P energy: -23.140 tors. eta vs tors. theta energy: -47.017 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: 1 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -568.939557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.939557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.554673 (E_RNA) where: Base-Base interactions energy: -426.390 where: short stacking energy: -165.343 Base-Backbone interact. energy: -0.042 local terms energy: -143.122918 where: bonds (distance) C4'-P energy: -21.991 bonds (distance) P-C4' energy: -31.709 flat angles C4'-P-C4' energy: -25.883 flat angles P-C4'-P energy: -15.862 tors. eta vs tors. theta energy: -47.677 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: 8, replica: 8 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -497.166036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.166036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.444848 (E_RNA) where: Base-Base interactions energy: -374.634 where: short stacking energy: -134.488 Base-Backbone interact. energy: -1.002 local terms energy: -125.809118 where: bonds (distance) C4'-P energy: -20.390 bonds (distance) P-C4' energy: -21.616 flat angles C4'-P-C4' energy: -25.573 flat angles P-C4'-P energy: -20.463 tors. eta vs tors. theta energy: -37.768 Dist. restrs. and SS energy: 4.279 (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: 3 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -498.597341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.597341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.269591 (E_RNA) where: Base-Base interactions energy: -377.546 where: short stacking energy: -139.164 Base-Backbone interact. energy: 2.885 local terms energy: -125.729230 where: bonds (distance) C4'-P energy: -23.173 bonds (distance) P-C4' energy: -25.793 flat angles C4'-P-C4' energy: -28.485 flat angles P-C4'-P energy: -12.122 tors. eta vs tors. theta energy: -36.156 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.122 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -484.960065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.960065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.789289 (E_RNA) where: Base-Base interactions energy: -361.696 where: short stacking energy: -134.422 Base-Backbone interact. energy: 1.226 local terms energy: -127.319238 where: bonds (distance) C4'-P energy: -31.038 bonds (distance) P-C4' energy: -20.120 flat angles C4'-P-C4' energy: -25.609 flat angles P-C4'-P energy: -14.360 tors. eta vs tors. theta energy: -36.192 Dist. restrs. and SS energy: 2.829 (S_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: 388 Temperature: 0.900000 Total energy: -615.073698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.073698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.268549 (E_RNA) where: Base-Base interactions energy: -449.723 where: short stacking energy: -175.333 Base-Backbone interact. energy: -0.042 local terms energy: -165.751296 where: bonds (distance) C4'-P energy: -30.711 bonds (distance) P-C4' energy: -27.155 flat angles C4'-P-C4' energy: -31.881 flat angles P-C4'-P energy: -24.619 tors. eta vs tors. theta energy: -51.385 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -598.131521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.131521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.479948 (E_RNA) where: Base-Base interactions energy: -438.644 where: short stacking energy: -164.788 Base-Backbone interact. energy: -0.000 local terms energy: -159.835117 where: bonds (distance) C4'-P energy: -25.856 bonds (distance) P-C4' energy: -27.369 flat angles C4'-P-C4' energy: -30.736 flat angles P-C4'-P energy: -24.607 tors. eta vs tors. theta energy: -51.266 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: 6 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -595.919794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.919794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.087996 (E_RNA) where: Base-Base interactions energy: -432.111 where: short stacking energy: -165.284 Base-Backbone interact. energy: -0.002 local terms energy: -163.975235 where: bonds (distance) C4'-P energy: -27.357 bonds (distance) P-C4' energy: -28.823 flat angles C4'-P-C4' energy: -32.879 flat angles P-C4'-P energy: -27.134 tors. eta vs tors. theta energy: -47.782 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -591.210049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.210049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.297582 (E_RNA) where: Base-Base interactions energy: -437.314 where: short stacking energy: -168.147 Base-Backbone interact. energy: -0.280 local terms energy: -153.703625 where: bonds (distance) C4'-P energy: -27.012 bonds (distance) P-C4' energy: -20.047 flat angles C4'-P-C4' energy: -32.265 flat angles P-C4'-P energy: -26.526 tors. eta vs tors. theta energy: -47.854 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: 388 Temperature: 1.100000 Total energy: -574.645286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.645286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.179477 (E_RNA) where: Base-Base interactions energy: -425.837 where: short stacking energy: -162.818 Base-Backbone interact. energy: -0.048 local terms energy: -149.294688 where: bonds (distance) C4'-P energy: -26.882 bonds (distance) P-C4' energy: -23.696 flat angles C4'-P-C4' energy: -31.949 flat angles P-C4'-P energy: -19.865 tors. eta vs tors. theta energy: -46.903 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: 10 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -552.384090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.384090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.609296 (E_RNA) where: Base-Base interactions energy: -421.187 where: short stacking energy: -163.165 Base-Backbone interact. energy: -0.007 local terms energy: -131.415875 where: bonds (distance) C4'-P energy: -20.015 bonds (distance) P-C4' energy: -27.814 flat angles C4'-P-C4' energy: -24.527 flat angles P-C4'-P energy: -13.796 tors. eta vs tors. theta energy: -45.263 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: 388 Temperature: 1.200000 Total energy: -578.304153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.304153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.842995 (E_RNA) where: Base-Base interactions energy: -419.433 where: short stacking energy: -157.758 Base-Backbone interact. energy: -0.017 local terms energy: -159.412067 where: bonds (distance) C4'-P energy: -26.722 bonds (distance) P-C4' energy: -23.569 flat angles C4'-P-C4' energy: -34.165 flat angles P-C4'-P energy: -24.603 tors. eta vs tors. theta energy: -50.353 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -488.445839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.445839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.187173 (E_RNA) where: Base-Base interactions energy: -367.394 where: short stacking energy: -136.033 Base-Backbone interact. energy: -0.228 local terms energy: -122.564420 where: bonds (distance) C4'-P energy: -15.916 bonds (distance) P-C4' energy: -25.432 flat angles C4'-P-C4' energy: -29.718 flat angles P-C4'-P energy: -14.283 tors. eta vs tors. theta energy: -37.214 Dist. restrs. and SS energy: 1.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -497.538111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.538111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.493833 (E_RNA) where: Base-Base interactions energy: -377.437 where: short stacking energy: -143.735 Base-Backbone interact. energy: -0.369 local terms energy: -122.488348 where: bonds (distance) C4'-P energy: -21.862 bonds (distance) P-C4' energy: -19.168 flat angles C4'-P-C4' energy: -25.430 flat angles P-C4'-P energy: -17.972 tors. eta vs tors. theta energy: -38.056 Dist. restrs. and SS energy: 1.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.801 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -484.337363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.337363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.139724 (E_RNA) where: Base-Base interactions energy: -361.333 where: short stacking energy: -126.319 Base-Backbone interact. energy: 4.239 local terms energy: -128.045039 where: bonds (distance) C4'-P energy: -15.644 bonds (distance) P-C4' energy: -26.246 flat angles C4'-P-C4' energy: -25.584 flat angles P-C4'-P energy: -23.124 tors. eta vs tors. theta energy: -37.447 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -601.660906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.660906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.058201 (E_RNA) where: Base-Base interactions energy: -442.864 where: short stacking energy: -175.517 Base-Backbone interact. energy: -0.046 local terms energy: -159.150163 where: bonds (distance) C4'-P energy: -26.760 bonds (distance) P-C4' energy: -25.244 flat angles C4'-P-C4' energy: -34.259 flat angles P-C4'-P energy: -22.067 tors. eta vs tors. theta energy: -50.820 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -605.735152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.735152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.898336 (E_RNA) where: Base-Base interactions energy: -439.470 where: short stacking energy: -174.252 Base-Backbone interact. energy: -0.003 local terms energy: -166.424667 where: bonds (distance) C4'-P energy: -29.759 bonds (distance) P-C4' energy: -27.468 flat angles C4'-P-C4' energy: -33.291 flat angles P-C4'-P energy: -24.107 tors. eta vs tors. theta energy: -51.800 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: 5 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -593.219015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.219015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.578365 (E_RNA) where: Base-Base interactions energy: -429.305 where: short stacking energy: -166.678 Base-Backbone interact. energy: -0.128 local terms energy: -165.310843 where: bonds (distance) C4'-P energy: -26.024 bonds (distance) P-C4' energy: -30.980 flat angles C4'-P-C4' energy: -32.661 flat angles P-C4'-P energy: -24.212 tors. eta vs tors. theta energy: -51.433 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.166 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -588.627762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.627762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.968779 (E_RNA) where: Base-Base interactions energy: -436.522 where: short stacking energy: -162.171 Base-Backbone interact. energy: -0.375 local terms energy: -152.081416 where: bonds (distance) C4'-P energy: -16.852 bonds (distance) P-C4' energy: -28.816 flat angles C4'-P-C4' energy: -31.364 flat angles P-C4'-P energy: -25.692 tors. eta vs tors. theta energy: -49.359 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -571.101346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.101346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.290217 (E_RNA) where: Base-Base interactions energy: -423.676 where: short stacking energy: -162.579 Base-Backbone interact. energy: -0.001 local terms energy: -147.613260 where: bonds (distance) C4'-P energy: -27.358 bonds (distance) P-C4' energy: -27.494 flat angles C4'-P-C4' energy: -25.877 flat angles P-C4'-P energy: -20.138 tors. eta vs tors. theta energy: -46.746 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: 1 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -570.672947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.672947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.663294 (E_RNA) where: Base-Base interactions energy: -420.801 where: short stacking energy: -160.960 Base-Backbone interact. energy: -0.002 local terms energy: -150.860437 where: bonds (distance) C4'-P energy: -24.399 bonds (distance) P-C4' energy: -25.335 flat angles C4'-P-C4' energy: -33.635 flat angles P-C4'-P energy: -18.513 tors. eta vs tors. theta energy: -48.978 Dist. restrs. and SS energy: 0.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -549.763344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.763344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.631542 (E_RNA) where: Base-Base interactions energy: -416.512 where: short stacking energy: -156.647 Base-Backbone interact. energy: -0.043 local terms energy: -134.076962 where: bonds (distance) C4'-P energy: -22.338 bonds (distance) P-C4' energy: -21.261 flat angles C4'-P-C4' energy: -22.575 flat angles P-C4'-P energy: -20.457 tors. eta vs tors. theta energy: -47.446 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -513.140150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.140150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.638479 (E_RNA) where: Base-Base interactions energy: -375.920 where: short stacking energy: -138.027 Base-Backbone interact. energy: -0.794 local terms energy: -139.114193 where: bonds (distance) C4'-P energy: -25.034 bonds (distance) P-C4' energy: -28.510 flat angles C4'-P-C4' energy: -29.684 flat angles P-C4'-P energy: -17.099 tors. eta vs tors. theta energy: -38.787 Dist. restrs. and SS energy: 2.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -480.645917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.645917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.534251 (E_RNA) where: Base-Base interactions energy: -370.846 where: short stacking energy: -136.536 Base-Backbone interact. energy: -0.805 local terms energy: -109.883169 where: bonds (distance) C4'-P energy: -22.933 bonds (distance) P-C4' energy: -19.734 flat angles C4'-P-C4' energy: -23.570 flat angles P-C4'-P energy: -11.452 tors. eta vs tors. theta energy: -32.194 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -480.499934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.499934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.426374 (E_RNA) where: Base-Base interactions energy: -352.116 where: short stacking energy: -128.994 Base-Backbone interact. energy: 1.316 local terms energy: -132.625777 where: bonds (distance) C4'-P energy: -29.222 bonds (distance) P-C4' energy: -22.611 flat angles C4'-P-C4' energy: -26.544 flat angles P-C4'-P energy: -18.935 tors. eta vs tors. theta energy: -35.313 Dist. restrs. and SS energy: 2.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -606.488075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.488075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.571441 (E_RNA) where: Base-Base interactions energy: -440.647 where: short stacking energy: -168.409 Base-Backbone interact. energy: -0.157 local terms energy: -165.767323 where: bonds (distance) C4'-P energy: -30.906 bonds (distance) P-C4' energy: -25.767 flat angles C4'-P-C4' energy: -33.903 flat angles P-C4'-P energy: -24.267 tors. eta vs tors. theta energy: -50.924 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -598.730819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.730819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.114205 (E_RNA) where: Base-Base interactions energy: -428.450 where: short stacking energy: -164.807 Base-Backbone interact. energy: -0.001 local terms energy: -170.663169 where: bonds (distance) C4'-P energy: -31.424 bonds (distance) P-C4' energy: -31.860 flat angles C4'-P-C4' energy: -31.880 flat angles P-C4'-P energy: -24.536 tors. eta vs tors. theta energy: -50.963 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -593.901239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.901239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.503618 (E_RNA) where: Base-Base interactions energy: -432.258 where: short stacking energy: -165.272 Base-Backbone interact. energy: -0.314 local terms energy: -161.930913 where: bonds (distance) C4'-P energy: -24.111 bonds (distance) P-C4' energy: -32.267 flat angles C4'-P-C4' energy: -32.631 flat angles P-C4'-P energy: -21.326 tors. eta vs tors. theta energy: -51.597 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: 4, replica: 5 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -577.078173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.078173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.727131 (E_RNA) where: Base-Base interactions energy: -427.200 where: short stacking energy: -162.642 Base-Backbone interact. energy: -0.003 local terms energy: -152.850172 where: bonds (distance) C4'-P energy: -25.218 bonds (distance) P-C4' energy: -29.022 flat angles C4'-P-C4' energy: -29.864 flat angles P-C4'-P energy: -19.492 tors. eta vs tors. theta energy: -49.254 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.326 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -574.654154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.654154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.065987 (E_RNA) where: Base-Base interactions energy: -419.059 where: short stacking energy: -166.351 Base-Backbone interact. energy: -0.242 local terms energy: -155.765009 where: bonds (distance) C4'-P energy: -26.209 bonds (distance) P-C4' energy: -24.728 flat angles C4'-P-C4' energy: -30.706 flat angles P-C4'-P energy: -23.190 tors. eta vs tors. theta energy: -50.933 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: 4 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -580.783204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.783204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.231627 (E_RNA) where: Base-Base interactions energy: -432.216 where: short stacking energy: -164.906 Base-Backbone interact. energy: -0.001 local terms energy: -149.015244 where: bonds (distance) C4'-P energy: -25.934 bonds (distance) P-C4' energy: -26.437 flat angles C4'-P-C4' energy: -27.618 flat angles P-C4'-P energy: -21.820 tors. eta vs tors. theta energy: -47.206 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: 7, replica: 10 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -569.724301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.724301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.920300 (E_RNA) where: Base-Base interactions energy: -413.730 where: short stacking energy: -157.729 Base-Backbone interact. energy: -0.004 local terms energy: -156.186223 where: bonds (distance) C4'-P energy: -25.780 bonds (distance) P-C4' energy: -25.857 flat angles C4'-P-C4' energy: -33.138 flat angles P-C4'-P energy: -23.093 tors. eta vs tors. theta energy: -48.319 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: 3 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -525.190480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.190480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.293364 (E_RNA) where: Base-Base interactions energy: -392.539 where: short stacking energy: -145.977 Base-Backbone interact. energy: 2.060 local terms energy: -135.814482 where: bonds (distance) C4'-P energy: -17.737 bonds (distance) P-C4' energy: -25.517 flat angles C4'-P-C4' energy: -32.188 flat angles P-C4'-P energy: -22.134 tors. eta vs tors. theta energy: -38.239 Dist. restrs. and SS energy: 1.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -479.560731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.560731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.444043 (E_RNA) where: Base-Base interactions energy: -365.740 where: short stacking energy: -132.115 Base-Backbone interact. energy: -0.288 local terms energy: -115.415603 where: bonds (distance) C4'-P energy: -23.804 bonds (distance) P-C4' energy: -17.447 flat angles C4'-P-C4' energy: -26.698 flat angles P-C4'-P energy: -14.647 tors. eta vs tors. theta energy: -32.819 Dist. restrs. and SS energy: 1.883 (S_DIST_RNA) chem. 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: -479.107700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.107700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.004336 (E_RNA) where: Base-Base interactions energy: -371.161 where: short stacking energy: -137.986 Base-Backbone interact. energy: -0.164 local terms energy: -108.679690 where: bonds (distance) C4'-P energy: -12.473 bonds (distance) P-C4' energy: -22.727 flat angles C4'-P-C4' energy: -25.885 flat angles P-C4'-P energy: -13.965 tors. eta vs tors. theta energy: -33.631 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: 6 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -599.864555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.864555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.338529 (E_RNA) where: Base-Base interactions energy: -433.573 where: short stacking energy: -167.948 Base-Backbone interact. energy: -0.294 local terms energy: -166.471340 where: bonds (distance) C4'-P energy: -28.031 bonds (distance) P-C4' energy: -30.547 flat angles C4'-P-C4' energy: -31.189 flat angles P-C4'-P energy: -28.260 tors. eta vs tors. theta energy: -48.444 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -604.637898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.637898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.160228 (E_RNA) where: Base-Base interactions energy: -439.637 where: short stacking energy: -176.450 Base-Backbone interact. energy: -0.042 local terms energy: -165.481950 where: bonds (distance) C4'-P energy: -29.355 bonds (distance) P-C4' energy: -24.544 flat angles C4'-P-C4' energy: -33.256 flat angles P-C4'-P energy: -26.670 tors. eta vs tors. theta energy: -51.656 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: 3, replica: 9 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -599.351122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.351122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.433931 (E_RNA) where: Base-Base interactions energy: -441.732 where: short stacking energy: -170.860 Base-Backbone interact. energy: -0.000 local terms energy: -158.735399 where: bonds (distance) C4'-P energy: -26.071 bonds (distance) P-C4' energy: -28.748 flat angles C4'-P-C4' energy: -34.128 flat angles P-C4'-P energy: -19.314 tors. eta vs tors. theta energy: -50.474 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.033 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -585.281720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.281720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.403215 (E_RNA) where: Base-Base interactions energy: -435.151 where: short stacking energy: -164.840 Base-Backbone interact. energy: -0.281 local terms energy: -149.971776 where: bonds (distance) C4'-P energy: -25.098 bonds (distance) P-C4' energy: -20.955 flat angles C4'-P-C4' energy: -30.686 flat angles P-C4'-P energy: -22.501 tors. eta vs tors. theta energy: -50.733 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -572.627740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.627740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.090713 (E_RNA) where: Base-Base interactions energy: -422.045 where: short stacking energy: -163.048 Base-Backbone interact. energy: -0.044 local terms energy: -151.001970 where: bonds (distance) C4'-P energy: -18.309 bonds (distance) P-C4' energy: -24.964 flat angles C4'-P-C4' energy: -33.638 flat angles P-C4'-P energy: -25.274 tors. eta vs tors. theta energy: -48.816 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: 10 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -581.674429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.674429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.807214 (E_RNA) where: Base-Base interactions energy: -431.464 where: short stacking energy: -167.455 Base-Backbone interact. energy: -0.001 local terms energy: -151.517253 where: bonds (distance) C4'-P energy: -25.697 bonds (distance) P-C4' energy: -25.662 flat angles C4'-P-C4' energy: -29.963 flat angles P-C4'-P energy: -24.519 tors. eta vs tors. theta energy: -45.676 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.174 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -575.983965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.983965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.194986 (E_RNA) where: Base-Base interactions energy: -425.038 where: short stacking energy: -157.141 Base-Backbone interact. energy: -0.002 local terms energy: -151.155230 where: bonds (distance) C4'-P energy: -24.196 bonds (distance) P-C4' energy: -24.138 flat angles C4'-P-C4' energy: -31.949 flat angles P-C4'-P energy: -22.961 tors. eta vs tors. theta energy: -47.910 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: 8, replica: 2 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -488.029625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.029625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.841549 (E_RNA) where: Base-Base interactions energy: -357.237 where: short stacking energy: -133.811 Base-Backbone interact. energy: -1.031 local terms energy: -133.572743 where: bonds (distance) C4'-P energy: -29.542 bonds (distance) P-C4' energy: -17.515 flat angles C4'-P-C4' energy: -27.322 flat angles P-C4'-P energy: -22.501 tors. eta vs tors. theta energy: -36.692 Dist. restrs. and SS energy: 3.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -508.070378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.070378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.195900 (E_RNA) where: Base-Base interactions energy: -376.091 where: short stacking energy: -142.687 Base-Backbone interact. energy: 0.512 local terms energy: -133.616823 where: bonds (distance) C4'-P energy: -24.185 bonds (distance) P-C4' energy: -27.653 flat angles C4'-P-C4' energy: -26.730 flat angles P-C4'-P energy: -17.747 tors. eta vs tors. theta energy: -37.301 Dist. restrs. and SS energy: 1.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -488.991916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.991916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.244762 (E_RNA) where: Base-Base interactions energy: -365.980 where: short stacking energy: -142.113 Base-Backbone interact. energy: -0.379 local terms energy: -123.885985 where: bonds (distance) C4'-P energy: -20.276 bonds (distance) P-C4' energy: -24.221 flat angles C4'-P-C4' energy: -25.455 flat angles P-C4'-P energy: -16.812 tors. eta vs tors. theta energy: -37.122 Dist. restrs. and SS energy: 1.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -606.542466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.542466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.782892 (E_RNA) where: Base-Base interactions energy: -439.618 where: short stacking energy: -171.488 Base-Backbone interact. energy: -0.042 local terms energy: -167.122516 where: bonds (distance) C4'-P energy: -27.987 bonds (distance) P-C4' energy: -30.943 flat angles C4'-P-C4' energy: -32.383 flat angles P-C4'-P energy: -25.341 tors. eta vs tors. theta energy: -50.469 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: 6 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -601.862124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.862124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.997836 (E_RNA) where: Base-Base interactions energy: -440.892 where: short stacking energy: -172.200 Base-Backbone interact. energy: -0.002 local terms energy: -161.104154 where: bonds (distance) C4'-P energy: -24.967 bonds (distance) P-C4' energy: -28.255 flat angles C4'-P-C4' energy: -32.806 flat angles P-C4'-P energy: -24.366 tors. eta vs tors. theta energy: -50.710 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: 1 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -589.553420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.553420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.831319 (E_RNA) where: Base-Base interactions energy: -435.058 where: short stacking energy: -173.390 Base-Backbone interact. energy: -0.004 local terms energy: -154.768666 where: bonds (distance) C4'-P energy: -29.041 bonds (distance) P-C4' energy: -21.760 flat angles C4'-P-C4' energy: -30.956 flat angles P-C4'-P energy: -21.404 tors. eta vs tors. theta energy: -51.608 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -586.310050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.310050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.752408 (E_RNA) where: Base-Base interactions energy: -427.168 where: short stacking energy: -160.219 Base-Backbone interact. energy: -0.002 local terms energy: -159.582265 where: bonds (distance) C4'-P energy: -29.329 bonds (distance) P-C4' energy: -27.038 flat angles C4'-P-C4' energy: -32.141 flat angles P-C4'-P energy: -22.052 tors. eta vs tors. theta energy: -49.022 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: 5 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -568.826889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.826889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.369963 (E_RNA) where: Base-Base interactions energy: -423.152 where: short stacking energy: -165.072 Base-Backbone interact. energy: -0.015 local terms energy: -146.203100 where: bonds (distance) C4'-P energy: -23.519 bonds (distance) P-C4' energy: -24.555 flat angles C4'-P-C4' energy: -28.397 flat angles P-C4'-P energy: -21.861 tors. eta vs tors. theta energy: -47.872 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: 10 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -570.192318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.192318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.886808 (E_RNA) where: Base-Base interactions energy: -419.722 where: short stacking energy: -170.005 Base-Backbone interact. energy: -0.001 local terms energy: -152.222832 where: bonds (distance) C4'-P energy: -23.436 bonds (distance) P-C4' energy: -27.230 flat angles C4'-P-C4' energy: -29.059 flat angles P-C4'-P energy: -20.876 tors. eta vs tors. theta energy: -51.622 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.059 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -575.815080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.815080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.052845 (E_RNA) where: Base-Base interactions energy: -415.011 where: short stacking energy: -158.982 Base-Backbone interact. energy: 0.430 local terms energy: -161.472035 where: bonds (distance) C4'-P energy: -27.021 bonds (distance) P-C4' energy: -27.018 flat angles C4'-P-C4' energy: -32.424 flat angles P-C4'-P energy: -23.211 tors. eta vs tors. theta energy: -51.798 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: 2 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -501.006558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.006558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.885910 (E_RNA) where: Base-Base interactions energy: -371.398 where: short stacking energy: -141.975 Base-Backbone interact. energy: -0.132 local terms energy: -130.354985 where: bonds (distance) C4'-P energy: -21.066 bonds (distance) P-C4' energy: -24.823 flat angles C4'-P-C4' energy: -25.261 flat angles P-C4'-P energy: -20.136 tors. eta vs tors. theta energy: -39.067 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: 9, replica: 3 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -523.854302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.854302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.630510 (E_RNA) where: Base-Base interactions energy: -398.439 where: short stacking energy: -149.323 Base-Backbone interact. energy: 0.571 local terms energy: -126.763101 where: bonds (distance) C4'-P energy: -24.914 bonds (distance) P-C4' energy: -25.590 flat angles C4'-P-C4' energy: -27.943 flat angles P-C4'-P energy: -11.795 tors. eta vs tors. theta energy: -36.521 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: 8 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -470.871712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.871712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.214258 (E_RNA) where: Base-Base interactions energy: -353.859 where: short stacking energy: -122.633 Base-Backbone interact. energy: 1.608 local terms energy: -119.962863 where: bonds (distance) C4'-P energy: -21.357 bonds (distance) P-C4' energy: -22.199 flat angles C4'-P-C4' energy: -22.125 flat angles P-C4'-P energy: -18.072 tors. eta vs tors. theta energy: -36.209 Dist. restrs. and SS energy: 1.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -608.098670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.098670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.372876 (E_RNA) where: Base-Base interactions energy: -432.826 where: short stacking energy: -166.564 Base-Backbone interact. energy: -0.002 local terms energy: -175.544586 where: bonds (distance) C4'-P energy: -31.339 bonds (distance) P-C4' energy: -29.130 flat angles C4'-P-C4' energy: -36.458 flat angles P-C4'-P energy: -26.757 tors. eta vs tors. theta energy: -51.861 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: 2, replica: 1 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -593.980589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.980589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.151434 (E_RNA) where: Base-Base interactions energy: -437.129 where: short stacking energy: -165.576 Base-Backbone interact. energy: -0.001 local terms energy: -157.315781 where: bonds (distance) C4'-P energy: -20.546 bonds (distance) P-C4' energy: -32.122 flat angles C4'-P-C4' energy: -32.508 flat angles P-C4'-P energy: -23.779 tors. eta vs tors. theta energy: -48.360 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.295 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -593.610987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.610987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.781604 (E_RNA) where: Base-Base interactions energy: -435.427 where: short stacking energy: -171.474 Base-Backbone interact. energy: -0.000 local terms energy: -159.040286 where: bonds (distance) C4'-P energy: -22.325 bonds (distance) P-C4' energy: -29.094 flat angles C4'-P-C4' energy: -29.920 flat angles P-C4'-P energy: -27.766 tors. eta vs tors. theta energy: -49.936 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.686 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -582.439354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.439354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.732912 (E_RNA) where: Base-Base interactions energy: -418.489 where: short stacking energy: -160.873 Base-Backbone interact. energy: -0.045 local terms energy: -164.199307 where: bonds (distance) C4'-P energy: -31.748 bonds (distance) P-C4' energy: -26.267 flat angles C4'-P-C4' energy: -31.307 flat angles P-C4'-P energy: -24.345 tors. eta vs tors. theta energy: -50.532 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: 9 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -589.965154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.965154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.197900 (E_RNA) where: Base-Base interactions energy: -436.492 where: short stacking energy: -167.912 Base-Backbone interact. energy: -0.123 local terms energy: -153.643946 where: bonds (distance) C4'-P energy: -25.495 bonds (distance) P-C4' energy: -27.688 flat angles C4'-P-C4' energy: -30.937 flat angles P-C4'-P energy: -21.654 tors. eta vs tors. theta energy: -47.871 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -574.505904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.505904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.781113 (E_RNA) where: Base-Base interactions energy: -424.274 where: short stacking energy: -163.652 Base-Backbone interact. energy: -0.002 local terms energy: -150.505629 where: bonds (distance) C4'-P energy: -23.328 bonds (distance) P-C4' energy: -31.262 flat angles C4'-P-C4' energy: -24.481 flat angles P-C4'-P energy: -22.679 tors. eta vs tors. theta energy: -48.755 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: 10 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -569.466926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.466926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.236040 (E_RNA) where: Base-Base interactions energy: -426.105 where: short stacking energy: -168.743 Base-Backbone interact. energy: -0.002 local terms energy: -144.406312 where: bonds (distance) C4'-P energy: -17.984 bonds (distance) P-C4' energy: -23.964 flat angles C4'-P-C4' energy: -29.016 flat angles P-C4'-P energy: -23.189 tors. eta vs tors. theta energy: -50.253 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -528.184415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.184415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.313370 (E_RNA) where: Base-Base interactions energy: -392.026 where: short stacking energy: -140.413 Base-Backbone interact. energy: 3.000 local terms energy: -140.287664 where: bonds (distance) C4'-P energy: -29.015 bonds (distance) P-C4' energy: -23.760 flat angles C4'-P-C4' energy: -25.765 flat angles P-C4'-P energy: -22.879 tors. eta vs tors. theta energy: -38.868 Dist. restrs. and SS energy: 1.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -493.148197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.148197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.002874 (E_RNA) where: Base-Base interactions energy: -361.594 where: short stacking energy: -134.414 Base-Backbone interact. energy: -1.147 local terms energy: -132.261653 where: bonds (distance) C4'-P energy: -23.001 bonds (distance) P-C4' energy: -24.403 flat angles C4'-P-C4' energy: -25.919 flat angles P-C4'-P energy: -22.868 tors. eta vs tors. theta energy: -36.071 Dist. restrs. and SS energy: 1.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -499.853344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.853344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.369527 (E_RNA) where: Base-Base interactions energy: -371.150 where: short stacking energy: -134.430 Base-Backbone interact. energy: 4.747 local terms energy: -133.967017 where: bonds (distance) C4'-P energy: -24.401 bonds (distance) P-C4' energy: -20.150 flat angles C4'-P-C4' energy: -33.784 flat angles P-C4'-P energy: -20.811 tors. eta vs tors. theta energy: -34.821 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: 7 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -606.130984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.130984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.303810 (E_RNA) where: Base-Base interactions energy: -438.604 where: short stacking energy: -168.554 Base-Backbone interact. energy: -0.000 local terms energy: -167.699504 where: bonds (distance) C4'-P energy: -28.730 bonds (distance) P-C4' energy: -26.180 flat angles C4'-P-C4' energy: -34.655 flat angles P-C4'-P energy: -28.683 tors. eta vs tors. theta energy: -49.451 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -598.825430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.825430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.062431 (E_RNA) where: Base-Base interactions energy: -431.537 where: short stacking energy: -163.389 Base-Backbone interact. energy: -0.002 local terms energy: -168.677235 where: bonds (distance) C4'-P energy: -31.466 bonds (distance) P-C4' energy: -30.981 flat angles C4'-P-C4' energy: -32.241 flat angles P-C4'-P energy: -23.422 tors. eta vs tors. theta energy: -50.568 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.153 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -598.841202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.841202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.922470 (E_RNA) where: Base-Base interactions energy: -442.152 where: short stacking energy: -168.211 Base-Backbone interact. energy: -0.156 local terms energy: -156.614387 where: bonds (distance) C4'-P energy: -29.560 bonds (distance) P-C4' energy: -24.786 flat angles C4'-P-C4' energy: -30.469 flat angles P-C4'-P energy: -23.719 tors. eta vs tors. theta energy: -48.080 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: 394 Temperature: 1.050000 Total energy: -590.624912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.624912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.751821 (E_RNA) where: Base-Base interactions energy: -438.145 where: short stacking energy: -172.571 Base-Backbone interact. energy: -0.012 local terms energy: -152.594479 where: bonds (distance) C4'-P energy: -25.554 bonds (distance) P-C4' energy: -24.745 flat angles C4'-P-C4' energy: -32.008 flat angles P-C4'-P energy: -21.612 tors. eta vs tors. theta energy: -48.675 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: 5, replica: 4 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -584.178777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.178777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.316932 (E_RNA) where: Base-Base interactions energy: -428.561 where: short stacking energy: -163.041 Base-Backbone interact. energy: -0.001 local terms energy: -155.755185 where: bonds (distance) C4'-P energy: -29.638 bonds (distance) P-C4' energy: -19.741 flat angles C4'-P-C4' energy: -32.432 flat angles P-C4'-P energy: -23.466 tors. eta vs tors. theta energy: -50.478 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: 9 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -567.387672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.387672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.722863 (E_RNA) where: Base-Base interactions energy: -418.704 where: short stacking energy: -162.648 Base-Backbone interact. energy: -0.158 local terms energy: -149.333072 where: bonds (distance) C4'-P energy: -21.092 bonds (distance) P-C4' energy: -26.212 flat angles C4'-P-C4' energy: -29.411 flat angles P-C4'-P energy: -24.601 tors. eta vs tors. theta energy: -48.016 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.472 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -566.715533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.715533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.931930 (E_RNA) where: Base-Base interactions energy: -420.152 where: short stacking energy: -161.348 Base-Backbone interact. energy: -0.212 local terms energy: -146.567873 where: bonds (distance) C4'-P energy: -24.526 bonds (distance) P-C4' energy: -28.429 flat angles C4'-P-C4' energy: -26.242 flat angles P-C4'-P energy: -19.658 tors. eta vs tors. theta energy: -47.713 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -527.997542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.997542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.833330 (E_RNA) where: Base-Base interactions energy: -404.761 where: short stacking energy: -149.051 Base-Backbone interact. energy: 2.261 local terms energy: -126.333106 where: bonds (distance) C4'-P energy: -18.980 bonds (distance) P-C4' energy: -17.705 flat angles C4'-P-C4' energy: -31.556 flat angles P-C4'-P energy: -18.643 tors. eta vs tors. theta energy: -39.448 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: 8 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -477.779699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.779699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.993636 (E_RNA) where: Base-Base interactions energy: -360.965 where: short stacking energy: -132.984 Base-Backbone interact. energy: 1.254 local terms energy: -120.282721 where: bonds (distance) C4'-P energy: -19.993 bonds (distance) P-C4' energy: -23.714 flat angles C4'-P-C4' energy: -26.176 flat angles P-C4'-P energy: -12.424 tors. eta vs tors. theta energy: -37.976 Dist. restrs. and SS energy: 2.214 (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: 2 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -490.228030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.228030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.282760 (E_RNA) where: Base-Base interactions energy: -359.655 where: short stacking energy: -128.979 Base-Backbone interact. energy: 2.126 local terms energy: -133.753366 where: bonds (distance) C4'-P energy: -25.175 bonds (distance) P-C4' energy: -31.655 flat angles C4'-P-C4' energy: -20.515 flat angles P-C4'-P energy: -18.743 tors. eta vs tors. theta energy: -37.665 Dist. restrs. and SS energy: 1.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -603.486066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.486066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.961703 (E_RNA) where: Base-Base interactions energy: -436.689 where: short stacking energy: -173.486 Base-Backbone interact. energy: -0.007 local terms energy: -167.266047 where: bonds (distance) C4'-P energy: -23.488 bonds (distance) P-C4' energy: -33.197 flat angles C4'-P-C4' energy: -36.005 flat angles P-C4'-P energy: -22.537 tors. eta vs tors. theta energy: -52.041 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -601.482620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.482620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.039226 (E_RNA) where: Base-Base interactions energy: -439.008 where: short stacking energy: -173.470 Base-Backbone interact. energy: -0.001 local terms energy: -163.354038 where: bonds (distance) C4'-P energy: -25.454 bonds (distance) P-C4' energy: -32.961 flat angles C4'-P-C4' energy: -30.938 flat angles P-C4'-P energy: -25.378 tors. eta vs tors. theta energy: -48.623 Dist. restrs. and SS energy: 0.557 (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: 1 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -590.292636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.292636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.407213 (E_RNA) where: Base-Base interactions energy: -438.931 where: short stacking energy: -168.292 Base-Backbone interact. energy: -0.001 local terms energy: -152.851552 where: bonds (distance) C4'-P energy: -26.307 bonds (distance) P-C4' energy: -23.599 flat angles C4'-P-C4' energy: -30.386 flat angles P-C4'-P energy: -22.703 tors. eta vs tors. theta energy: -49.856 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.376 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -587.955387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.955387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.335477 (E_RNA) where: Base-Base interactions energy: -429.044 where: short stacking energy: -166.801 Base-Backbone interact. energy: -0.000 local terms energy: -159.291479 where: bonds (distance) C4'-P energy: -24.073 bonds (distance) P-C4' energy: -32.929 flat angles C4'-P-C4' energy: -29.072 flat angles P-C4'-P energy: -24.559 tors. eta vs tors. theta energy: -48.658 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: 395 Temperature: 1.100000 Total energy: -576.153217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.153217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.423132 (E_RNA) where: Base-Base interactions energy: -419.904 where: short stacking energy: -163.318 Base-Backbone interact. energy: -0.291 local terms energy: -158.337327 where: bonds (distance) C4'-P energy: -27.602 bonds (distance) P-C4' energy: -24.491 flat angles C4'-P-C4' energy: -30.530 flat angles P-C4'-P energy: -26.924 tors. eta vs tors. theta energy: -48.790 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.109 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -572.482824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.482824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.544925 (E_RNA) where: Base-Base interactions energy: -421.651 where: short stacking energy: -167.434 Base-Backbone interact. energy: -0.296 local terms energy: -151.598591 where: bonds (distance) C4'-P energy: -23.018 bonds (distance) P-C4' energy: -25.628 flat angles C4'-P-C4' energy: -32.989 flat angles P-C4'-P energy: -22.535 tors. eta vs tors. theta energy: -47.428 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: 7, replica: 10 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -559.173212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.173212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.604500 (E_RNA) where: Base-Base interactions energy: -424.223 where: short stacking energy: -164.598 Base-Backbone interact. energy: 1.355 local terms energy: -136.736787 where: bonds (distance) C4'-P energy: -18.740 bonds (distance) P-C4' energy: -24.686 flat angles C4'-P-C4' energy: -25.399 flat angles P-C4'-P energy: -19.383 tors. eta vs tors. theta energy: -48.528 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: 3 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -524.346178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.346178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.852556 (E_RNA) where: Base-Base interactions energy: -393.908 where: short stacking energy: -144.707 Base-Backbone interact. energy: 3.870 local terms energy: -134.814671 where: bonds (distance) C4'-P energy: -19.666 bonds (distance) P-C4' energy: -17.157 flat angles C4'-P-C4' energy: -31.270 flat angles P-C4'-P energy: -26.434 tors. eta vs tors. theta energy: -40.287 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: 9, replica: 8 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -483.669847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.669847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.422799 (E_RNA) where: Base-Base interactions energy: -357.577 where: short stacking energy: -136.372 Base-Backbone interact. energy: -0.453 local terms energy: -128.392216 where: bonds (distance) C4'-P energy: -19.726 bonds (distance) P-C4' energy: -25.757 flat angles C4'-P-C4' energy: -27.598 flat angles P-C4'-P energy: -18.959 tors. eta vs tors. theta energy: -36.352 Dist. restrs. and SS energy: 2.753 (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: 2 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -486.312164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.312164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.097371 (E_RNA) where: Base-Base interactions energy: -372.135 where: short stacking energy: -141.469 Base-Backbone interact. energy: 0.456 local terms energy: -117.418936 where: bonds (distance) C4'-P energy: -14.204 bonds (distance) P-C4' energy: -24.156 flat angles C4'-P-C4' energy: -24.165 flat angles P-C4'-P energy: -20.103 tors. eta vs tors. theta energy: -34.791 Dist. restrs. and SS energy: 2.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -610.498271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.498271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.531265 (E_RNA) where: Base-Base interactions energy: -446.776 where: short stacking energy: -176.093 Base-Backbone interact. energy: -0.003 local terms energy: -163.752223 where: bonds (distance) C4'-P energy: -27.924 bonds (distance) P-C4' energy: -30.346 flat angles C4'-P-C4' energy: -33.274 flat angles P-C4'-P energy: -20.651 tors. eta vs tors. theta energy: -51.558 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: 6 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -591.009966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.009966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.343116 (E_RNA) where: Base-Base interactions energy: -422.539 where: short stacking energy: -159.959 Base-Backbone interact. energy: -0.001 local terms energy: -172.264551 where: bonds (distance) C4'-P energy: -33.087 bonds (distance) P-C4' energy: -31.034 flat angles C4'-P-C4' energy: -30.500 flat angles P-C4'-P energy: -26.400 tors. eta vs tors. theta energy: -51.243 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.462 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -586.074651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.074651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.427524 (E_RNA) where: Base-Base interactions energy: -430.140 where: short stacking energy: -163.894 Base-Backbone interact. energy: -0.003 local terms energy: -156.582322 where: bonds (distance) C4'-P energy: -19.660 bonds (distance) P-C4' energy: -32.066 flat angles C4'-P-C4' energy: -37.050 flat angles P-C4'-P energy: -21.302 tors. eta vs tors. theta energy: -46.504 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.297 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -582.358626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.358626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.652574 (E_RNA) where: Base-Base interactions energy: -427.109 where: short stacking energy: -162.810 Base-Backbone interact. energy: -0.294 local terms energy: -155.249923 where: bonds (distance) C4'-P energy: -21.796 bonds (distance) P-C4' energy: -26.061 flat angles C4'-P-C4' energy: -33.626 flat angles P-C4'-P energy: -22.529 tors. eta vs tors. theta energy: -51.237 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: 9 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -581.921425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.921425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.647105 (E_RNA) where: Base-Base interactions energy: -421.834 where: short stacking energy: -160.574 Base-Backbone interact. energy: -0.212 local terms energy: -160.601069 where: bonds (distance) C4'-P energy: -24.873 bonds (distance) P-C4' energy: -28.518 flat angles C4'-P-C4' energy: -32.467 flat angles P-C4'-P energy: -25.291 tors. eta vs tors. theta energy: -49.451 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: 6, replica: 5 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -563.407555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.407555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.515968 (E_RNA) where: Base-Base interactions energy: -423.888 where: short stacking energy: -155.739 Base-Backbone interact. energy: -0.004 local terms energy: -139.624393 where: bonds (distance) C4'-P energy: -24.537 bonds (distance) P-C4' energy: -20.697 flat angles C4'-P-C4' energy: -25.406 flat angles P-C4'-P energy: -22.624 tors. eta vs tors. theta energy: -46.360 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -564.092428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.092428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.717939 (E_RNA) where: Base-Base interactions energy: -414.616 where: short stacking energy: -160.233 Base-Backbone interact. energy: 0.293 local terms energy: -150.395031 where: bonds (distance) C4'-P energy: -25.629 bonds (distance) P-C4' energy: -26.375 flat angles C4'-P-C4' energy: -29.971 flat angles P-C4'-P energy: -21.872 tors. eta vs tors. theta energy: -46.547 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -518.436901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.436901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.973240 (E_RNA) where: Base-Base interactions energy: -398.052 where: short stacking energy: -151.539 Base-Backbone interact. energy: 0.059 local terms energy: -120.980171 where: bonds (distance) C4'-P energy: -16.067 bonds (distance) P-C4' energy: -16.235 flat angles C4'-P-C4' energy: -28.035 flat angles P-C4'-P energy: -18.820 tors. eta vs tors. theta energy: -41.824 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: 9, replica: 8 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -480.471387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.471387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.652565 (E_RNA) where: Base-Base interactions energy: -372.740 where: short stacking energy: -138.636 Base-Backbone interact. energy: 2.428 local terms energy: -112.340095 where: bonds (distance) C4'-P energy: -15.669 bonds (distance) P-C4' energy: -15.183 flat angles C4'-P-C4' energy: -30.839 flat angles P-C4'-P energy: -15.106 tors. eta vs tors. theta energy: -35.543 Dist. restrs. and SS energy: 2.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -473.398464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.398464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.002392 (E_RNA) where: Base-Base interactions energy: -353.293 where: short stacking energy: -128.400 Base-Backbone interact. energy: 1.535 local terms energy: -123.244069 where: bonds (distance) C4'-P energy: -16.169 bonds (distance) P-C4' energy: -27.825 flat angles C4'-P-C4' energy: -23.736 flat angles P-C4'-P energy: -17.803 tors. eta vs tors. theta energy: -37.711 Dist. restrs. and SS energy: 1.604 (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: 7 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -600.598033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.598033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.938331 (E_RNA) where: Base-Base interactions energy: -437.563 where: short stacking energy: -171.659 Base-Backbone interact. energy: -0.000 local terms energy: -163.374775 where: bonds (distance) C4'-P energy: -22.023 bonds (distance) P-C4' energy: -31.634 flat angles C4'-P-C4' energy: -32.758 flat angles P-C4'-P energy: -24.787 tors. eta vs tors. theta energy: -52.172 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -595.570530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.570530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.915621 (E_RNA) where: Base-Base interactions energy: -435.803 where: short stacking energy: -165.179 Base-Backbone interact. energy: -0.002 local terms energy: -160.111097 where: bonds (distance) C4'-P energy: -28.211 bonds (distance) P-C4' energy: -28.161 flat angles C4'-P-C4' energy: -33.625 flat angles P-C4'-P energy: -18.476 tors. eta vs tors. theta energy: -51.639 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: 1 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -601.904782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.904782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.195720 (E_RNA) where: Base-Base interactions energy: -434.335 where: short stacking energy: -167.520 Base-Backbone interact. energy: -0.006 local terms energy: -167.855196 where: bonds (distance) C4'-P energy: -28.454 bonds (distance) P-C4' energy: -29.136 flat angles C4'-P-C4' energy: -32.509 flat angles P-C4'-P energy: -26.008 tors. eta vs tors. theta energy: -51.748 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: 9 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -586.131807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.131807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.620093 (E_RNA) where: Base-Base interactions energy: -431.751 where: short stacking energy: -168.872 Base-Backbone interact. energy: -0.042 local terms energy: -154.826917 where: bonds (distance) C4'-P energy: -23.853 bonds (distance) P-C4' energy: -23.967 flat angles C4'-P-C4' energy: -32.231 flat angles P-C4'-P energy: -23.514 tors. eta vs tors. theta energy: -51.263 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: 4 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -574.752945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.752945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.813879 (E_RNA) where: Base-Base interactions energy: -421.357 where: short stacking energy: -162.470 Base-Backbone interact. energy: -0.003 local terms energy: -153.453096 where: bonds (distance) C4'-P energy: -24.256 bonds (distance) P-C4' energy: -27.243 flat angles C4'-P-C4' energy: -29.994 flat angles P-C4'-P energy: -25.074 tors. eta vs tors. theta energy: -46.886 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -564.565187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.565187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.941812 (E_RNA) where: Base-Base interactions energy: -421.153 where: short stacking energy: -160.685 Base-Backbone interact. energy: -0.214 local terms energy: -143.573891 where: bonds (distance) C4'-P energy: -23.872 bonds (distance) P-C4' energy: -20.437 flat angles C4'-P-C4' energy: -29.223 flat angles P-C4'-P energy: -21.995 tors. eta vs tors. theta energy: -48.047 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: 5 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -536.401979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.401979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.878355 (E_RNA) where: Base-Base interactions energy: -404.804 where: short stacking energy: -151.709 Base-Backbone interact. energy: 0.728 local terms energy: -133.686124 where: bonds (distance) C4'-P energy: -22.424 bonds (distance) P-C4' energy: -27.420 flat angles C4'-P-C4' energy: -20.035 flat angles P-C4'-P energy: -23.367 tors. eta vs tors. theta energy: -40.440 Dist. restrs. and SS energy: 0.476 (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: 8 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -499.293716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.293716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.939196 (E_RNA) where: Base-Base interactions energy: -374.745 where: short stacking energy: -135.189 Base-Backbone interact. energy: -0.447 local terms energy: -124.747324 where: bonds (distance) C4'-P energy: -27.080 bonds (distance) P-C4' energy: -18.773 flat angles C4'-P-C4' energy: -25.922 flat angles P-C4'-P energy: -16.665 tors. eta vs tors. theta energy: -36.307 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -516.755416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.755416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.104947 (E_RNA) where: Base-Base interactions energy: -388.472 where: short stacking energy: -140.458 Base-Backbone interact. energy: -0.586 local terms energy: -128.047501 where: bonds (distance) C4'-P energy: -18.516 bonds (distance) P-C4' energy: -20.135 flat angles C4'-P-C4' energy: -32.767 flat angles P-C4'-P energy: -18.190 tors. eta vs tors. theta energy: -38.441 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: 10, replica: 2 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -471.985692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.985692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.664255 (E_RNA) where: Base-Base interactions energy: -350.974 where: short stacking energy: -130.755 Base-Backbone interact. energy: -0.496 local terms energy: -123.193937 where: bonds (distance) C4'-P energy: -22.648 bonds (distance) P-C4' energy: -25.483 flat angles C4'-P-C4' energy: -26.256 flat angles P-C4'-P energy: -13.568 tors. eta vs tors. theta energy: -35.239 Dist. restrs. and SS energy: 2.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -606.954550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.954550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.018886 (E_RNA) where: Base-Base interactions energy: -440.814 where: short stacking energy: -168.847 Base-Backbone interact. energy: -0.002 local terms energy: -166.202760 where: bonds (distance) C4'-P energy: -27.661 bonds (distance) P-C4' energy: -31.443 flat angles C4'-P-C4' energy: -30.258 flat angles P-C4'-P energy: -25.777 tors. eta vs tors. theta energy: -51.063 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -604.402481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.402481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.671643 (E_RNA) where: Base-Base interactions energy: -442.298 where: short stacking energy: -170.123 Base-Backbone interact. energy: -0.002 local terms energy: -162.371189 where: bonds (distance) C4'-P energy: -30.161 bonds (distance) P-C4' energy: -28.776 flat angles C4'-P-C4' energy: -31.764 flat angles P-C4'-P energy: -20.792 tors. eta vs tors. theta energy: -50.878 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: 1 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -595.748833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.748833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.933572 (E_RNA) where: Base-Base interactions energy: -439.273 where: short stacking energy: -169.115 Base-Backbone interact. energy: -0.001 local terms energy: -157.041633 where: bonds (distance) C4'-P energy: -29.302 bonds (distance) P-C4' energy: -22.470 flat angles C4'-P-C4' energy: -33.029 flat angles P-C4'-P energy: -22.209 tors. eta vs tors. theta energy: -50.032 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.381 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -583.453834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.453834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.048224 (E_RNA) where: Base-Base interactions energy: -431.686 where: short stacking energy: -167.308 Base-Backbone interact. energy: -0.156 local terms energy: -152.206018 where: bonds (distance) C4'-P energy: -23.219 bonds (distance) P-C4' energy: -22.268 flat angles C4'-P-C4' energy: -34.684 flat angles P-C4'-P energy: -22.048 tors. eta vs tors. theta energy: -49.986 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: 5, replica: 10 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -570.999321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.999321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.155650 (E_RNA) where: Base-Base interactions energy: -425.512 where: short stacking energy: -168.263 Base-Backbone interact. energy: -0.001 local terms energy: -145.642699 where: bonds (distance) C4'-P energy: -18.507 bonds (distance) P-C4' energy: -23.990 flat angles C4'-P-C4' energy: -29.702 flat angles P-C4'-P energy: -25.124 tors. eta vs tors. theta energy: -48.320 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: 4 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -572.957839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.957839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.319635 (E_RNA) where: Base-Base interactions energy: -419.334 where: short stacking energy: -158.085 Base-Backbone interact. energy: -0.001 local terms energy: -154.507369 where: bonds (distance) C4'-P energy: -24.425 bonds (distance) P-C4' energy: -29.618 flat angles C4'-P-C4' energy: -30.419 flat angles P-C4'-P energy: -21.613 tors. eta vs tors. theta energy: -48.432 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.523 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -552.755710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.755710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.198036 (E_RNA) where: Base-Base interactions energy: -411.043 where: short stacking energy: -154.910 Base-Backbone interact. energy: -0.026 local terms energy: -144.204141 where: bonds (distance) C4'-P energy: -24.239 bonds (distance) P-C4' energy: -25.095 flat angles C4'-P-C4' energy: -32.260 flat angles P-C4'-P energy: -19.412 tors. eta vs tors. theta energy: -43.198 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.075 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -515.440417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.440417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.536085 (E_RNA) where: Base-Base interactions energy: -391.111 where: short stacking energy: -142.404 Base-Backbone interact. energy: -0.525 local terms energy: -124.899992 where: bonds (distance) C4'-P energy: -21.169 bonds (distance) P-C4' energy: -15.602 flat angles C4'-P-C4' energy: -30.320 flat angles P-C4'-P energy: -18.679 tors. eta vs tors. theta energy: -39.131 Dist. restrs. and SS energy: 1.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -520.578522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.578522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.931704 (E_RNA) where: Base-Base interactions energy: -389.409 where: short stacking energy: -145.374 Base-Backbone interact. energy: -1.041 local terms energy: -131.481788 where: bonds (distance) C4'-P energy: -20.099 bonds (distance) P-C4' energy: -26.260 flat angles C4'-P-C4' energy: -25.686 flat angles P-C4'-P energy: -20.285 tors. eta vs tors. theta energy: -39.151 Dist. restrs. and SS energy: 1.353 (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: 2 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -475.845401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.845401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.301181 (E_RNA) where: Base-Base interactions energy: -363.822 where: short stacking energy: -132.606 Base-Backbone interact. energy: 0.326 local terms energy: -113.805433 where: bonds (distance) C4'-P energy: -15.979 bonds (distance) P-C4' energy: -18.763 flat angles C4'-P-C4' energy: -27.484 flat angles P-C4'-P energy: -14.317 tors. eta vs tors. theta energy: -37.262 Dist. restrs. and SS energy: 1.456 (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: 7 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -608.458231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.458231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.797729 (E_RNA) where: Base-Base interactions energy: -439.548 where: short stacking energy: -166.013 Base-Backbone interact. energy: -0.001 local terms energy: -169.249159 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -32.113 flat angles C4'-P-C4' energy: -35.803 flat angles P-C4'-P energy: -24.728 tors. eta vs tors. theta energy: -52.134 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: 1 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -600.842627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.842627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.101417 (E_RNA) where: Base-Base interactions energy: -436.704 where: short stacking energy: -169.207 Base-Backbone interact. energy: -0.001 local terms energy: -164.396965 where: bonds (distance) C4'-P energy: -31.208 bonds (distance) P-C4' energy: -31.889 flat angles C4'-P-C4' energy: -30.641 flat angles P-C4'-P energy: -20.181 tors. eta vs tors. theta energy: -50.478 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: 6 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -593.689222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.689222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.974248 (E_RNA) where: Base-Base interactions energy: -430.100 where: short stacking energy: -164.550 Base-Backbone interact. energy: -0.001 local terms energy: -163.872575 where: bonds (distance) C4'-P energy: -29.834 bonds (distance) P-C4' energy: -30.416 flat angles C4'-P-C4' energy: -31.930 flat angles P-C4'-P energy: -24.148 tors. eta vs tors. theta energy: -47.545 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: 9 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -577.875809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.875809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.005417 (E_RNA) where: Base-Base interactions energy: -430.800 where: short stacking energy: -164.839 Base-Backbone interact. energy: -0.001 local terms energy: -147.204692 where: bonds (distance) C4'-P energy: -23.298 bonds (distance) P-C4' energy: -27.076 flat angles C4'-P-C4' energy: -29.354 flat angles P-C4'-P energy: -19.093 tors. eta vs tors. theta energy: -48.384 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: 5, replica: 10 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -577.357241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.357241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.798866 (E_RNA) where: Base-Base interactions energy: -427.736 where: short stacking energy: -165.020 Base-Backbone interact. energy: -0.043 local terms energy: -150.020001 where: bonds (distance) C4'-P energy: -24.778 bonds (distance) P-C4' energy: -19.772 flat angles C4'-P-C4' energy: -30.846 flat angles P-C4'-P energy: -26.591 tors. eta vs tors. theta energy: -48.033 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: 6, replica: 5 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -562.554546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.554546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.891609 (E_RNA) where: Base-Base interactions energy: -415.622 where: short stacking energy: -160.488 Base-Backbone interact. energy: -0.010 local terms energy: -147.259199 where: bonds (distance) C4'-P energy: -28.976 bonds (distance) P-C4' energy: -23.989 flat angles C4'-P-C4' energy: -27.539 flat angles P-C4'-P energy: -21.031 tors. eta vs tors. theta energy: -45.724 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -566.467524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.467524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.870048 (E_RNA) where: Base-Base interactions energy: -422.188 where: short stacking energy: -161.334 Base-Backbone interact. energy: -0.001 local terms energy: -144.681484 where: bonds (distance) C4'-P energy: -27.655 bonds (distance) P-C4' energy: -22.433 flat angles C4'-P-C4' energy: -22.914 flat angles P-C4'-P energy: -25.519 tors. eta vs tors. theta energy: -46.161 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -508.537928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.537928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.384007 (E_RNA) where: Base-Base interactions energy: -380.113 where: short stacking energy: -142.332 Base-Backbone interact. energy: 2.070 local terms energy: -131.340683 where: bonds (distance) C4'-P energy: -26.248 bonds (distance) P-C4' energy: -22.064 flat angles C4'-P-C4' energy: -25.126 flat angles P-C4'-P energy: -21.752 tors. eta vs tors. theta energy: -36.150 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: 9, replica: 3 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -497.663946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.663946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.811064 (E_RNA) where: Base-Base interactions energy: -372.928 where: short stacking energy: -141.138 Base-Backbone interact. energy: 2.608 local terms energy: -128.491371 where: bonds (distance) C4'-P energy: -17.054 bonds (distance) P-C4' energy: -27.795 flat angles C4'-P-C4' energy: -28.616 flat angles P-C4'-P energy: -15.819 tors. eta vs tors. theta energy: -39.208 Dist. restrs. and SS energy: 1.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -474.601897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.601897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.029240 (E_RNA) where: Base-Base interactions energy: -354.940 where: short stacking energy: -130.453 Base-Backbone interact. energy: 0.454 local terms energy: -123.543097 where: bonds (distance) C4'-P energy: -19.860 bonds (distance) P-C4' energy: -23.219 flat angles C4'-P-C4' energy: -26.394 flat angles P-C4'-P energy: -17.818 tors. eta vs tors. theta energy: -36.253 Dist. restrs. and SS energy: 3.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -605.821666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.821666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.876325 (E_RNA) where: Base-Base interactions energy: -444.258 where: short stacking energy: -173.413 Base-Backbone interact. energy: -0.009 local terms energy: -161.609260 where: bonds (distance) C4'-P energy: -25.917 bonds (distance) P-C4' energy: -24.734 flat angles C4'-P-C4' energy: -34.842 flat angles P-C4'-P energy: -25.231 tors. eta vs tors. theta energy: -50.886 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: 1 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -603.602103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.602103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.861852 (E_RNA) where: Base-Base interactions energy: -440.615 where: short stacking energy: -170.068 Base-Backbone interact. energy: -0.123 local terms energy: -163.124248 where: bonds (distance) C4'-P energy: -27.962 bonds (distance) P-C4' energy: -27.884 flat angles C4'-P-C4' energy: -32.517 flat angles P-C4'-P energy: -24.019 tors. eta vs tors. theta energy: -50.742 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -580.083168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.083168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.260168 (E_RNA) where: Base-Base interactions energy: -432.560 where: short stacking energy: -166.103 Base-Backbone interact. energy: -0.001 local terms energy: -147.699102 where: bonds (distance) C4'-P energy: -17.675 bonds (distance) P-C4' energy: -23.923 flat angles C4'-P-C4' energy: -33.467 flat angles P-C4'-P energy: -21.803 tors. eta vs tors. theta energy: -50.831 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -583.340309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.340309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.476747 (E_RNA) where: Base-Base interactions energy: -425.680 where: short stacking energy: -167.047 Base-Backbone interact. energy: -0.004 local terms energy: -160.296056 where: bonds (distance) C4'-P energy: -30.588 bonds (distance) P-C4' energy: -21.478 flat angles C4'-P-C4' energy: -35.126 flat angles P-C4'-P energy: -23.375 tors. eta vs tors. theta energy: -49.728 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.503 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -573.795778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.795778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.984667 (E_RNA) where: Base-Base interactions energy: -425.176 where: short stacking energy: -162.591 Base-Backbone interact. energy: -0.002 local terms energy: -148.807017 where: bonds (distance) C4'-P energy: -24.256 bonds (distance) P-C4' energy: -21.411 flat angles C4'-P-C4' energy: -34.154 flat angles P-C4'-P energy: -23.284 tors. eta vs tors. theta energy: -45.702 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: 10 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -585.082031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.082031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.605536 (E_RNA) where: Base-Base interactions energy: -423.543 where: short stacking energy: -159.673 Base-Backbone interact. energy: -0.123 local terms energy: -161.939883 where: bonds (distance) C4'-P energy: -24.564 bonds (distance) P-C4' energy: -31.274 flat angles C4'-P-C4' energy: -33.295 flat angles P-C4'-P energy: -22.586 tors. eta vs tors. theta energy: -50.220 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: 4 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -575.183791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.183791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.690050 (E_RNA) where: Base-Base interactions energy: -428.040 where: short stacking energy: -164.700 Base-Backbone interact. energy: -0.007 local terms energy: -147.642413 where: bonds (distance) C4'-P energy: -16.351 bonds (distance) P-C4' energy: -26.899 flat angles C4'-P-C4' energy: -30.311 flat angles P-C4'-P energy: -22.430 tors. eta vs tors. theta energy: -51.651 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: 400 Temperature: 1.250000 Total energy: -497.524568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.524568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.171194 (E_RNA) where: Base-Base interactions energy: -380.716 where: short stacking energy: -141.728 Base-Backbone interact. energy: -1.245 local terms energy: -117.209472 where: bonds (distance) C4'-P energy: -21.485 bonds (distance) P-C4' energy: -20.454 flat angles C4'-P-C4' energy: -26.395 flat angles P-C4'-P energy: -10.334 tors. eta vs tors. theta energy: -38.542 Dist. restrs. and SS energy: 1.647 (S_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: 400 Temperature: 1.300000 Total energy: -491.617347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.617347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.069149 (E_RNA) where: Base-Base interactions energy: -374.152 where: short stacking energy: -141.135 Base-Backbone interact. energy: 0.370 local terms energy: -122.286470 where: bonds (distance) C4'-P energy: -15.247 bonds (distance) P-C4' energy: -24.764 flat angles C4'-P-C4' energy: -31.137 flat angles P-C4'-P energy: -13.112 tors. eta vs tors. theta energy: -38.027 Dist. restrs. and SS energy: 4.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -496.300207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.300207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.026441 (E_RNA) where: Base-Base interactions energy: -368.338 where: short stacking energy: -137.022 Base-Backbone interact. energy: -0.965 local terms energy: -128.723651 where: bonds (distance) C4'-P energy: -21.769 bonds (distance) P-C4' energy: -20.812 flat angles C4'-P-C4' energy: -26.574 flat angles P-C4'-P energy: -18.194 tors. eta vs tors. theta energy: -41.375 Dist. restrs. and SS energy: 1.726 (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: 7 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -608.950928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.950928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.036723 (E_RNA) where: Base-Base interactions energy: -440.312 where: short stacking energy: -174.115 Base-Backbone interact. energy: -0.042 local terms energy: -168.683388 where: bonds (distance) C4'-P energy: -30.251 bonds (distance) P-C4' energy: -26.058 flat angles C4'-P-C4' energy: -34.841 flat angles P-C4'-P energy: -24.955 tors. eta vs tors. theta energy: -52.578 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: 9 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -591.002723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.002723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.170772 (E_RNA) where: Base-Base interactions energy: -444.538 where: short stacking energy: -169.584 Base-Backbone interact. energy: -0.138 local terms energy: -146.494542 where: bonds (distance) C4'-P energy: -17.370 bonds (distance) P-C4' energy: -26.256 flat angles C4'-P-C4' energy: -31.712 flat angles P-C4'-P energy: -22.060 tors. eta vs tors. theta energy: -49.097 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -603.268415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.268415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.346390 (E_RNA) where: Base-Base interactions energy: -431.350 where: short stacking energy: -169.223 Base-Backbone interact. energy: -0.123 local terms energy: -171.873593 where: bonds (distance) C4'-P energy: -31.920 bonds (distance) P-C4' energy: -29.188 flat angles C4'-P-C4' energy: -33.892 flat angles P-C4'-P energy: -27.747 tors. eta vs tors. theta energy: -49.126 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -584.373780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.373780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.683689 (E_RNA) where: Base-Base interactions energy: -428.275 where: short stacking energy: -166.552 Base-Backbone interact. energy: -0.002 local terms energy: -156.846101 where: bonds (distance) C4'-P energy: -23.919 bonds (distance) P-C4' energy: -27.914 flat angles C4'-P-C4' energy: -34.313 flat angles P-C4'-P energy: -22.243 tors. eta vs tors. theta energy: -48.458 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.439 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -569.913453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.913453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.131992 (E_RNA) where: Base-Base interactions energy: -422.211 where: short stacking energy: -160.281 Base-Backbone interact. energy: -0.003 local terms energy: -147.917806 where: bonds (distance) C4'-P energy: -25.387 bonds (distance) P-C4' energy: -23.285 flat angles C4'-P-C4' energy: -28.429 flat angles P-C4'-P energy: -21.885 tors. eta vs tors. theta energy: -48.933 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: 4 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -565.785137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.785137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.977778 (E_RNA) where: Base-Base interactions energy: -424.120 where: short stacking energy: -163.035 Base-Backbone interact. energy: -0.001 local terms energy: -143.602572 where: bonds (distance) C4'-P energy: -21.355 bonds (distance) P-C4' energy: -24.860 flat angles C4'-P-C4' energy: -26.059 flat angles P-C4'-P energy: -24.912 tors. eta vs tors. theta energy: -46.416 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.745 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -570.945588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.945588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.446020 (E_RNA) where: Base-Base interactions energy: -427.915 where: short stacking energy: -166.273 Base-Backbone interact. energy: -0.042 local terms energy: -143.488787 where: bonds (distance) C4'-P energy: -26.127 bonds (distance) P-C4' energy: -16.230 flat angles C4'-P-C4' energy: -27.600 flat angles P-C4'-P energy: -25.359 tors. eta vs tors. theta energy: -48.174 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: 8, replica: 2 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -504.912076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.912076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.046786 (E_RNA) where: Base-Base interactions energy: -371.676 where: short stacking energy: -133.553 Base-Backbone interact. energy: 0.096 local terms energy: -134.467339 where: bonds (distance) C4'-P energy: -18.410 bonds (distance) P-C4' energy: -28.541 flat angles C4'-P-C4' energy: -25.942 flat angles P-C4'-P energy: -24.654 tors. eta vs tors. theta energy: -36.921 Dist. restrs. and SS energy: 1.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -508.852198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.852198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.668405 (E_RNA) where: Base-Base interactions energy: -380.345 where: short stacking energy: -137.385 Base-Backbone interact. energy: 4.994 local terms energy: -134.316876 where: bonds (distance) C4'-P energy: -17.132 bonds (distance) P-C4' energy: -29.634 flat angles C4'-P-C4' energy: -29.536 flat angles P-C4'-P energy: -21.825 tors. eta vs tors. theta energy: -36.190 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -513.560016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.560016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.825386 (E_RNA) where: Base-Base interactions energy: -382.714 where: short stacking energy: -138.850 Base-Backbone interact. energy: 1.943 local terms energy: -133.054730 where: bonds (distance) C4'-P energy: -17.801 bonds (distance) P-C4' energy: -28.839 flat angles C4'-P-C4' energy: -27.889 flat angles P-C4'-P energy: -22.945 tors. eta vs tors. theta energy: -35.580 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: 9 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -608.986209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.986209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.141398 (E_RNA) where: Base-Base interactions energy: -446.631 where: short stacking energy: -170.948 Base-Backbone interact. energy: -0.002 local terms energy: -163.842588 where: bonds (distance) C4'-P energy: -29.090 bonds (distance) P-C4' energy: -26.688 flat angles C4'-P-C4' energy: -32.662 flat angles P-C4'-P energy: -26.756 tors. eta vs tors. theta energy: -48.648 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.334 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -605.148187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.148187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.513698 (E_RNA) where: Base-Base interactions energy: -434.760 where: short stacking energy: -171.368 Base-Backbone interact. energy: -0.000 local terms energy: -170.753214 where: bonds (distance) C4'-P energy: -29.919 bonds (distance) P-C4' energy: -35.008 flat angles C4'-P-C4' energy: -30.795 flat angles P-C4'-P energy: -24.004 tors. eta vs tors. theta energy: -51.028 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -605.209661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.209661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.748341 (E_RNA) where: Base-Base interactions energy: -434.598 where: short stacking energy: -175.107 Base-Backbone interact. energy: -0.002 local terms energy: -171.148562 where: bonds (distance) C4'-P energy: -25.388 bonds (distance) P-C4' energy: -33.148 flat angles C4'-P-C4' energy: -33.224 flat angles P-C4'-P energy: -28.210 tors. eta vs tors. theta energy: -51.179 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: 4, replica: 6 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -583.367827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.367827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.680663 (E_RNA) where: Base-Base interactions energy: -427.021 where: short stacking energy: -162.472 Base-Backbone interact. energy: -0.000 local terms energy: -157.219474 where: bonds (distance) C4'-P energy: -31.424 bonds (distance) P-C4' energy: -21.670 flat angles C4'-P-C4' energy: -30.785 flat angles P-C4'-P energy: -23.017 tors. eta vs tors. theta energy: -50.324 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.561 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -570.309382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.309382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.937547 (E_RNA) where: Base-Base interactions energy: -415.595 where: short stacking energy: -159.978 Base-Backbone interact. energy: -0.001 local terms energy: -155.342047 where: bonds (distance) C4'-P energy: -22.801 bonds (distance) P-C4' energy: -28.172 flat angles C4'-P-C4' energy: -33.783 flat angles P-C4'-P energy: -22.642 tors. eta vs tors. theta energy: -47.944 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: 5 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -557.715608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.715608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.168563 (E_RNA) where: Base-Base interactions energy: -413.561 where: short stacking energy: -162.088 Base-Backbone interact. energy: -0.250 local terms energy: -144.357661 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -23.349 flat angles C4'-P-C4' energy: -26.410 flat angles P-C4'-P energy: -20.575 tors. eta vs tors. theta energy: -49.668 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -574.327174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.327174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.803094 (E_RNA) where: Base-Base interactions energy: -415.913 where: short stacking energy: -159.898 Base-Backbone interact. energy: -0.006 local terms energy: -158.884476 where: bonds (distance) C4'-P energy: -29.435 bonds (distance) P-C4' energy: -28.718 flat angles C4'-P-C4' energy: -30.589 flat angles P-C4'-P energy: -19.855 tors. eta vs tors. theta energy: -50.288 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -494.793458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.793458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.830846 (E_RNA) where: Base-Base interactions energy: -359.943 where: short stacking energy: -131.320 Base-Backbone interact. energy: -0.289 local terms energy: -135.599000 where: bonds (distance) C4'-P energy: -24.693 bonds (distance) P-C4' energy: -26.278 flat angles C4'-P-C4' energy: -28.270 flat angles P-C4'-P energy: -19.950 tors. eta vs tors. theta energy: -36.409 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: 9, replica: 3 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -520.401592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.401592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.791326 (E_RNA) where: Base-Base interactions energy: -398.225 where: short stacking energy: -155.438 Base-Backbone interact. energy: 0.662 local terms energy: -123.228915 where: bonds (distance) C4'-P energy: -18.172 bonds (distance) P-C4' energy: -17.132 flat angles C4'-P-C4' energy: -28.038 flat angles P-C4'-P energy: -21.889 tors. eta vs tors. theta energy: -37.997 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -471.852560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.852560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.468614 (E_RNA) where: Base-Base interactions energy: -362.423 where: short stacking energy: -131.243 Base-Backbone interact. energy: 1.577 local terms energy: -111.623521 where: bonds (distance) C4'-P energy: -14.056 bonds (distance) P-C4' energy: -21.133 flat angles C4'-P-C4' energy: -24.513 flat angles P-C4'-P energy: -17.585 tors. eta vs tors. theta energy: -34.337 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: 1, replica: 9 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -609.043126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.043126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.203160 (E_RNA) where: Base-Base interactions energy: -439.708 where: short stacking energy: -168.934 Base-Backbone interact. energy: -0.001 local terms energy: -171.037168 where: bonds (distance) C4'-P energy: -31.383 bonds (distance) P-C4' energy: -30.506 flat angles C4'-P-C4' energy: -32.760 flat angles P-C4'-P energy: -27.267 tors. eta vs tors. theta energy: -49.121 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.543 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -602.895743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.895743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.047788 (E_RNA) where: Base-Base interactions energy: -441.847 where: short stacking energy: -171.040 Base-Backbone interact. energy: -0.001 local terms energy: -161.200029 where: bonds (distance) C4'-P energy: -23.613 bonds (distance) P-C4' energy: -29.000 flat angles C4'-P-C4' energy: -32.943 flat angles P-C4'-P energy: -24.429 tors. eta vs tors. theta energy: -51.215 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -594.165716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.165716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.458335 (E_RNA) where: Base-Base interactions energy: -436.123 where: short stacking energy: -172.028 Base-Backbone interact. energy: 0.429 local terms energy: -158.763782 where: bonds (distance) C4'-P energy: -27.746 bonds (distance) P-C4' energy: -26.061 flat angles C4'-P-C4' energy: -30.683 flat angles P-C4'-P energy: -26.070 tors. eta vs tors. theta energy: -48.203 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -583.164985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.164985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.432849 (E_RNA) where: Base-Base interactions energy: -431.084 where: short stacking energy: -163.646 Base-Backbone interact. energy: -0.291 local terms energy: -152.057613 where: bonds (distance) C4'-P energy: -15.781 bonds (distance) P-C4' energy: -30.971 flat angles C4'-P-C4' energy: -32.523 flat angles P-C4'-P energy: -24.804 tors. eta vs tors. theta energy: -47.979 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -577.937943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.937943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.055816 (E_RNA) where: Base-Base interactions energy: -430.037 where: short stacking energy: -163.796 Base-Backbone interact. energy: -0.004 local terms energy: -148.014784 where: bonds (distance) C4'-P energy: -13.998 bonds (distance) P-C4' energy: -29.232 flat angles C4'-P-C4' energy: -32.412 flat angles P-C4'-P energy: -23.237 tors. eta vs tors. theta energy: -49.136 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: 403 Temperature: 1.150000 Total energy: -584.576099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.576099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.696764 (E_RNA) where: Base-Base interactions energy: -436.107 where: short stacking energy: -169.575 Base-Backbone interact. energy: -0.000 local terms energy: -148.589392 where: bonds (distance) C4'-P energy: -22.737 bonds (distance) P-C4' energy: -23.212 flat angles C4'-P-C4' energy: -30.517 flat angles P-C4'-P energy: -22.632 tors. eta vs tors. theta energy: -49.491 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: 5 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -564.733068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.733068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.910819 (E_RNA) where: Base-Base interactions energy: -411.719 where: short stacking energy: -159.361 Base-Backbone interact. energy: -0.027 local terms energy: -153.165228 where: bonds (distance) C4'-P energy: -28.718 bonds (distance) P-C4' energy: -24.929 flat angles C4'-P-C4' energy: -30.710 flat angles P-C4'-P energy: -20.257 tors. eta vs tors. theta energy: -48.552 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -522.888819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.888819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.452065 (E_RNA) where: Base-Base interactions energy: -390.783 where: short stacking energy: -144.026 Base-Backbone interact. energy: 1.012 local terms energy: -133.680624 where: bonds (distance) C4'-P energy: -24.254 bonds (distance) P-C4' energy: -23.379 flat angles C4'-P-C4' energy: -30.924 flat angles P-C4'-P energy: -16.489 tors. eta vs tors. theta energy: -38.634 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -475.010660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.010660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.591482 (E_RNA) where: Base-Base interactions energy: -353.429 where: short stacking energy: -135.410 Base-Backbone interact. energy: 1.185 local terms energy: -126.347595 where: bonds (distance) C4'-P energy: -24.339 bonds (distance) P-C4' energy: -23.301 flat angles C4'-P-C4' energy: -28.704 flat angles P-C4'-P energy: -17.526 tors. eta vs tors. theta energy: -32.478 Dist. restrs. and SS energy: 3.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -475.137162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.137162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.794036 (E_RNA) where: Base-Base interactions energy: -365.341 where: short stacking energy: -130.790 Base-Backbone interact. energy: 2.602 local terms energy: -113.054945 where: bonds (distance) C4'-P energy: -15.853 bonds (distance) P-C4' energy: -24.782 flat angles C4'-P-C4' energy: -18.609 flat angles P-C4'-P energy: -16.887 tors. eta vs tors. theta energy: -36.923 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: 1, replica: 7 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -608.421725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.421725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.539186 (E_RNA) where: Base-Base interactions energy: -443.841 where: short stacking energy: -169.984 Base-Backbone interact. energy: -0.006 local terms energy: -164.692437 where: bonds (distance) C4'-P energy: -28.039 bonds (distance) P-C4' energy: -27.940 flat angles C4'-P-C4' energy: -35.031 flat angles P-C4'-P energy: -23.632 tors. eta vs tors. theta energy: -50.050 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: 404 Temperature: 0.950000 Total energy: -598.458499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.458499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.484283 (E_RNA) where: Base-Base interactions energy: -436.080 where: short stacking energy: -164.320 Base-Backbone interact. energy: -0.047 local terms energy: -162.357614 where: bonds (distance) C4'-P energy: -25.313 bonds (distance) P-C4' energy: -32.129 flat angles C4'-P-C4' energy: -31.093 flat angles P-C4'-P energy: -23.853 tors. eta vs tors. theta energy: -49.971 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: 4 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -595.687490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.687490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.995902 (E_RNA) where: Base-Base interactions energy: -434.586 where: short stacking energy: -162.668 Base-Backbone interact. energy: -0.289 local terms energy: -161.120859 where: bonds (distance) C4'-P energy: -28.660 bonds (distance) P-C4' energy: -28.144 flat angles C4'-P-C4' energy: -33.467 flat angles P-C4'-P energy: -18.770 tors. eta vs tors. theta energy: -52.079 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: 1 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -593.170685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.170685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.355550 (E_RNA) where: Base-Base interactions energy: -430.413 where: short stacking energy: -163.761 Base-Backbone interact. energy: -0.002 local terms energy: -162.940695 where: bonds (distance) C4'-P energy: -28.466 bonds (distance) P-C4' energy: -29.523 flat angles C4'-P-C4' energy: -33.848 flat angles P-C4'-P energy: -22.171 tors. eta vs tors. theta energy: -48.934 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -581.787290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.787290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.038253 (E_RNA) where: Base-Base interactions energy: -423.404 where: short stacking energy: -165.405 Base-Backbone interact. energy: -0.001 local terms energy: -158.633105 where: bonds (distance) C4'-P energy: -27.289 bonds (distance) P-C4' energy: -29.381 flat angles C4'-P-C4' energy: -29.246 flat angles P-C4'-P energy: -23.668 tors. eta vs tors. theta energy: -49.049 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: 404 Temperature: 1.150000 Total energy: -572.022457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.022457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.398345 (E_RNA) where: Base-Base interactions energy: -418.981 where: short stacking energy: -155.390 Base-Backbone interact. energy: -0.361 local terms energy: -153.056027 where: bonds (distance) C4'-P energy: -26.698 bonds (distance) P-C4' energy: -27.271 flat angles C4'-P-C4' energy: -28.744 flat angles P-C4'-P energy: -21.476 tors. eta vs tors. theta energy: -48.866 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: 5 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -568.477663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.477663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.638756 (E_RNA) where: Base-Base interactions energy: -425.634 where: short stacking energy: -168.353 Base-Backbone interact. energy: -0.009 local terms energy: -144.147133 where: bonds (distance) C4'-P energy: -25.735 bonds (distance) P-C4' energy: -18.895 flat angles C4'-P-C4' energy: -25.939 flat angles P-C4'-P energy: -25.111 tors. eta vs tors. theta energy: -48.467 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.151 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -523.068094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.068094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.873255 (E_RNA) where: Base-Base interactions energy: -390.206 where: short stacking energy: -158.580 Base-Backbone interact. energy: 0.583 local terms energy: -134.250457 where: bonds (distance) C4'-P energy: -20.439 bonds (distance) P-C4' energy: -22.230 flat angles C4'-P-C4' energy: -28.369 flat angles P-C4'-P energy: -21.102 tors. eta vs tors. theta energy: -42.110 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -488.188135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.188135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.473543 (E_RNA) where: Base-Base interactions energy: -371.609 where: short stacking energy: -134.208 Base-Backbone interact. energy: -0.561 local terms energy: -117.303284 where: bonds (distance) C4'-P energy: -18.827 bonds (distance) P-C4' energy: -20.988 flat angles C4'-P-C4' energy: -25.194 flat angles P-C4'-P energy: -17.673 tors. eta vs tors. theta energy: -34.621 Dist. restrs. and SS energy: 1.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -481.713232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.713232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.654939 (E_RNA) where: Base-Base interactions energy: -358.048 where: short stacking energy: -132.600 Base-Backbone interact. energy: -0.790 local terms energy: -124.816737 where: bonds (distance) C4'-P energy: -25.376 bonds (distance) P-C4' energy: -17.697 flat angles C4'-P-C4' energy: -20.469 flat angles P-C4'-P energy: -21.257 tors. eta vs tors. theta energy: -40.016 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: 7 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -601.193087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.193087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.371060 (E_RNA) where: Base-Base interactions energy: -430.998 where: short stacking energy: -166.334 Base-Backbone interact. energy: -0.001 local terms energy: -170.371886 where: bonds (distance) C4'-P energy: -31.752 bonds (distance) P-C4' energy: -27.349 flat angles C4'-P-C4' energy: -33.682 flat angles P-C4'-P energy: -27.687 tors. eta vs tors. theta energy: -49.902 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -601.853553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.853553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.043292 (E_RNA) where: Base-Base interactions energy: -442.222 where: short stacking energy: -170.295 Base-Backbone interact. energy: -0.035 local terms energy: -159.786377 where: bonds (distance) C4'-P energy: -23.563 bonds (distance) P-C4' energy: -30.357 flat angles C4'-P-C4' energy: -35.291 flat angles P-C4'-P energy: -21.457 tors. eta vs tors. theta energy: -49.119 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -586.073585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.073585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.270308 (E_RNA) where: Base-Base interactions energy: -429.057 where: short stacking energy: -166.354 Base-Backbone interact. energy: -0.009 local terms energy: -158.400753 where: bonds (distance) C4'-P energy: -26.484 bonds (distance) P-C4' energy: -24.202 flat angles C4'-P-C4' energy: -32.898 flat angles P-C4'-P energy: -24.949 tors. eta vs tors. theta energy: -49.868 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.196 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -590.670782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.670782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.264552 (E_RNA) where: Base-Base interactions energy: -435.406 where: short stacking energy: -167.951 Base-Backbone interact. energy: -0.001 local terms energy: -155.857327 where: bonds (distance) C4'-P energy: -27.316 bonds (distance) P-C4' energy: -26.869 flat angles C4'-P-C4' energy: -28.674 flat angles P-C4'-P energy: -24.273 tors. eta vs tors. theta energy: -48.726 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: 5, replica: 1 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -576.911894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.911894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.202717 (E_RNA) where: Base-Base interactions energy: -425.437 where: short stacking energy: -167.616 Base-Backbone interact. energy: -0.001 local terms energy: -152.764407 where: bonds (distance) C4'-P energy: -28.547 bonds (distance) P-C4' energy: -23.418 flat angles C4'-P-C4' energy: -28.967 flat angles P-C4'-P energy: -21.721 tors. eta vs tors. theta energy: -50.111 Dist. restrs. and SS energy: 1.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -569.233208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.233208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.745055 (E_RNA) where: Base-Base interactions energy: -422.475 where: short stacking energy: -167.824 Base-Backbone interact. energy: -0.004 local terms energy: -147.266254 where: bonds (distance) C4'-P energy: -20.885 bonds (distance) P-C4' energy: -26.015 flat angles C4'-P-C4' energy: -31.461 flat angles P-C4'-P energy: -18.554 tors. eta vs tors. theta energy: -50.352 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: 7, replica: 5 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -553.725532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.725532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.634500 (E_RNA) where: Base-Base interactions energy: -422.152 where: short stacking energy: -158.982 Base-Backbone interact. energy: -0.007 local terms energy: -135.782942 where: bonds (distance) C4'-P energy: -22.375 bonds (distance) P-C4' energy: -25.307 flat angles C4'-P-C4' energy: -21.459 flat angles P-C4'-P energy: -19.179 tors. eta vs tors. theta energy: -47.462 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.308 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -519.850205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.850205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.727436 (E_RNA) where: Base-Base interactions energy: -387.114 where: short stacking energy: -139.854 Base-Backbone interact. energy: -0.373 local terms energy: -133.239919 where: bonds (distance) C4'-P energy: -18.082 bonds (distance) P-C4' energy: -25.873 flat angles C4'-P-C4' energy: -32.005 flat angles P-C4'-P energy: -18.212 tors. eta vs tors. theta energy: -39.067 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: 9, replica: 3 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -510.476745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.476745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.158193 (E_RNA) where: Base-Base interactions energy: -388.925 where: short stacking energy: -144.380 Base-Backbone interact. energy: 5.264 local terms energy: -127.497348 where: bonds (distance) C4'-P energy: -14.186 bonds (distance) P-C4' energy: -19.751 flat angles C4'-P-C4' energy: -30.714 flat angles P-C4'-P energy: -19.226 tors. eta vs tors. theta energy: -43.621 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: 10, replica: 2 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -482.468520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.468520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.312797 (E_RNA) where: Base-Base interactions energy: -372.329 where: short stacking energy: -143.903 Base-Backbone interact. energy: 0.772 local terms energy: -111.756261 where: bonds (distance) C4'-P energy: -22.537 bonds (distance) P-C4' energy: -15.309 flat angles C4'-P-C4' energy: -29.757 flat angles P-C4'-P energy: -7.849 tors. eta vs tors. theta energy: -36.305 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -607.656586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.656586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.870976 (E_RNA) where: Base-Base interactions energy: -441.876 where: short stacking energy: -171.626 Base-Backbone interact. energy: -0.122 local terms energy: -165.873169 where: bonds (distance) C4'-P energy: -31.588 bonds (distance) P-C4' energy: -22.992 flat angles C4'-P-C4' energy: -33.774 flat angles P-C4'-P energy: -25.981 tors. eta vs tors. theta energy: -51.537 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -598.930087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.930087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.134631 (E_RNA) where: Base-Base interactions energy: -439.347 where: short stacking energy: -171.314 Base-Backbone interact. energy: -0.173 local terms energy: -159.615102 where: bonds (distance) C4'-P energy: -26.037 bonds (distance) P-C4' energy: -30.798 flat angles C4'-P-C4' energy: -32.665 flat angles P-C4'-P energy: -19.822 tors. eta vs tors. theta energy: -50.295 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: 406 Temperature: 1.000000 Total energy: -595.492977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.492977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.692341 (E_RNA) where: Base-Base interactions energy: -441.178 where: short stacking energy: -169.509 Base-Backbone interact. energy: -0.122 local terms energy: -154.392135 where: bonds (distance) C4'-P energy: -23.452 bonds (distance) P-C4' energy: -28.939 flat angles C4'-P-C4' energy: -30.720 flat angles P-C4'-P energy: -22.686 tors. eta vs tors. theta energy: -48.595 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: 9 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -585.922135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.922135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.572768 (E_RNA) where: Base-Base interactions energy: -430.001 where: short stacking energy: -165.583 Base-Backbone interact. energy: -0.244 local terms energy: -156.950658 where: bonds (distance) C4'-P energy: -27.421 bonds (distance) P-C4' energy: -23.796 flat angles C4'-P-C4' energy: -32.960 flat angles P-C4'-P energy: -24.272 tors. eta vs tors. theta energy: -48.501 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.622 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -581.458235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.458235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.678957 (E_RNA) where: Base-Base interactions energy: -419.736 where: short stacking energy: -158.614 Base-Backbone interact. energy: -0.001 local terms energy: -161.941921 where: bonds (distance) C4'-P energy: -23.898 bonds (distance) P-C4' energy: -32.156 flat angles C4'-P-C4' energy: -33.542 flat angles P-C4'-P energy: -22.510 tors. eta vs tors. theta energy: -49.837 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -577.516606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.516606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.697120 (E_RNA) where: Base-Base interactions energy: -424.891 where: short stacking energy: -160.770 Base-Backbone interact. energy: -0.001 local terms energy: -152.804749 where: bonds (distance) C4'-P energy: -17.395 bonds (distance) P-C4' energy: -28.648 flat angles C4'-P-C4' energy: -33.064 flat angles P-C4'-P energy: -23.556 tors. eta vs tors. theta energy: -50.142 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -527.105657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.105657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.337626 (E_RNA) where: Base-Base interactions energy: -384.295 where: short stacking energy: -142.465 Base-Backbone interact. energy: 2.745 local terms energy: -147.787722 where: bonds (distance) C4'-P energy: -18.895 bonds (distance) P-C4' energy: -30.382 flat angles C4'-P-C4' energy: -33.153 flat angles P-C4'-P energy: -23.915 tors. eta vs tors. theta energy: -41.443 Dist. restrs. and SS energy: 2.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -548.623645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.623645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.050631 (E_RNA) where: Base-Base interactions energy: -415.571 where: short stacking energy: -155.390 Base-Backbone interact. energy: -0.001 local terms energy: -135.478676 where: bonds (distance) C4'-P energy: -17.823 bonds (distance) P-C4' energy: -17.642 flat angles C4'-P-C4' energy: -29.509 flat angles P-C4'-P energy: -21.939 tors. eta vs tors. theta energy: -48.566 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -515.689032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.689032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.386816 (E_RNA) where: Base-Base interactions energy: -387.822 where: short stacking energy: -134.976 Base-Backbone interact. energy: 1.881 local terms energy: -130.446666 where: bonds (distance) C4'-P energy: -21.209 bonds (distance) P-C4' energy: -30.217 flat angles C4'-P-C4' energy: -23.357 flat angles P-C4'-P energy: -17.377 tors. eta vs tors. theta energy: -38.286 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -494.789499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.789499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.954183 (E_RNA) where: Base-Base interactions energy: -370.823 where: short stacking energy: -140.328 Base-Backbone interact. energy: 2.560 local terms energy: -129.690875 where: bonds (distance) C4'-P energy: -20.468 bonds (distance) P-C4' energy: -28.340 flat angles C4'-P-C4' energy: -23.306 flat angles P-C4'-P energy: -20.378 tors. eta vs tors. theta energy: -37.199 Dist. restrs. and SS energy: 3.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -610.862984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.862984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.336007 (E_RNA) where: Base-Base interactions energy: -444.784 where: short stacking energy: -175.069 Base-Backbone interact. energy: -0.000 local terms energy: -166.551256 where: bonds (distance) C4'-P energy: -25.069 bonds (distance) P-C4' energy: -31.137 flat angles C4'-P-C4' energy: -34.675 flat angles P-C4'-P energy: -25.928 tors. eta vs tors. theta energy: -49.742 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: 2, replica: 10 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -597.638263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.638263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.846646 (E_RNA) where: Base-Base interactions energy: -440.377 where: short stacking energy: -169.554 Base-Backbone interact. energy: -0.001 local terms energy: -157.468614 where: bonds (distance) C4'-P energy: -22.349 bonds (distance) P-C4' energy: -25.488 flat angles C4'-P-C4' energy: -31.688 flat angles P-C4'-P energy: -28.169 tors. eta vs tors. theta energy: -49.775 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: 407 Temperature: 1.000000 Total energy: -584.231657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.231657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.914101 (E_RNA) where: Base-Base interactions energy: -423.642 where: short stacking energy: -158.306 Base-Backbone interact. energy: -0.124 local terms energy: -161.148589 where: bonds (distance) C4'-P energy: -27.034 bonds (distance) P-C4' energy: -32.267 flat angles C4'-P-C4' energy: -34.840 flat angles P-C4'-P energy: -18.284 tors. eta vs tors. theta energy: -48.724 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -588.945882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.945882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.462002 (E_RNA) where: Base-Base interactions energy: -427.679 where: short stacking energy: -169.681 Base-Backbone interact. energy: -0.000 local terms energy: -161.782746 where: bonds (distance) C4'-P energy: -26.885 bonds (distance) P-C4' energy: -27.918 flat angles C4'-P-C4' energy: -29.932 flat angles P-C4'-P energy: -24.208 tors. eta vs tors. theta energy: -52.840 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: 9 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -584.007993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.007993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.325872 (E_RNA) where: Base-Base interactions energy: -426.958 where: short stacking energy: -163.736 Base-Backbone interact. energy: -0.001 local terms energy: -157.367142 where: bonds (distance) C4'-P energy: -26.012 bonds (distance) P-C4' energy: -29.091 flat angles C4'-P-C4' energy: -29.514 flat angles P-C4'-P energy: -24.621 tors. eta vs tors. theta energy: -48.128 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: 6, replica: 8 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -527.957032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.957032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.961173 (E_RNA) where: Base-Base interactions energy: -388.745 where: short stacking energy: -141.470 Base-Backbone interact. energy: -0.175 local terms energy: -140.041614 where: bonds (distance) C4'-P energy: -27.195 bonds (distance) P-C4' energy: -24.194 flat angles C4'-P-C4' energy: -26.012 flat angles P-C4'-P energy: -23.696 tors. eta vs tors. theta energy: -38.945 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: 7, replica: 1 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -561.673638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.673638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.113980 (E_RNA) where: Base-Base interactions energy: -408.234 where: short stacking energy: -155.260 Base-Backbone interact. energy: -0.008 local terms energy: -153.871268 where: bonds (distance) C4'-P energy: -23.793 bonds (distance) P-C4' energy: -25.295 flat angles C4'-P-C4' energy: -29.987 flat angles P-C4'-P energy: -22.736 tors. eta vs tors. theta energy: -52.060 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: 3 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -541.023874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.023874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.690116 (E_RNA) where: Base-Base interactions energy: -390.711 where: short stacking energy: -145.797 Base-Backbone interact. energy: -0.824 local terms energy: -151.154540 where: bonds (distance) C4'-P energy: -28.033 bonds (distance) P-C4' energy: -28.502 flat angles C4'-P-C4' energy: -28.431 flat angles P-C4'-P energy: -24.155 tors. eta vs tors. theta energy: -42.032 Dist. restrs. and SS energy: 1.666 (S_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: 407 Temperature: 1.300000 Total energy: -554.401937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.401937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.215555 (E_RNA) where: Base-Base interactions energy: -409.835 where: short stacking energy: -159.292 Base-Backbone interact. energy: -0.277 local terms energy: -145.721739 where: bonds (distance) C4'-P energy: -22.049 bonds (distance) P-C4' energy: -28.000 flat angles C4'-P-C4' energy: -29.053 flat angles P-C4'-P energy: -16.935 tors. eta vs tors. theta energy: -49.685 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.618 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -485.258190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.258190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.358940 (E_RNA) where: Base-Base interactions energy: -354.432 where: short stacking energy: -132.932 Base-Backbone interact. energy: 0.671 local terms energy: -134.597336 where: bonds (distance) C4'-P energy: -26.380 bonds (distance) P-C4' energy: -23.302 flat angles C4'-P-C4' energy: -28.512 flat angles P-C4'-P energy: -19.444 tors. eta vs tors. theta energy: -36.959 Dist. restrs. and SS energy: 3.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -606.299280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.299280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.623551 (E_RNA) where: Base-Base interactions energy: -434.831 where: short stacking energy: -168.509 Base-Backbone interact. energy: -0.122 local terms energy: -171.669632 where: bonds (distance) C4'-P energy: -29.187 bonds (distance) P-C4' energy: -32.338 flat angles C4'-P-C4' energy: -33.796 flat angles P-C4'-P energy: -25.737 tors. eta vs tors. theta energy: -50.611 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: 2, replica: 7 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -598.175693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.175693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.227372 (E_RNA) where: Base-Base interactions energy: -436.009 where: short stacking energy: -169.509 Base-Backbone interact. energy: -0.115 local terms energy: -162.103375 where: bonds (distance) C4'-P energy: -30.102 bonds (distance) P-C4' energy: -26.035 flat angles C4'-P-C4' energy: -32.265 flat angles P-C4'-P energy: -24.865 tors. eta vs tors. theta energy: -48.836 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -587.631771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.631771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.926837 (E_RNA) where: Base-Base interactions energy: -424.928 where: short stacking energy: -164.691 Base-Backbone interact. energy: -0.003 local terms energy: -163.468314 where: bonds (distance) C4'-P energy: -31.870 bonds (distance) P-C4' energy: -30.618 flat angles C4'-P-C4' energy: -30.852 flat angles P-C4'-P energy: -20.409 tors. eta vs tors. theta energy: -49.719 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.472 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -588.505425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.505425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.562988 (E_RNA) where: Base-Base interactions energy: -433.612 where: short stacking energy: -164.172 Base-Backbone interact. energy: -0.031 local terms energy: -154.919636 where: bonds (distance) C4'-P energy: -26.929 bonds (distance) P-C4' energy: -28.136 flat angles C4'-P-C4' energy: -29.264 flat angles P-C4'-P energy: -21.211 tors. eta vs tors. theta energy: -49.379 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: 408 Temperature: 1.100000 Total energy: -572.784777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.784777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.126665 (E_RNA) where: Base-Base interactions energy: -417.994 where: short stacking energy: -165.527 Base-Backbone interact. energy: -0.157 local terms energy: -154.976024 where: bonds (distance) C4'-P energy: -28.883 bonds (distance) P-C4' energy: -26.097 flat angles C4'-P-C4' energy: -29.875 flat angles P-C4'-P energy: -20.399 tors. eta vs tors. theta energy: -49.722 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -536.939882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.939882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.349977 (E_RNA) where: Base-Base interactions energy: -393.413 where: short stacking energy: -145.093 Base-Backbone interact. energy: -0.263 local terms energy: -143.673545 where: bonds (distance) C4'-P energy: -26.149 bonds (distance) P-C4' energy: -26.607 flat angles C4'-P-C4' energy: -29.958 flat angles P-C4'-P energy: -22.948 tors. eta vs tors. theta energy: -38.011 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -535.924270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.924270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.729714 (E_RNA) where: Base-Base interactions energy: -405.259 where: short stacking energy: -144.306 Base-Backbone interact. energy: 4.615 local terms energy: -136.085952 where: bonds (distance) C4'-P energy: -24.672 bonds (distance) P-C4' energy: -21.590 flat angles C4'-P-C4' energy: -29.511 flat angles P-C4'-P energy: -21.527 tors. eta vs tors. theta energy: -38.787 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -555.129361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.129361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.309466 (E_RNA) where: Base-Base interactions energy: -414.827 where: short stacking energy: -155.289 Base-Backbone interact. energy: -0.122 local terms energy: -141.360354 where: bonds (distance) C4'-P energy: -20.454 bonds (distance) P-C4' energy: -21.213 flat angles C4'-P-C4' energy: -30.792 flat angles P-C4'-P energy: -17.736 tors. eta vs tors. theta energy: -51.165 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: 9, replica: 2 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -483.391086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.391086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.053698 (E_RNA) where: Base-Base interactions energy: -363.414 where: short stacking energy: -133.634 Base-Backbone interact. energy: -0.316 local terms energy: -121.323814 where: bonds (distance) C4'-P energy: -24.049 bonds (distance) P-C4' energy: -11.167 flat angles C4'-P-C4' energy: -28.395 flat angles P-C4'-P energy: -22.318 tors. eta vs tors. theta energy: -35.395 Dist. restrs. and SS energy: 1.663 (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: 5 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -528.204725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.204725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.813081 (E_RNA) where: Base-Base interactions energy: -390.126 where: short stacking energy: -149.849 Base-Backbone interact. energy: -0.355 local terms energy: -140.423125 where: bonds (distance) C4'-P energy: -21.870 bonds (distance) P-C4' energy: -24.400 flat angles C4'-P-C4' energy: -28.380 flat angles P-C4'-P energy: -18.275 tors. eta vs tors. theta energy: -47.498 Dist. restrs. and SS energy: 1.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.091 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -600.617157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.617157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.875299 (E_RNA) where: Base-Base interactions energy: -433.723 where: short stacking energy: -171.639 Base-Backbone interact. energy: -0.001 local terms energy: -167.150778 where: bonds (distance) C4'-P energy: -30.163 bonds (distance) P-C4' energy: -28.633 flat angles C4'-P-C4' energy: -33.732 flat angles P-C4'-P energy: -22.984 tors. eta vs tors. theta energy: -51.639 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: 6 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -601.880729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.880729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.434238 (E_RNA) where: Base-Base interactions energy: -435.631 where: short stacking energy: -166.401 Base-Backbone interact. energy: -0.249 local terms energy: -166.553710 where: bonds (distance) C4'-P energy: -24.645 bonds (distance) P-C4' energy: -30.663 flat angles C4'-P-C4' energy: -34.178 flat angles P-C4'-P energy: -26.382 tors. eta vs tors. theta energy: -50.686 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: 7 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -594.777864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.777864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.350546 (E_RNA) where: Base-Base interactions energy: -429.616 where: short stacking energy: -169.981 Base-Backbone interact. energy: -0.030 local terms energy: -165.704151 where: bonds (distance) C4'-P energy: -27.815 bonds (distance) P-C4' energy: -33.430 flat angles C4'-P-C4' energy: -31.751 flat angles P-C4'-P energy: -24.858 tors. eta vs tors. theta energy: -47.851 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -574.568422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.568422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.233383 (E_RNA) where: Base-Base interactions energy: -426.271 where: short stacking energy: -162.803 Base-Backbone interact. energy: -0.020 local terms energy: -148.942113 where: bonds (distance) C4'-P energy: -30.955 bonds (distance) P-C4' energy: -20.801 flat angles C4'-P-C4' energy: -29.544 flat angles P-C4'-P energy: -17.265 tors. eta vs tors. theta energy: -50.378 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: 5, replica: 4 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -580.541617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.541617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.638403 (E_RNA) where: Base-Base interactions energy: -433.547 where: short stacking energy: -165.458 Base-Backbone interact. energy: -0.239 local terms energy: -147.233734 where: bonds (distance) C4'-P energy: -18.550 bonds (distance) P-C4' energy: -26.864 flat angles C4'-P-C4' energy: -30.521 flat angles P-C4'-P energy: -22.557 tors. eta vs tors. theta energy: -48.742 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.381 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -534.517143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.517143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.903981 (E_RNA) where: Base-Base interactions energy: -389.176 where: short stacking energy: -144.873 Base-Backbone interact. energy: -0.711 local terms energy: -149.017046 where: bonds (distance) C4'-P energy: -27.387 bonds (distance) P-C4' energy: -26.735 flat angles C4'-P-C4' energy: -31.047 flat angles P-C4'-P energy: -20.823 tors. eta vs tors. theta energy: -43.026 Dist. restrs. and SS energy: 4.387 (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: 3 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -530.188073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.188073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.470762 (E_RNA) where: Base-Base interactions energy: -400.057 where: short stacking energy: -147.708 Base-Backbone interact. energy: 3.040 local terms energy: -134.453508 where: bonds (distance) C4'-P energy: -24.404 bonds (distance) P-C4' energy: -26.568 flat angles C4'-P-C4' energy: -29.931 flat angles P-C4'-P energy: -15.894 tors. eta vs tors. theta energy: -37.657 Dist. restrs. and SS energy: 1.283 (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: 409 Temperature: 1.250000 Total energy: -561.061374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.061374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.440417 (E_RNA) where: Base-Base interactions energy: -414.847 where: short stacking energy: -159.580 Base-Backbone interact. energy: -0.168 local terms energy: -146.424748 where: bonds (distance) C4'-P energy: -26.805 bonds (distance) P-C4' energy: -22.226 flat angles C4'-P-C4' energy: -29.592 flat angles P-C4'-P energy: -18.939 tors. eta vs tors. theta energy: -48.863 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: 409 Temperature: 1.300000 Total energy: -508.448800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.448800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.776663 (E_RNA) where: Base-Base interactions energy: -386.065 where: short stacking energy: -143.125 Base-Backbone interact. energy: 5.362 local terms energy: -128.073994 where: bonds (distance) C4'-P energy: -24.572 bonds (distance) P-C4' energy: -16.674 flat angles C4'-P-C4' energy: -24.964 flat angles P-C4'-P energy: -23.176 tors. eta vs tors. theta energy: -38.688 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: 10, replica: 5 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -534.043295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.043295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.342166 (E_RNA) where: Base-Base interactions energy: -391.858 where: short stacking energy: -143.627 Base-Backbone interact. energy: -0.015 local terms energy: -145.477557 where: bonds (distance) C4'-P energy: -27.490 bonds (distance) P-C4' energy: -26.353 flat angles C4'-P-C4' energy: -26.167 flat angles P-C4'-P energy: -16.782 tors. eta vs tors. theta energy: -48.686 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.008 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -605.417380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.417380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.030925 (E_RNA) where: Base-Base interactions energy: -440.962 where: short stacking energy: -174.580 Base-Backbone interact. energy: -0.005 local terms energy: -165.063897 where: bonds (distance) C4'-P energy: -24.386 bonds (distance) P-C4' energy: -32.071 flat angles C4'-P-C4' energy: -30.891 flat angles P-C4'-P energy: -25.248 tors. eta vs tors. theta energy: -52.469 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -604.863219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.863219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.070488 (E_RNA) where: Base-Base interactions energy: -437.490 where: short stacking energy: -169.250 Base-Backbone interact. energy: -0.009 local terms energy: -167.572033 where: bonds (distance) C4'-P energy: -29.957 bonds (distance) P-C4' energy: -31.509 flat angles C4'-P-C4' energy: -32.963 flat angles P-C4'-P energy: -21.922 tors. eta vs tors. theta energy: -51.222 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: 9 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -584.005643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.005643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.303278 (E_RNA) where: Base-Base interactions energy: -424.835 where: short stacking energy: -163.734 Base-Backbone interact. energy: -0.003 local terms energy: -159.465047 where: bonds (distance) C4'-P energy: -27.977 bonds (distance) P-C4' energy: -24.720 flat angles C4'-P-C4' energy: -32.019 flat angles P-C4'-P energy: -23.197 tors. eta vs tors. theta energy: -51.552 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: 7 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -589.639799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.639799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.235555 (E_RNA) where: Base-Base interactions energy: -430.455 where: short stacking energy: -163.957 Base-Backbone interact. energy: -0.002 local terms energy: -159.778694 where: bonds (distance) C4'-P energy: -26.759 bonds (distance) P-C4' energy: -31.612 flat angles C4'-P-C4' energy: -27.878 flat angles P-C4'-P energy: -22.763 tors. eta vs tors. theta energy: -50.766 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -549.127183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.127183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.614658 (E_RNA) where: Base-Base interactions energy: -405.152 where: short stacking energy: -151.556 Base-Backbone interact. energy: 1.714 local terms energy: -146.177055 where: bonds (distance) C4'-P energy: -25.485 bonds (distance) P-C4' energy: -29.506 flat angles C4'-P-C4' energy: -31.373 flat angles P-C4'-P energy: -18.375 tors. eta vs tors. theta energy: -41.438 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: 410 Temperature: 1.150000 Total energy: -574.644565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.644565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.951640 (E_RNA) where: Base-Base interactions energy: -416.827 where: short stacking energy: -164.662 Base-Backbone interact. energy: -0.000 local terms energy: -158.124448 where: bonds (distance) C4'-P energy: -23.991 bonds (distance) P-C4' energy: -26.963 flat angles C4'-P-C4' energy: -31.508 flat angles P-C4'-P energy: -25.221 tors. eta vs tors. theta energy: -50.441 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -571.000649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.000649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.351017 (E_RNA) where: Base-Base interactions energy: -423.154 where: short stacking energy: -162.880 Base-Backbone interact. energy: 0.325 local terms energy: -151.977758 where: bonds (distance) C4'-P energy: -23.483 bonds (distance) P-C4' energy: -22.073 flat angles C4'-P-C4' energy: -32.072 flat angles P-C4'-P energy: -22.869 tors. eta vs tors. theta energy: -51.481 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.455 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -516.072381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.072381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.705182 (E_RNA) where: Base-Base interactions energy: -380.888 where: short stacking energy: -141.355 Base-Backbone interact. energy: -0.220 local terms energy: -135.596365 where: bonds (distance) C4'-P energy: -25.449 bonds (distance) P-C4' energy: -16.439 flat angles C4'-P-C4' energy: -32.278 flat angles P-C4'-P energy: -20.037 tors. eta vs tors. theta energy: -41.395 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -522.995682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.995682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.698932 (E_RNA) where: Base-Base interactions energy: -384.138 where: short stacking energy: -147.124 Base-Backbone interact. energy: -0.983 local terms energy: -141.733026 where: bonds (distance) C4'-P energy: -18.597 bonds (distance) P-C4' energy: -26.527 flat angles C4'-P-C4' energy: -29.606 flat angles P-C4'-P energy: -17.917 tors. eta vs tors. theta energy: -49.086 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.155 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -501.583380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.583380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.325728 (E_RNA) where: Base-Base interactions energy: -380.796 where: short stacking energy: -141.664 Base-Backbone interact. energy: -0.173 local terms energy: -121.356832 where: bonds (distance) C4'-P energy: -22.746 bonds (distance) P-C4' energy: -15.019 flat angles C4'-P-C4' energy: -28.902 flat angles P-C4'-P energy: -16.776 tors. eta vs tors. theta energy: -37.914 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: 1, replica: 6 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -601.918728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.918728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.015194 (E_RNA) where: Base-Base interactions energy: -439.704 where: short stacking energy: -169.597 Base-Backbone interact. energy: -0.003 local terms energy: -162.308224 where: bonds (distance) C4'-P energy: -30.402 bonds (distance) P-C4' energy: -23.925 flat angles C4'-P-C4' energy: -30.433 flat angles P-C4'-P energy: -26.525 tors. eta vs tors. theta energy: -51.023 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: 411 Temperature: 0.950000 Total energy: -597.209592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.209592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.287990 (E_RNA) where: Base-Base interactions energy: -433.136 where: short stacking energy: -164.612 Base-Backbone interact. energy: -0.125 local terms energy: -164.026698 where: bonds (distance) C4'-P energy: -24.148 bonds (distance) P-C4' energy: -32.690 flat angles C4'-P-C4' energy: -31.842 flat angles P-C4'-P energy: -26.777 tors. eta vs tors. theta energy: -48.570 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: 411 Temperature: 1.000000 Total energy: -589.872547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.872547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.233777 (E_RNA) where: Base-Base interactions energy: -437.289 where: short stacking energy: -169.452 Base-Backbone interact. energy: -0.000 local terms energy: -152.944186 where: bonds (distance) C4'-P energy: -23.296 bonds (distance) P-C4' energy: -21.859 flat angles C4'-P-C4' energy: -36.027 flat angles P-C4'-P energy: -20.674 tors. eta vs tors. theta energy: -51.089 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: 7 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -588.032906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.032906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.220456 (E_RNA) where: Base-Base interactions energy: -429.754 where: short stacking energy: -169.854 Base-Backbone interact. energy: -0.000 local terms energy: -158.465758 where: bonds (distance) C4'-P energy: -26.906 bonds (distance) P-C4' energy: -26.776 flat angles C4'-P-C4' energy: -32.097 flat angles P-C4'-P energy: -20.846 tors. eta vs tors. theta energy: -51.840 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -533.196532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.196532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.126361 (E_RNA) where: Base-Base interactions energy: -403.791 where: short stacking energy: -146.495 Base-Backbone interact. energy: 1.760 local terms energy: -132.094894 where: bonds (distance) C4'-P energy: -23.250 bonds (distance) P-C4' energy: -22.231 flat angles C4'-P-C4' energy: -28.396 flat angles P-C4'-P energy: -19.027 tors. eta vs tors. theta energy: -39.191 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -581.827353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.827353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.881355 (E_RNA) where: Base-Base interactions energy: -426.690 where: short stacking energy: -165.120 Base-Backbone interact. energy: -0.003 local terms energy: -155.327908 where: bonds (distance) C4'-P energy: -27.066 bonds (distance) P-C4' energy: -23.516 flat angles C4'-P-C4' energy: -31.042 flat angles P-C4'-P energy: -24.945 tors. eta vs tors. theta energy: -48.758 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -565.340051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.340051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.654268 (E_RNA) where: Base-Base interactions energy: -410.527 where: short stacking energy: -158.108 Base-Backbone interact. energy: -0.520 local terms energy: -154.607398 where: bonds (distance) C4'-P energy: -29.962 bonds (distance) P-C4' energy: -23.014 flat angles C4'-P-C4' energy: -28.237 flat angles P-C4'-P energy: -24.740 tors. eta vs tors. theta energy: -48.654 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: 5 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -546.987757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.987757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.231992 (E_RNA) where: Base-Base interactions energy: -407.782 where: short stacking energy: -152.761 Base-Backbone interact. energy: 0.963 local terms energy: -143.180585 where: bonds (distance) C4'-P energy: -20.400 bonds (distance) P-C4' energy: -28.455 flat angles C4'-P-C4' energy: -28.324 flat angles P-C4'-P energy: -18.068 tors. eta vs tors. theta energy: -47.933 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.768 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -525.894066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.894066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.208738 (E_RNA) where: Base-Base interactions energy: -403.907 where: short stacking energy: -143.673 Base-Backbone interact. energy: -1.230 local terms energy: -121.071402 where: bonds (distance) C4'-P energy: -21.681 bonds (distance) P-C4' energy: -13.923 flat angles C4'-P-C4' energy: -25.999 flat angles P-C4'-P energy: -18.996 tors. eta vs tors. theta energy: -40.472 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -474.653318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.653318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.989305 (E_RNA) where: Base-Base interactions energy: -355.488 where: short stacking energy: -136.357 Base-Backbone interact. energy: -0.113 local terms energy: -120.389043 where: bonds (distance) C4'-P energy: -11.603 bonds (distance) P-C4' energy: -23.557 flat angles C4'-P-C4' energy: -24.195 flat angles P-C4'-P energy: -21.767 tors. eta vs tors. theta energy: -39.267 Dist. restrs. and SS energy: 1.336 (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: 412 Temperature: 0.900000 Total energy: -604.479271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.479271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.974457 (E_RNA) where: Base-Base interactions energy: -436.482 where: short stacking energy: -169.832 Base-Backbone interact. energy: -0.156 local terms energy: -168.336157 where: bonds (distance) C4'-P energy: -29.331 bonds (distance) P-C4' energy: -27.708 flat angles C4'-P-C4' energy: -35.477 flat angles P-C4'-P energy: -24.678 tors. eta vs tors. theta energy: -51.143 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: 2, replica: 6 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -599.064817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.064817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.388744 (E_RNA) where: Base-Base interactions energy: -440.225 where: short stacking energy: -174.551 Base-Backbone interact. energy: -0.007 local terms energy: -159.156652 where: bonds (distance) C4'-P energy: -22.720 bonds (distance) P-C4' energy: -29.918 flat angles C4'-P-C4' energy: -32.756 flat angles P-C4'-P energy: -25.327 tors. eta vs tors. theta energy: -48.435 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: 3, replica: 10 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -592.457130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.457130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.658697 (E_RNA) where: Base-Base interactions energy: -436.289 where: short stacking energy: -169.308 Base-Backbone interact. energy: -0.002 local terms energy: -156.367851 where: bonds (distance) C4'-P energy: -27.319 bonds (distance) P-C4' energy: -26.385 flat angles C4'-P-C4' energy: -28.468 flat angles P-C4'-P energy: -23.580 tors. eta vs tors. theta energy: -50.616 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -584.687390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.687390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.922101 (E_RNA) where: Base-Base interactions energy: -424.189 where: short stacking energy: -172.996 Base-Backbone interact. energy: -0.001 local terms energy: -160.731740 where: bonds (distance) C4'-P energy: -24.017 bonds (distance) P-C4' energy: -27.807 flat angles C4'-P-C4' energy: -32.889 flat angles P-C4'-P energy: -25.859 tors. eta vs tors. theta energy: -50.160 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: 1 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -569.632459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.632459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.685011 (E_RNA) where: Base-Base interactions energy: -418.018 where: short stacking energy: -159.262 Base-Backbone interact. energy: -0.010 local terms energy: -152.556857 where: bonds (distance) C4'-P energy: -26.346 bonds (distance) P-C4' energy: -29.257 flat angles C4'-P-C4' energy: -29.938 flat angles P-C4'-P energy: -18.566 tors. eta vs tors. theta energy: -48.449 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.901 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -517.131841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.131841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.737148 (E_RNA) where: Base-Base interactions energy: -381.509 where: short stacking energy: -145.952 Base-Backbone interact. energy: 0.899 local terms energy: -138.127711 where: bonds (distance) C4'-P energy: -23.390 bonds (distance) P-C4' energy: -22.879 flat angles C4'-P-C4' energy: -29.524 flat angles P-C4'-P energy: -21.715 tors. eta vs tors. theta energy: -40.620 Dist. restrs. and SS energy: 1.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -559.491668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.491668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.593907 (E_RNA) where: Base-Base interactions energy: -404.350 where: short stacking energy: -162.413 Base-Backbone interact. energy: 0.696 local terms energy: -156.939918 where: bonds (distance) C4'-P energy: -27.794 bonds (distance) P-C4' energy: -29.683 flat angles C4'-P-C4' energy: -33.688 flat angles P-C4'-P energy: -16.718 tors. eta vs tors. theta energy: -49.056 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: 8, replica: 4 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -553.363224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.363224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.987134 (E_RNA) where: Base-Base interactions energy: -405.606 where: short stacking energy: -158.569 Base-Backbone interact. energy: -0.042 local terms energy: -148.656313 where: bonds (distance) C4'-P energy: -23.599 bonds (distance) P-C4' energy: -25.554 flat angles C4'-P-C4' energy: -31.647 flat angles P-C4'-P energy: -20.286 tors. eta vs tors. theta energy: -47.570 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.318 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -514.656564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.656564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.398987 (E_RNA) where: Base-Base interactions energy: -393.296 where: short stacking energy: -143.633 Base-Backbone interact. energy: 5.249 local terms energy: -127.352816 where: bonds (distance) C4'-P energy: -20.361 bonds (distance) P-C4' energy: -27.243 flat angles C4'-P-C4' energy: -25.686 flat angles P-C4'-P energy: -18.061 tors. eta vs tors. theta energy: -36.003 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -496.782812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.782812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.791150 (E_RNA) where: Base-Base interactions energy: -366.545 where: short stacking energy: -133.647 Base-Backbone interact. energy: -0.264 local terms energy: -130.981866 where: bonds (distance) C4'-P energy: -22.144 bonds (distance) P-C4' energy: -26.941 flat angles C4'-P-C4' energy: -29.669 flat angles P-C4'-P energy: -18.870 tors. eta vs tors. theta energy: -33.358 Dist. restrs. and SS energy: 1.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -614.776304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.776304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.955035 (E_RNA) where: Base-Base interactions energy: -447.092 where: short stacking energy: -169.999 Base-Backbone interact. energy: -0.122 local terms energy: -167.741180 where: bonds (distance) C4'-P energy: -27.519 bonds (distance) P-C4' energy: -33.937 flat angles C4'-P-C4' energy: -33.390 flat angles P-C4'-P energy: -22.866 tors. eta vs tors. theta energy: -50.030 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: 10 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -599.604630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.604630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.921258 (E_RNA) where: Base-Base interactions energy: -438.209 where: short stacking energy: -169.395 Base-Backbone interact. energy: -0.005 local terms energy: -161.706801 where: bonds (distance) C4'-P energy: -25.233 bonds (distance) P-C4' energy: -30.127 flat angles C4'-P-C4' energy: -35.031 flat angles P-C4'-P energy: -22.352 tors. eta vs tors. theta energy: -48.963 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: 3, replica: 6 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -596.200379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.200379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.302717 (E_RNA) where: Base-Base interactions energy: -431.545 where: short stacking energy: -165.113 Base-Backbone interact. energy: -0.279 local terms energy: -164.478556 where: bonds (distance) C4'-P energy: -23.832 bonds (distance) P-C4' energy: -28.368 flat angles C4'-P-C4' energy: -34.495 flat angles P-C4'-P energy: -26.297 tors. eta vs tors. theta energy: -51.487 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: 1 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -578.484879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.484879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.806957 (E_RNA) where: Base-Base interactions energy: -426.028 where: short stacking energy: -164.098 Base-Backbone interact. energy: -0.002 local terms energy: -154.218244 where: bonds (distance) C4'-P energy: -27.061 bonds (distance) P-C4' energy: -28.406 flat angles C4'-P-C4' energy: -26.808 flat angles P-C4'-P energy: -22.941 tors. eta vs tors. theta energy: -49.001 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.442 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -580.697592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.697592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.006201 (E_RNA) where: Base-Base interactions energy: -429.159 where: short stacking energy: -162.624 Base-Backbone interact. energy: -0.291 local terms energy: -151.555779 where: bonds (distance) C4'-P energy: -28.496 bonds (distance) P-C4' energy: -25.047 flat angles C4'-P-C4' energy: -28.658 flat angles P-C4'-P energy: -21.887 tors. eta vs tors. theta energy: -47.468 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -567.292855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.292855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.845769 (E_RNA) where: Base-Base interactions energy: -415.580 where: short stacking energy: -158.391 Base-Backbone interact. energy: -0.012 local terms energy: -153.661818 where: bonds (distance) C4'-P energy: -25.624 bonds (distance) P-C4' energy: -20.960 flat angles C4'-P-C4' energy: -31.546 flat angles P-C4'-P energy: -25.840 tors. eta vs tors. theta energy: -49.693 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.408 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -514.919315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.919315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.555927 (E_RNA) where: Base-Base interactions energy: -381.807 where: short stacking energy: -137.752 Base-Backbone interact. energy: -0.438 local terms energy: -133.310568 where: bonds (distance) C4'-P energy: -30.024 bonds (distance) P-C4' energy: -26.332 flat angles C4'-P-C4' energy: -26.437 flat angles P-C4'-P energy: -16.316 tors. eta vs tors. theta energy: -34.202 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -561.659286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.659286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.363295 (E_RNA) where: Base-Base interactions energy: -417.655 where: short stacking energy: -162.551 Base-Backbone interact. energy: -0.001 local terms energy: -144.707988 where: bonds (distance) C4'-P energy: -25.827 bonds (distance) P-C4' energy: -20.694 flat angles C4'-P-C4' energy: -28.396 flat angles P-C4'-P energy: -20.887 tors. eta vs tors. theta energy: -48.904 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: 9, replica: 3 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -511.191978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.191978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.842323 (E_RNA) where: Base-Base interactions energy: -390.133 where: short stacking energy: -144.639 Base-Backbone interact. energy: 2.292 local terms energy: -124.001344 where: bonds (distance) C4'-P energy: -19.763 bonds (distance) P-C4' energy: -21.208 flat angles C4'-P-C4' energy: -24.011 flat angles P-C4'-P energy: -19.155 tors. eta vs tors. theta energy: -39.864 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -485.809765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.809765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.376363 (E_RNA) where: Base-Base interactions energy: -372.513 where: short stacking energy: -141.789 Base-Backbone interact. energy: 6.744 local terms energy: -122.606882 where: bonds (distance) C4'-P energy: -17.055 bonds (distance) P-C4' energy: -25.978 flat angles C4'-P-C4' energy: -25.488 flat angles P-C4'-P energy: -16.177 tors. eta vs tors. theta energy: -37.907 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: 10 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -598.052736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.052736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.104423 (E_RNA) where: Base-Base interactions energy: -442.048 where: short stacking energy: -169.891 Base-Backbone interact. energy: -0.129 local terms energy: -155.927936 where: bonds (distance) C4'-P energy: -22.446 bonds (distance) P-C4' energy: -27.401 flat angles C4'-P-C4' energy: -31.072 flat angles P-C4'-P energy: -25.840 tors. eta vs tors. theta energy: -49.170 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: 2, replica: 9 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -599.686227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.686227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.743086 (E_RNA) where: Base-Base interactions energy: -444.940 where: short stacking energy: -173.854 Base-Backbone interact. energy: -0.001 local terms energy: -154.801794 where: bonds (distance) C4'-P energy: -24.288 bonds (distance) P-C4' energy: -26.460 flat angles C4'-P-C4' energy: -30.831 flat angles P-C4'-P energy: -23.073 tors. eta vs tors. theta energy: -50.150 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: 3, replica: 1 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -585.161527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.161527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.661845 (E_RNA) where: Base-Base interactions energy: -423.926 where: short stacking energy: -164.013 Base-Backbone interact. energy: -0.268 local terms energy: -162.729119 where: bonds (distance) C4'-P energy: -25.010 bonds (distance) P-C4' energy: -31.440 flat angles C4'-P-C4' energy: -33.755 flat angles P-C4'-P energy: -21.401 tors. eta vs tors. theta energy: -51.124 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.261 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -586.270205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.270205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.755476 (E_RNA) where: Base-Base interactions energy: -423.076 where: short stacking energy: -159.725 Base-Backbone interact. energy: 0.670 local terms energy: -164.348718 where: bonds (distance) C4'-P energy: -32.324 bonds (distance) P-C4' energy: -26.813 flat angles C4'-P-C4' energy: -31.484 flat angles P-C4'-P energy: -23.728 tors. eta vs tors. theta energy: -50.000 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: 5, replica: 5 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -576.088954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.088954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.841919 (E_RNA) where: Base-Base interactions energy: -423.006 where: short stacking energy: -163.905 Base-Backbone interact. energy: -0.001 local terms energy: -153.987723 where: bonds (distance) C4'-P energy: -26.518 bonds (distance) P-C4' energy: -24.045 flat angles C4'-P-C4' energy: -32.037 flat angles P-C4'-P energy: -21.598 tors. eta vs tors. theta energy: -49.789 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.153 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -565.127362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.127362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.558176 (E_RNA) where: Base-Base interactions energy: -418.553 where: short stacking energy: -161.522 Base-Backbone interact. energy: -0.003 local terms energy: -147.001437 where: bonds (distance) C4'-P energy: -26.244 bonds (distance) P-C4' energy: -22.649 flat angles C4'-P-C4' energy: -27.514 flat angles P-C4'-P energy: -22.998 tors. eta vs tors. theta energy: -47.597 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: 4 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -566.202049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.202049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.760846 (E_RNA) where: Base-Base interactions energy: -419.672 where: short stacking energy: -161.280 Base-Backbone interact. energy: -0.213 local terms energy: -146.876740 where: bonds (distance) C4'-P energy: -22.372 bonds (distance) P-C4' energy: -21.057 flat angles C4'-P-C4' energy: -29.096 flat angles P-C4'-P energy: -26.297 tors. eta vs tors. theta energy: -48.055 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: 8, replica: 8 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -506.167314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.167314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.947282 (E_RNA) where: Base-Base interactions energy: -364.774 where: short stacking energy: -134.303 Base-Backbone interact. energy: -1.055 local terms energy: -143.118936 where: bonds (distance) C4'-P energy: -18.981 bonds (distance) P-C4' energy: -31.138 flat angles C4'-P-C4' energy: -31.831 flat angles P-C4'-P energy: -22.284 tors. eta vs tors. theta energy: -38.884 Dist. restrs. and SS energy: 2.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -517.856723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.856723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.732099 (E_RNA) where: Base-Base interactions energy: -385.755 where: short stacking energy: -136.979 Base-Backbone interact. energy: -2.210 local terms energy: -131.766713 where: bonds (distance) C4'-P energy: -21.220 bonds (distance) P-C4' energy: -20.762 flat angles C4'-P-C4' energy: -27.311 flat angles P-C4'-P energy: -23.145 tors. eta vs tors. theta energy: -39.329 Dist. restrs. and SS energy: 1.875 (S_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: 414 Temperature: 1.350000 Total energy: -499.918885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.918885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.287430 (E_RNA) where: Base-Base interactions energy: -379.127 where: short stacking energy: -136.723 Base-Backbone interact. energy: -0.208 local terms energy: -120.952285 where: bonds (distance) C4'-P energy: -25.450 bonds (distance) P-C4' energy: -16.868 flat angles C4'-P-C4' energy: -21.337 flat angles P-C4'-P energy: -17.959 tors. eta vs tors. theta energy: -39.339 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -607.594352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.594352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.906075 (E_RNA) where: Base-Base interactions energy: -439.102 where: short stacking energy: -165.619 Base-Backbone interact. energy: -0.000 local terms energy: -168.804297 where: bonds (distance) C4'-P energy: -26.580 bonds (distance) P-C4' energy: -27.543 flat angles C4'-P-C4' energy: -35.329 flat angles P-C4'-P energy: -27.655 tors. eta vs tors. theta energy: -51.697 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: 1 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -594.835575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.835575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.253936 (E_RNA) where: Base-Base interactions energy: -435.603 where: short stacking energy: -169.644 Base-Backbone interact. energy: -0.000 local terms energy: -160.178912 where: bonds (distance) C4'-P energy: -29.700 bonds (distance) P-C4' energy: -23.213 flat angles C4'-P-C4' energy: -36.541 flat angles P-C4'-P energy: -21.649 tors. eta vs tors. theta energy: -49.076 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.528 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -603.428911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.428911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.492705 (E_RNA) where: Base-Base interactions energy: -433.904 where: short stacking energy: -166.867 Base-Backbone interact. energy: -0.000 local terms energy: -169.588803 where: bonds (distance) C4'-P energy: -27.080 bonds (distance) P-C4' energy: -32.047 flat angles C4'-P-C4' energy: -33.363 flat angles P-C4'-P energy: -25.375 tors. eta vs tors. theta energy: -51.723 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -597.441725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.441725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.534453 (E_RNA) where: Base-Base interactions energy: -438.113 where: short stacking energy: -165.956 Base-Backbone interact. energy: -0.001 local terms energy: -160.005241 where: bonds (distance) C4'-P energy: -31.030 bonds (distance) P-C4' energy: -21.841 flat angles C4'-P-C4' energy: -31.840 flat angles P-C4'-P energy: -24.028 tors. eta vs tors. theta energy: -51.266 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.585 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -581.879058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.879058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.462663 (E_RNA) where: Base-Base interactions energy: -426.503 where: short stacking energy: -159.426 Base-Backbone interact. energy: -0.016 local terms energy: -155.944129 where: bonds (distance) C4'-P energy: -26.851 bonds (distance) P-C4' energy: -27.557 flat angles C4'-P-C4' energy: -31.793 flat angles P-C4'-P energy: -19.595 tors. eta vs tors. theta energy: -50.149 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: 4 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -568.988669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.988669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.218405 (E_RNA) where: Base-Base interactions energy: -420.845 where: short stacking energy: -159.580 Base-Backbone interact. energy: -0.001 local terms energy: -149.109171 where: bonds (distance) C4'-P energy: -23.459 bonds (distance) P-C4' energy: -27.018 flat angles C4'-P-C4' energy: -27.288 flat angles P-C4'-P energy: -21.317 tors. eta vs tors. theta energy: -50.028 Dist. restrs. and SS energy: 0.230 (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: 7 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -551.530818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.530818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.952723 (E_RNA) where: Base-Base interactions energy: -419.114 where: short stacking energy: -161.213 Base-Backbone interact. energy: -0.640 local terms energy: -132.199186 where: bonds (distance) C4'-P energy: -21.284 bonds (distance) P-C4' energy: -19.169 flat angles C4'-P-C4' energy: -26.927 flat angles P-C4'-P energy: -19.214 tors. eta vs tors. theta energy: -45.605 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: 8, replica: 3 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -514.288232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.288232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.478947 (E_RNA) where: Base-Base interactions energy: -380.496 where: short stacking energy: -133.823 Base-Backbone interact. energy: -2.007 local terms energy: -132.976320 where: bonds (distance) C4'-P energy: -22.575 bonds (distance) P-C4' energy: -20.524 flat angles C4'-P-C4' energy: -28.792 flat angles P-C4'-P energy: -21.115 tors. eta vs tors. theta energy: -39.971 Dist. restrs. and SS energy: 1.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -485.992636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.992636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.200877 (E_RNA) where: Base-Base interactions energy: -370.036 where: short stacking energy: -135.521 Base-Backbone interact. energy: 4.650 local terms energy: -122.815849 where: bonds (distance) C4'-P energy: -16.215 bonds (distance) P-C4' energy: -31.192 flat angles C4'-P-C4' energy: -22.916 flat angles P-C4'-P energy: -16.034 tors. eta vs tors. theta energy: -36.459 Dist. restrs. and SS energy: 2.208 (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: 2 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -482.823599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.823599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.290082 (E_RNA) where: Base-Base interactions energy: -352.947 where: short stacking energy: -128.434 Base-Backbone interact. energy: -0.053 local terms energy: -132.290126 where: bonds (distance) C4'-P energy: -20.265 bonds (distance) P-C4' energy: -24.369 flat angles C4'-P-C4' energy: -27.418 flat angles P-C4'-P energy: -20.290 tors. eta vs tors. theta energy: -39.948 Dist. restrs. and SS energy: 2.466 (S_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: 416 Temperature: 0.900000 Total energy: -602.217233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.217233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.293236 (E_RNA) where: Base-Base interactions energy: -442.369 where: short stacking energy: -172.619 Base-Backbone interact. energy: -0.003 local terms energy: -159.921033 where: bonds (distance) C4'-P energy: -26.066 bonds (distance) P-C4' energy: -28.444 flat angles C4'-P-C4' energy: -30.654 flat angles P-C4'-P energy: -25.593 tors. eta vs tors. theta energy: -49.166 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: 1 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -593.778564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.778564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.030816 (E_RNA) where: Base-Base interactions energy: -438.398 where: short stacking energy: -169.033 Base-Backbone interact. energy: -0.002 local terms energy: -156.074724 where: bonds (distance) C4'-P energy: -28.058 bonds (distance) P-C4' energy: -23.385 flat angles C4'-P-C4' energy: -31.862 flat angles P-C4'-P energy: -21.339 tors. eta vs tors. theta energy: -51.430 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.443 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -593.537236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.537236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.808633 (E_RNA) where: Base-Base interactions energy: -437.827 where: short stacking energy: -169.611 Base-Backbone interact. energy: -0.001 local terms energy: -156.782662 where: bonds (distance) C4'-P energy: -20.748 bonds (distance) P-C4' energy: -32.445 flat angles C4'-P-C4' energy: -32.877 flat angles P-C4'-P energy: -21.007 tors. eta vs tors. theta energy: -49.705 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.802 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -586.320083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.320083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.573266 (E_RNA) where: Base-Base interactions energy: -430.295 where: short stacking energy: -167.497 Base-Backbone interact. energy: -0.000 local terms energy: -156.278327 where: bonds (distance) C4'-P energy: -30.115 bonds (distance) P-C4' energy: -20.982 flat angles C4'-P-C4' energy: -33.554 flat angles P-C4'-P energy: -19.711 tors. eta vs tors. theta energy: -51.917 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: 416 Temperature: 1.100000 Total energy: -580.830903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.830903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.969645 (E_RNA) where: Base-Base interactions energy: -432.889 where: short stacking energy: -159.457 Base-Backbone interact. energy: -0.001 local terms energy: -148.079242 where: bonds (distance) C4'-P energy: -18.391 bonds (distance) P-C4' energy: -26.213 flat angles C4'-P-C4' energy: -29.227 flat angles P-C4'-P energy: -23.471 tors. eta vs tors. theta energy: -50.777 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -577.688029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.688029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.155179 (E_RNA) where: Base-Base interactions energy: -421.526 where: short stacking energy: -168.236 Base-Backbone interact. energy: -0.001 local terms energy: -156.628325 where: bonds (distance) C4'-P energy: -22.676 bonds (distance) P-C4' energy: -31.058 flat angles C4'-P-C4' energy: -30.092 flat angles P-C4'-P energy: -22.213 tors. eta vs tors. theta energy: -50.589 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: 7 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -552.204096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.204096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.728360 (E_RNA) where: Base-Base interactions energy: -409.876 where: short stacking energy: -162.570 Base-Backbone interact. energy: -0.004 local terms energy: -142.848270 where: bonds (distance) C4'-P energy: -27.590 bonds (distance) P-C4' energy: -20.690 flat angles C4'-P-C4' energy: -32.515 flat angles P-C4'-P energy: -16.402 tors. eta vs tors. theta energy: -45.651 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -517.715751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.715751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.844900 (E_RNA) where: Base-Base interactions energy: -391.755 where: short stacking energy: -140.805 Base-Backbone interact. energy: -1.359 local terms energy: -125.730650 where: bonds (distance) C4'-P energy: -26.294 bonds (distance) P-C4' energy: -17.474 flat angles C4'-P-C4' energy: -19.871 flat angles P-C4'-P energy: -23.984 tors. eta vs tors. theta energy: -38.108 Dist. restrs. and SS energy: 1.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -498.267050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.267050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.946140 (E_RNA) where: Base-Base interactions energy: -375.837 where: short stacking energy: -133.235 Base-Backbone interact. energy: -0.748 local terms energy: -122.360695 where: bonds (distance) C4'-P energy: -26.888 bonds (distance) P-C4' energy: -18.694 flat angles C4'-P-C4' energy: -21.995 flat angles P-C4'-P energy: -18.996 tors. eta vs tors. theta energy: -35.787 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: 10, replica: 8 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -485.512573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.512573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.676531 (E_RNA) where: Base-Base interactions energy: -371.904 where: short stacking energy: -138.163 Base-Backbone interact. energy: 9.468 local terms energy: -126.240454 where: bonds (distance) C4'-P energy: -23.035 bonds (distance) P-C4' energy: -19.439 flat angles C4'-P-C4' energy: -28.461 flat angles P-C4'-P energy: -17.431 tors. eta vs tors. theta energy: -37.875 Dist. restrs. and SS energy: 3.164 (S_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: 417 Temperature: 0.900000 Total energy: -604.363532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.363532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.422868 (E_RNA) where: Base-Base interactions energy: -440.365 where: short stacking energy: -166.401 Base-Backbone interact. energy: -0.004 local terms energy: -164.054293 where: bonds (distance) C4'-P energy: -29.067 bonds (distance) P-C4' energy: -29.493 flat angles C4'-P-C4' energy: -30.715 flat angles P-C4'-P energy: -25.455 tors. eta vs tors. theta energy: -49.324 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -603.250716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.250716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.367037 (E_RNA) where: Base-Base interactions energy: -430.285 where: short stacking energy: -170.761 Base-Backbone interact. energy: -0.001 local terms energy: -173.080302 where: bonds (distance) C4'-P energy: -32.490 bonds (distance) P-C4' energy: -32.057 flat angles C4'-P-C4' energy: -30.733 flat angles P-C4'-P energy: -26.986 tors. eta vs tors. theta energy: -50.814 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: 1 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -585.963179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.963179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.237540 (E_RNA) where: Base-Base interactions energy: -431.223 where: short stacking energy: -166.335 Base-Backbone interact. energy: -0.006 local terms energy: -155.345934 where: bonds (distance) C4'-P energy: -24.996 bonds (distance) P-C4' energy: -23.922 flat angles C4'-P-C4' energy: -32.993 flat angles P-C4'-P energy: -24.355 tors. eta vs tors. theta energy: -49.079 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.337 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -596.109970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.109970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.318794 (E_RNA) where: Base-Base interactions energy: -438.693 where: short stacking energy: -166.594 Base-Backbone interact. energy: -0.041 local terms energy: -157.583880 where: bonds (distance) C4'-P energy: -23.567 bonds (distance) P-C4' energy: -24.466 flat angles C4'-P-C4' energy: -32.515 flat angles P-C4'-P energy: -27.480 tors. eta vs tors. theta energy: -49.556 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -584.960928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.960928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.205899 (E_RNA) where: Base-Base interactions energy: -431.553 where: short stacking energy: -170.724 Base-Backbone interact. energy: -0.002 local terms energy: -153.651090 where: bonds (distance) C4'-P energy: -18.989 bonds (distance) P-C4' energy: -23.346 flat angles C4'-P-C4' energy: -34.899 flat angles P-C4'-P energy: -26.187 tors. eta vs tors. theta energy: -50.230 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: 417 Temperature: 1.150000 Total energy: -576.348751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.348751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.669789 (E_RNA) where: Base-Base interactions energy: -428.876 where: short stacking energy: -167.083 Base-Backbone interact. energy: 0.342 local terms energy: -148.135744 where: bonds (distance) C4'-P energy: -16.649 bonds (distance) P-C4' energy: -31.479 flat angles C4'-P-C4' energy: -29.103 flat angles P-C4'-P energy: -22.299 tors. eta vs tors. theta energy: -48.606 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -560.125648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.125648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.692938 (E_RNA) where: Base-Base interactions energy: -415.230 where: short stacking energy: -162.029 Base-Backbone interact. energy: -0.040 local terms energy: -145.423135 where: bonds (distance) C4'-P energy: -24.459 bonds (distance) P-C4' energy: -21.431 flat angles C4'-P-C4' energy: -30.498 flat angles P-C4'-P energy: -18.850 tors. eta vs tors. theta energy: -50.184 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: 8, replica: 2 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -525.375575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.375575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.327401 (E_RNA) where: Base-Base interactions energy: -390.497 where: short stacking energy: -143.476 Base-Backbone interact. energy: 0.274 local terms energy: -136.104010 where: bonds (distance) C4'-P energy: -24.519 bonds (distance) P-C4' energy: -22.898 flat angles C4'-P-C4' energy: -26.138 flat angles P-C4'-P energy: -23.164 tors. eta vs tors. theta energy: -39.385 Dist. restrs. and SS energy: 0.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -510.772398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.772398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.647360 (E_RNA) where: Base-Base interactions energy: -392.005 where: short stacking energy: -147.962 Base-Backbone interact. energy: -0.867 local terms energy: -118.774888 where: bonds (distance) C4'-P energy: -19.595 bonds (distance) P-C4' energy: -22.878 flat angles C4'-P-C4' energy: -23.892 flat angles P-C4'-P energy: -13.276 tors. eta vs tors. theta energy: -39.135 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -506.445263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.445263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.631016 (E_RNA) where: Base-Base interactions energy: -372.787 where: short stacking energy: -138.836 Base-Backbone interact. energy: 1.795 local terms energy: -136.638983 where: bonds (distance) C4'-P energy: -23.165 bonds (distance) P-C4' energy: -32.282 flat angles C4'-P-C4' energy: -24.399 flat angles P-C4'-P energy: -17.315 tors. eta vs tors. theta energy: -39.477 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: 1, replica: 5 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -607.387838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.387838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.634763 (E_RNA) where: Base-Base interactions energy: -441.558 where: short stacking energy: -164.300 Base-Backbone interact. energy: -0.575 local terms energy: -166.009980 where: bonds (distance) C4'-P energy: -30.062 bonds (distance) P-C4' energy: -28.159 flat angles C4'-P-C4' energy: -32.344 flat angles P-C4'-P energy: -24.894 tors. eta vs tors. theta energy: -50.551 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.509 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -599.028597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.028597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.303986 (E_RNA) where: Base-Base interactions energy: -432.093 where: short stacking energy: -163.657 Base-Backbone interact. energy: -0.007 local terms energy: -167.203989 where: bonds (distance) C4'-P energy: -31.758 bonds (distance) P-C4' energy: -30.200 flat angles C4'-P-C4' energy: -31.089 flat angles P-C4'-P energy: -24.390 tors. eta vs tors. theta energy: -49.767 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -587.874774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.874774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.199173 (E_RNA) where: Base-Base interactions energy: -430.765 where: short stacking energy: -165.640 Base-Backbone interact. energy: -0.001 local terms energy: -157.432692 where: bonds (distance) C4'-P energy: -26.674 bonds (distance) P-C4' energy: -29.899 flat angles C4'-P-C4' energy: -29.555 flat angles P-C4'-P energy: -21.805 tors. eta vs tors. theta energy: -49.499 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: 1 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -574.448490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.448490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.806989 (E_RNA) where: Base-Base interactions energy: -418.051 where: short stacking energy: -154.082 Base-Backbone interact. energy: -0.001 local terms energy: -158.024647 where: bonds (distance) C4'-P energy: -29.096 bonds (distance) P-C4' energy: -27.362 flat angles C4'-P-C4' energy: -29.774 flat angles P-C4'-P energy: -26.503 tors. eta vs tors. theta energy: -45.290 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.270 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -578.306060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.306060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.525536 (E_RNA) where: Base-Base interactions energy: -419.082 where: short stacking energy: -162.652 Base-Backbone interact. energy: -0.013 local terms energy: -159.429935 where: bonds (distance) C4'-P energy: -26.294 bonds (distance) P-C4' energy: -26.997 flat angles C4'-P-C4' energy: -31.859 flat angles P-C4'-P energy: -24.880 tors. eta vs tors. theta energy: -49.401 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: 4 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -587.242801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.242801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.394555 (E_RNA) where: Base-Base interactions energy: -439.491 where: short stacking energy: -164.024 Base-Backbone interact. energy: -0.000 local terms energy: -149.016336 where: bonds (distance) C4'-P energy: -22.497 bonds (distance) P-C4' energy: -22.153 flat angles C4'-P-C4' energy: -31.756 flat angles P-C4'-P energy: -24.258 tors. eta vs tors. theta energy: -48.352 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.113 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -517.274807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.274807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.039934 (E_RNA) where: Base-Base interactions energy: -394.436 where: short stacking energy: -147.766 Base-Backbone interact. energy: -0.929 local terms energy: -122.675112 where: bonds (distance) C4'-P energy: -21.429 bonds (distance) P-C4' energy: -20.472 flat angles C4'-P-C4' energy: -27.744 flat angles P-C4'-P energy: -15.569 tors. eta vs tors. theta energy: -37.462 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: 8, replica: 7 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -557.919798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.919798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.206963 (E_RNA) where: Base-Base interactions energy: -414.016 where: short stacking energy: -158.947 Base-Backbone interact. energy: -0.007 local terms energy: -144.184093 where: bonds (distance) C4'-P energy: -22.168 bonds (distance) P-C4' energy: -15.309 flat angles C4'-P-C4' energy: -32.096 flat angles P-C4'-P energy: -24.882 tors. eta vs tors. theta energy: -49.730 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -503.398297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.398297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.402549 (E_RNA) where: Base-Base interactions energy: -392.113 where: short stacking energy: -146.899 Base-Backbone interact. energy: -0.622 local terms energy: -111.667751 where: bonds (distance) C4'-P energy: -13.704 bonds (distance) P-C4' energy: -22.191 flat angles C4'-P-C4' energy: -24.641 flat angles P-C4'-P energy: -14.203 tors. eta vs tors. theta energy: -36.930 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -491.485498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.485498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.044106 (E_RNA) where: Base-Base interactions energy: -357.331 where: short stacking energy: -123.194 Base-Backbone interact. energy: -1.329 local terms energy: -134.384538 where: bonds (distance) C4'-P energy: -22.417 bonds (distance) P-C4' energy: -26.937 flat angles C4'-P-C4' energy: -29.047 flat angles P-C4'-P energy: -19.290 tors. eta vs tors. theta energy: -36.694 Dist. restrs. and SS energy: 1.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -607.587941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.587941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.924602 (E_RNA) where: Base-Base interactions energy: -442.081 where: short stacking energy: -173.506 Base-Backbone interact. energy: -0.000 local terms energy: -165.986466 where: bonds (distance) C4'-P energy: -26.604 bonds (distance) P-C4' energy: -25.624 flat angles C4'-P-C4' energy: -35.612 flat angles P-C4'-P energy: -27.297 tors. eta vs tors. theta energy: -50.850 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -611.977501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.977501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.096536 (E_RNA) where: Base-Base interactions energy: -450.079 where: short stacking energy: -173.723 Base-Backbone interact. energy: -0.001 local terms energy: -162.016695 where: bonds (distance) C4'-P energy: -22.881 bonds (distance) P-C4' energy: -33.237 flat angles C4'-P-C4' energy: -34.117 flat angles P-C4'-P energy: -21.821 tors. eta vs tors. theta energy: -49.961 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: 9 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -587.430065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.430065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.858399 (E_RNA) where: Base-Base interactions energy: -430.751 where: short stacking energy: -167.635 Base-Backbone interact. energy: -0.004 local terms energy: -157.103457 where: bonds (distance) C4'-P energy: -24.452 bonds (distance) P-C4' energy: -30.236 flat angles C4'-P-C4' energy: -30.296 flat angles P-C4'-P energy: -22.036 tors. eta vs tors. theta energy: -50.084 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -587.329749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.329749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.502530 (E_RNA) where: Base-Base interactions energy: -421.948 where: short stacking energy: -163.453 Base-Backbone interact. energy: -0.362 local terms energy: -165.461568 where: bonds (distance) C4'-P energy: -29.448 bonds (distance) P-C4' energy: -26.289 flat angles C4'-P-C4' energy: -34.559 flat angles P-C4'-P energy: -24.663 tors. eta vs tors. theta energy: -50.503 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.269 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -574.223282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.223282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.781534 (E_RNA) where: Base-Base interactions energy: -423.720 where: short stacking energy: -162.859 Base-Backbone interact. energy: -0.049 local terms energy: -151.012641 where: bonds (distance) C4'-P energy: -27.767 bonds (distance) P-C4' energy: -17.882 flat angles C4'-P-C4' energy: -33.495 flat angles P-C4'-P energy: -23.055 tors. eta vs tors. theta energy: -48.813 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -579.555090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.555090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.980395 (E_RNA) where: Base-Base interactions energy: -417.614 where: short stacking energy: -164.663 Base-Backbone interact. energy: -0.021 local terms energy: -162.345707 where: bonds (distance) C4'-P energy: -22.291 bonds (distance) P-C4' energy: -32.181 flat angles C4'-P-C4' energy: -33.371 flat angles P-C4'-P energy: -24.253 tors. eta vs tors. theta energy: -50.250 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -512.118985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.118985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.840023 (E_RNA) where: Base-Base interactions energy: -381.790 where: short stacking energy: -142.819 Base-Backbone interact. energy: 1.050 local terms energy: -132.099346 where: bonds (distance) C4'-P energy: -22.330 bonds (distance) P-C4' energy: -22.399 flat angles C4'-P-C4' energy: -29.936 flat angles P-C4'-P energy: -19.313 tors. eta vs tors. theta energy: -38.121 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: 8, replica: 7 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -540.030595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.030595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.117094 (E_RNA) where: Base-Base interactions energy: -404.952 where: short stacking energy: -153.191 Base-Backbone interact. energy: -0.002 local terms energy: -136.162919 where: bonds (distance) C4'-P energy: -21.767 bonds (distance) P-C4' energy: -25.215 flat angles C4'-P-C4' energy: -23.523 flat angles P-C4'-P energy: -19.908 tors. eta vs tors. theta energy: -45.750 Dist. restrs. and SS energy: 1.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -503.772643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.772643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.019289 (E_RNA) where: Base-Base interactions energy: -363.995 where: short stacking energy: -134.065 Base-Backbone interact. energy: -0.823 local terms energy: -142.201038 where: bonds (distance) C4'-P energy: -22.819 bonds (distance) P-C4' energy: -22.912 flat angles C4'-P-C4' energy: -32.412 flat angles P-C4'-P energy: -23.463 tors. eta vs tors. theta energy: -40.595 Dist. restrs. and SS energy: 3.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -498.900920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.900920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.795784 (E_RNA) where: Base-Base interactions energy: -373.751 where: short stacking energy: -145.656 Base-Backbone interact. energy: 3.772 local terms energy: -130.816609 where: bonds (distance) C4'-P energy: -24.168 bonds (distance) P-C4' energy: -29.134 flat angles C4'-P-C4' energy: -26.210 flat angles P-C4'-P energy: -11.883 tors. eta vs tors. theta energy: -39.421 Dist. restrs. and SS energy: 1.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -601.415430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.415430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.761243 (E_RNA) where: Base-Base interactions energy: -443.820 where: short stacking energy: -171.033 Base-Backbone interact. energy: -0.240 local terms energy: -157.815511 where: bonds (distance) C4'-P energy: -21.770 bonds (distance) P-C4' energy: -30.282 flat angles C4'-P-C4' energy: -32.957 flat angles P-C4'-P energy: -23.489 tors. eta vs tors. theta energy: -49.318 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -594.430096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.430096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.700281 (E_RNA) where: Base-Base interactions energy: -437.795 where: short stacking energy: -168.971 Base-Backbone interact. energy: -0.002 local terms energy: -156.903668 where: bonds (distance) C4'-P energy: -24.612 bonds (distance) P-C4' energy: -27.222 flat angles C4'-P-C4' energy: -28.676 flat angles P-C4'-P energy: -28.232 tors. eta vs tors. theta energy: -48.161 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: 9 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -593.779564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.779564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.036479 (E_RNA) where: Base-Base interactions energy: -428.305 where: short stacking energy: -160.521 Base-Backbone interact. energy: -0.001 local terms energy: -165.730593 where: bonds (distance) C4'-P energy: -30.020 bonds (distance) P-C4' energy: -27.584 flat angles C4'-P-C4' energy: -32.089 flat angles P-C4'-P energy: -25.609 tors. eta vs tors. theta energy: -50.428 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: 6 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -583.976674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.976674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.836669 (E_RNA) where: Base-Base interactions energy: -432.374 where: short stacking energy: -165.771 Base-Backbone interact. energy: -0.004 local terms energy: -152.716718 where: bonds (distance) C4'-P energy: -24.451 bonds (distance) P-C4' energy: -29.715 flat angles C4'-P-C4' energy: -24.960 flat angles P-C4'-P energy: -23.002 tors. eta vs tors. theta energy: -50.589 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -589.538103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.538103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.691537 (E_RNA) where: Base-Base interactions energy: -437.236 where: short stacking energy: -171.585 Base-Backbone interact. energy: -0.001 local terms energy: -153.071424 where: bonds (distance) C4'-P energy: -26.346 bonds (distance) P-C4' energy: -27.709 flat angles C4'-P-C4' energy: -27.009 flat angles P-C4'-P energy: -22.024 tors. eta vs tors. theta energy: -49.984 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.617 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -577.680210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.680210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.781925 (E_RNA) where: Base-Base interactions energy: -422.209 where: short stacking energy: -167.250 Base-Backbone interact. energy: -0.002 local terms energy: -155.716293 where: bonds (distance) C4'-P energy: -23.993 bonds (distance) P-C4' energy: -28.277 flat angles C4'-P-C4' energy: -31.478 flat angles P-C4'-P energy: -24.929 tors. eta vs tors. theta energy: -47.040 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -564.422736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.422736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.760637 (E_RNA) where: Base-Base interactions energy: -416.798 where: short stacking energy: -157.493 Base-Backbone interact. energy: -0.003 local terms energy: -147.959420 where: bonds (distance) C4'-P energy: -27.414 bonds (distance) P-C4' energy: -19.081 flat angles C4'-P-C4' energy: -29.891 flat angles P-C4'-P energy: -21.959 tors. eta vs tors. theta energy: -49.615 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -508.484186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.484186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.972018 (E_RNA) where: Base-Base interactions energy: -371.127 where: short stacking energy: -139.240 Base-Backbone interact. energy: -0.367 local terms energy: -138.477756 where: bonds (distance) C4'-P energy: -22.934 bonds (distance) P-C4' energy: -29.817 flat angles C4'-P-C4' energy: -27.046 flat angles P-C4'-P energy: -19.627 tors. eta vs tors. theta energy: -39.053 Dist. restrs. and SS energy: 1.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -504.003173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.003173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.561833 (E_RNA) where: Base-Base interactions energy: -366.648 where: short stacking energy: -135.531 Base-Backbone interact. energy: -0.834 local terms energy: -140.079320 where: bonds (distance) C4'-P energy: -23.853 bonds (distance) P-C4' energy: -24.366 flat angles C4'-P-C4' energy: -30.016 flat angles P-C4'-P energy: -20.563 tors. eta vs tors. theta energy: -41.281 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: 10, replica: 3 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -515.841983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.841983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.575046 (E_RNA) where: Base-Base interactions energy: -384.334 where: short stacking energy: -148.013 Base-Backbone interact. energy: 1.641 local terms energy: -134.882318 where: bonds (distance) C4'-P energy: -25.843 bonds (distance) P-C4' energy: -24.192 flat angles C4'-P-C4' energy: -29.149 flat angles P-C4'-P energy: -20.535 tors. eta vs tors. theta energy: -35.164 Dist. restrs. and SS energy: 1.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -598.668975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.668975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.046367 (E_RNA) where: Base-Base interactions energy: -438.674 where: short stacking energy: -166.079 Base-Backbone interact. energy: -0.416 local terms energy: -159.985976 where: bonds (distance) C4'-P energy: -25.569 bonds (distance) P-C4' energy: -27.324 flat angles C4'-P-C4' energy: -33.599 flat angles P-C4'-P energy: -24.752 tors. eta vs tors. theta energy: -48.742 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -600.383060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.383060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.617798 (E_RNA) where: Base-Base interactions energy: -445.043 where: short stacking energy: -171.107 Base-Backbone interact. energy: -0.001 local terms energy: -155.574009 where: bonds (distance) C4'-P energy: -25.528 bonds (distance) P-C4' energy: -27.382 flat angles C4'-P-C4' energy: -32.521 flat angles P-C4'-P energy: -23.727 tors. eta vs tors. theta energy: -46.416 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -594.784025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.784025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.036847 (E_RNA) where: Base-Base interactions energy: -433.717 where: short stacking energy: -168.369 Base-Backbone interact. energy: -0.001 local terms energy: -161.477943 where: bonds (distance) C4'-P energy: -27.614 bonds (distance) P-C4' energy: -32.990 flat angles C4'-P-C4' energy: -31.473 flat angles P-C4'-P energy: -19.973 tors. eta vs tors. theta energy: -49.427 Dist. restrs. and SS energy: 0.253 (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: 4 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -584.278451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.278451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.465242 (E_RNA) where: Base-Base interactions energy: -433.860 where: short stacking energy: -167.195 Base-Backbone interact. energy: -0.001 local terms energy: -151.143461 where: bonds (distance) C4'-P energy: -25.284 bonds (distance) P-C4' energy: -23.550 flat angles C4'-P-C4' energy: -28.603 flat angles P-C4'-P energy: -23.510 tors. eta vs tors. theta energy: -50.196 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.539 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -583.323314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.323314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.758635 (E_RNA) where: Base-Base interactions energy: -430.578 where: short stacking energy: -165.174 Base-Backbone interact. energy: -0.005 local terms energy: -153.184009 where: bonds (distance) C4'-P energy: -22.309 bonds (distance) P-C4' energy: -24.746 flat angles C4'-P-C4' energy: -32.214 flat angles P-C4'-P energy: -22.937 tors. eta vs tors. theta energy: -50.978 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -563.035752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.035752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.889716 (E_RNA) where: Base-Base interactions energy: -413.726 where: short stacking energy: -158.863 Base-Backbone interact. energy: -0.003 local terms energy: -150.161078 where: bonds (distance) C4'-P energy: -23.669 bonds (distance) P-C4' energy: -22.955 flat angles C4'-P-C4' energy: -31.490 flat angles P-C4'-P energy: -22.902 tors. eta vs tors. theta energy: -49.145 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -575.943125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.943125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.245522 (E_RNA) where: Base-Base interactions energy: -422.824 where: short stacking energy: -168.098 Base-Backbone interact. energy: -0.006 local terms energy: -153.415124 where: bonds (distance) C4'-P energy: -28.645 bonds (distance) P-C4' energy: -21.617 flat angles C4'-P-C4' energy: -29.589 flat angles P-C4'-P energy: -23.148 tors. eta vs tors. theta energy: -50.416 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -501.345127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.345127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.912917 (E_RNA) where: Base-Base interactions energy: -385.871 where: short stacking energy: -142.893 Base-Backbone interact. energy: 2.388 local terms energy: -118.430308 where: bonds (distance) C4'-P energy: -21.491 bonds (distance) P-C4' energy: -15.966 flat angles C4'-P-C4' energy: -28.892 flat angles P-C4'-P energy: -18.536 tors. eta vs tors. theta energy: -33.545 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: 9, replica: 8 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -504.788163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.788163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.480367 (E_RNA) where: Base-Base interactions energy: -384.486 where: short stacking energy: -142.932 Base-Backbone interact. energy: 0.153 local terms energy: -121.147710 where: bonds (distance) C4'-P energy: -18.309 bonds (distance) P-C4' energy: -21.013 flat angles C4'-P-C4' energy: -24.053 flat angles P-C4'-P energy: -19.779 tors. eta vs tors. theta energy: -37.993 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: 3 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -489.003658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.003658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.351877 (E_RNA) where: Base-Base interactions energy: -365.848 where: short stacking energy: -142.698 Base-Backbone interact. energy: 0.261 local terms energy: -124.764774 where: bonds (distance) C4'-P energy: -23.744 bonds (distance) P-C4' energy: -16.994 flat angles C4'-P-C4' energy: -28.311 flat angles P-C4'-P energy: -19.713 tors. eta vs tors. theta energy: -36.003 Dist. restrs. and SS energy: 1.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -604.225572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.225572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.383301 (E_RNA) where: Base-Base interactions energy: -440.281 where: short stacking energy: -169.931 Base-Backbone interact. energy: -0.414 local terms energy: -163.687962 where: bonds (distance) C4'-P energy: -23.874 bonds (distance) P-C4' energy: -28.630 flat angles C4'-P-C4' energy: -33.772 flat angles P-C4'-P energy: -25.506 tors. eta vs tors. theta energy: -51.905 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: 5 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -603.511510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.511510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.735258 (E_RNA) where: Base-Base interactions energy: -441.377 where: short stacking energy: -167.721 Base-Backbone interact. energy: -0.046 local terms energy: -164.111966 where: bonds (distance) C4'-P energy: -28.832 bonds (distance) P-C4' energy: -26.059 flat angles C4'-P-C4' energy: -33.117 flat angles P-C4'-P energy: -26.482 tors. eta vs tors. theta energy: -49.623 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.800 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -587.294513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.294513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.655289 (E_RNA) where: Base-Base interactions energy: -429.718 where: short stacking energy: -170.297 Base-Backbone interact. energy: -0.001 local terms energy: -158.700492 where: bonds (distance) C4'-P energy: -27.034 bonds (distance) P-C4' energy: -28.515 flat angles C4'-P-C4' energy: -29.169 flat angles P-C4'-P energy: -22.692 tors. eta vs tors. theta energy: -51.290 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.764 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -588.185454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.185454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.836020 (E_RNA) where: Base-Base interactions energy: -432.265 where: short stacking energy: -171.284 Base-Backbone interact. energy: -0.127 local terms energy: -156.444288 where: bonds (distance) C4'-P energy: -24.861 bonds (distance) P-C4' energy: -25.053 flat angles C4'-P-C4' energy: -32.704 flat angles P-C4'-P energy: -23.105 tors. eta vs tors. theta energy: -50.721 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: 5, replica: 7 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -578.828093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.828093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.070023 (E_RNA) where: Base-Base interactions energy: -432.878 where: short stacking energy: -170.029 Base-Backbone interact. energy: -0.002 local terms energy: -146.189969 where: bonds (distance) C4'-P energy: -21.250 bonds (distance) P-C4' energy: -24.042 flat angles C4'-P-C4' energy: -32.004 flat angles P-C4'-P energy: -20.291 tors. eta vs tors. theta energy: -48.603 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: 6 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -578.982603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.982603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.252041 (E_RNA) where: Base-Base interactions energy: -421.320 where: short stacking energy: -160.464 Base-Backbone interact. energy: -0.306 local terms energy: -158.742767 where: bonds (distance) C4'-P energy: -19.554 bonds (distance) P-C4' energy: -31.593 flat angles C4'-P-C4' energy: -34.950 flat angles P-C4'-P energy: -23.980 tors. eta vs tors. theta energy: -48.665 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.118 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -524.336466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.336466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.685291 (E_RNA) where: Base-Base interactions energy: -395.591 where: short stacking energy: -150.657 Base-Backbone interact. energy: -0.168 local terms energy: -128.925650 where: bonds (distance) C4'-P energy: -22.517 bonds (distance) P-C4' energy: -22.737 flat angles C4'-P-C4' energy: -28.398 flat angles P-C4'-P energy: -15.823 tors. eta vs tors. theta energy: -39.451 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: 1 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -574.011007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.011007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.709843 (E_RNA) where: Base-Base interactions energy: -418.840 where: short stacking energy: -160.516 Base-Backbone interact. energy: -0.001 local terms energy: -156.153328 where: bonds (distance) C4'-P energy: -29.480 bonds (distance) P-C4' energy: -23.340 flat angles C4'-P-C4' energy: -28.888 flat angles P-C4'-P energy: -24.116 tors. eta vs tors. theta energy: -50.330 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.284 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -501.580499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.580499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.337363 (E_RNA) where: Base-Base interactions energy: -382.823 where: short stacking energy: -148.166 Base-Backbone interact. energy: 2.330 local terms energy: -121.844124 where: bonds (distance) C4'-P energy: -19.315 bonds (distance) P-C4' energy: -12.741 flat angles C4'-P-C4' energy: -29.027 flat angles P-C4'-P energy: -20.786 tors. eta vs tors. theta energy: -39.975 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: 10, replica: 8 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -508.104991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.104991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.809266 (E_RNA) where: Base-Base interactions energy: -389.964 where: short stacking energy: -138.596 Base-Backbone interact. energy: 1.164 local terms energy: -120.009144 where: bonds (distance) C4'-P energy: -19.204 bonds (distance) P-C4' energy: -18.752 flat angles C4'-P-C4' energy: -30.342 flat angles P-C4'-P energy: -14.176 tors. eta vs tors. theta energy: -37.535 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: 1, replica: 9 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -608.413041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.413041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.910297 (E_RNA) where: Base-Base interactions energy: -448.386 where: short stacking energy: -172.790 Base-Backbone interact. energy: -0.575 local terms energy: -159.949327 where: bonds (distance) C4'-P energy: -24.111 bonds (distance) P-C4' energy: -30.370 flat angles C4'-P-C4' energy: -30.746 flat angles P-C4'-P energy: -22.628 tors. eta vs tors. theta energy: -52.095 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: 2, replica: 5 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -586.655800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.655800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.979440 (E_RNA) where: Base-Base interactions energy: -428.783 where: short stacking energy: -161.396 Base-Backbone interact. energy: -0.945 local terms energy: -157.251987 where: bonds (distance) C4'-P energy: -26.898 bonds (distance) P-C4' energy: -28.030 flat angles C4'-P-C4' energy: -33.139 flat angles P-C4'-P energy: -20.813 tors. eta vs tors. theta energy: -48.372 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: 3, replica: 4 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -586.353450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.353450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.814091 (E_RNA) where: Base-Base interactions energy: -428.527 where: short stacking energy: -162.748 Base-Backbone interact. energy: -0.165 local terms energy: -158.122192 where: bonds (distance) C4'-P energy: -23.406 bonds (distance) P-C4' energy: -31.945 flat angles C4'-P-C4' energy: -31.991 flat angles P-C4'-P energy: -20.817 tors. eta vs tors. theta energy: -49.964 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: 4, replica: 10 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -590.471420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.471420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.688142 (E_RNA) where: Base-Base interactions energy: -445.506 where: short stacking energy: -173.600 Base-Backbone interact. energy: -0.004 local terms energy: -145.178248 where: bonds (distance) C4'-P energy: -21.345 bonds (distance) P-C4' energy: -16.497 flat angles C4'-P-C4' energy: -32.973 flat angles P-C4'-P energy: -24.912 tors. eta vs tors. theta energy: -49.451 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -583.644251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.644251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.195987 (E_RNA) where: Base-Base interactions energy: -432.760 where: short stacking energy: -162.489 Base-Backbone interact. energy: -0.000 local terms energy: -151.436018 where: bonds (distance) C4'-P energy: -18.861 bonds (distance) P-C4' energy: -27.202 flat angles C4'-P-C4' energy: -29.863 flat angles P-C4'-P energy: -25.943 tors. eta vs tors. theta energy: -49.567 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: 2 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -523.723188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.723188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.422005 (E_RNA) where: Base-Base interactions energy: -388.472 where: short stacking energy: -144.970 Base-Backbone interact. energy: 0.642 local terms energy: -138.483671 where: bonds (distance) C4'-P energy: -20.843 bonds (distance) P-C4' energy: -27.743 flat angles C4'-P-C4' energy: -28.918 flat angles P-C4'-P energy: -19.799 tors. eta vs tors. theta energy: -41.181 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.891 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -549.627701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.627701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.234223 (E_RNA) where: Base-Base interactions energy: -402.562 where: short stacking energy: -150.455 Base-Backbone interact. energy: -0.006 local terms energy: -148.542101 where: bonds (distance) C4'-P energy: -23.195 bonds (distance) P-C4' energy: -20.432 flat angles C4'-P-C4' energy: -31.481 flat angles P-C4'-P energy: -24.152 tors. eta vs tors. theta energy: -49.282 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.877 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -532.047943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.047943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.394232 (E_RNA) where: Base-Base interactions energy: -395.362 where: short stacking energy: -153.906 Base-Backbone interact. energy: -0.695 local terms energy: -136.336422 where: bonds (distance) C4'-P energy: -17.627 bonds (distance) P-C4' energy: -26.615 flat angles C4'-P-C4' energy: -31.378 flat angles P-C4'-P energy: -19.210 tors. eta vs tors. theta energy: -41.506 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -557.564515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.564515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.724450 (E_RNA) where: Base-Base interactions energy: -406.409 where: short stacking energy: -155.073 Base-Backbone interact. energy: -0.006 local terms energy: -151.528565 where: bonds (distance) C4'-P energy: -18.875 bonds (distance) P-C4' energy: -28.271 flat angles C4'-P-C4' energy: -32.643 flat angles P-C4'-P energy: -21.054 tors. eta vs tors. theta energy: -50.686 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -512.721866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.721866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.878420 (E_RNA) where: Base-Base interactions energy: -380.009 where: short stacking energy: -139.287 Base-Backbone interact. energy: -0.286 local terms energy: -133.582958 where: bonds (distance) C4'-P energy: -19.211 bonds (distance) P-C4' energy: -20.910 flat angles C4'-P-C4' energy: -29.927 flat angles P-C4'-P energy: -21.367 tors. eta vs tors. theta energy: -42.168 Dist. restrs. and SS energy: 1.157 (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: 5 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -610.421452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.421452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.582502 (E_RNA) where: Base-Base interactions energy: -444.011 where: short stacking energy: -169.128 Base-Backbone interact. energy: -0.005 local terms energy: -166.854275 where: bonds (distance) C4'-P energy: -27.360 bonds (distance) P-C4' energy: -29.957 flat angles C4'-P-C4' energy: -36.129 flat angles P-C4'-P energy: -24.469 tors. eta vs tors. theta energy: -48.939 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -603.386937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.386937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.747457 (E_RNA) where: Base-Base interactions energy: -439.755 where: short stacking energy: -174.210 Base-Backbone interact. energy: -0.256 local terms energy: -163.736207 where: bonds (distance) C4'-P energy: -26.171 bonds (distance) P-C4' energy: -31.007 flat angles C4'-P-C4' energy: -33.441 flat angles P-C4'-P energy: -23.807 tors. eta vs tors. theta energy: -49.310 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -596.809804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.809804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.184686 (E_RNA) where: Base-Base interactions energy: -432.406 where: short stacking energy: -168.554 Base-Backbone interact. energy: -0.122 local terms energy: -164.656458 where: bonds (distance) C4'-P energy: -23.934 bonds (distance) P-C4' energy: -29.818 flat angles C4'-P-C4' energy: -33.294 flat angles P-C4'-P energy: -25.479 tors. eta vs tors. theta energy: -52.132 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: 424 Temperature: 1.050000 Total energy: -582.378711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.378711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.692971 (E_RNA) where: Base-Base interactions energy: -420.954 where: short stacking energy: -165.237 Base-Backbone interact. energy: -0.003 local terms energy: -161.735584 where: bonds (distance) C4'-P energy: -26.122 bonds (distance) P-C4' energy: -26.995 flat angles C4'-P-C4' energy: -33.944 flat angles P-C4'-P energy: -25.762 tors. eta vs tors. theta energy: -48.912 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -579.333467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.333467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.417735 (E_RNA) where: Base-Base interactions energy: -424.523 where: short stacking energy: -167.717 Base-Backbone interact. energy: -0.049 local terms energy: -154.846221 where: bonds (distance) C4'-P energy: -21.327 bonds (distance) P-C4' energy: -30.114 flat angles C4'-P-C4' energy: -30.647 flat angles P-C4'-P energy: -24.996 tors. eta vs tors. theta energy: -47.762 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: 2 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -526.526661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.526661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.074807 (E_RNA) where: Base-Base interactions energy: -398.718 where: short stacking energy: -149.986 Base-Backbone interact. energy: 0.857 local terms energy: -129.213874 where: bonds (distance) C4'-P energy: -22.064 bonds (distance) P-C4' energy: -21.286 flat angles C4'-P-C4' energy: -25.452 flat angles P-C4'-P energy: -22.239 tors. eta vs tors. theta energy: -38.173 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -529.831086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.831086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.063630 (E_RNA) where: Base-Base interactions energy: -409.029 where: short stacking energy: -159.125 Base-Backbone interact. energy: 1.086 local terms energy: -122.120595 where: bonds (distance) C4'-P energy: -16.638 bonds (distance) P-C4' energy: -17.497 flat angles C4'-P-C4' energy: -26.505 flat angles P-C4'-P energy: -21.354 tors. eta vs tors. theta energy: -40.127 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -550.961006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.961006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.237794 (E_RNA) where: Base-Base interactions energy: -410.157 where: short stacking energy: -159.325 Base-Backbone interact. energy: -0.282 local terms energy: -142.997866 where: bonds (distance) C4'-P energy: -20.613 bonds (distance) P-C4' energy: -23.376 flat angles C4'-P-C4' energy: -27.339 flat angles P-C4'-P energy: -22.598 tors. eta vs tors. theta energy: -49.072 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.199 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -503.145460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.145460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.421825 (E_RNA) where: Base-Base interactions energy: -380.797 where: short stacking energy: -138.296 Base-Backbone interact. energy: 2.000 local terms energy: -125.623887 where: bonds (distance) C4'-P energy: -19.160 bonds (distance) P-C4' energy: -16.935 flat angles C4'-P-C4' energy: -29.568 flat angles P-C4'-P energy: -20.267 tors. eta vs tors. theta energy: -39.694 Dist. restrs. and SS energy: 1.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -548.660820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.660820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.287528 (E_RNA) where: Base-Base interactions energy: -403.618 where: short stacking energy: -155.171 Base-Backbone interact. energy: -0.002 local terms energy: -145.668384 where: bonds (distance) C4'-P energy: -23.345 bonds (distance) P-C4' energy: -25.290 flat angles C4'-P-C4' energy: -28.597 flat angles P-C4'-P energy: -20.589 tors. eta vs tors. theta energy: -47.848 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: 1, replica: 5 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -608.815281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.815281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.005330 (E_RNA) where: Base-Base interactions energy: -447.311 where: short stacking energy: -165.129 Base-Backbone interact. energy: -0.051 local terms energy: -161.643789 where: bonds (distance) C4'-P energy: -23.374 bonds (distance) P-C4' energy: -26.282 flat angles C4'-P-C4' energy: -32.815 flat angles P-C4'-P energy: -27.463 tors. eta vs tors. theta energy: -51.709 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -603.551241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.551241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.896739 (E_RNA) where: Base-Base interactions energy: -439.929 where: short stacking energy: -171.269 Base-Backbone interact. energy: -0.000 local terms energy: -163.967582 where: bonds (distance) C4'-P energy: -29.597 bonds (distance) P-C4' energy: -26.757 flat angles C4'-P-C4' energy: -32.383 flat angles P-C4'-P energy: -26.125 tors. eta vs tors. theta energy: -49.106 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: 10 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -595.497899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.497899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.706020 (E_RNA) where: Base-Base interactions energy: -437.945 where: short stacking energy: -171.587 Base-Backbone interact. energy: -0.001 local terms energy: -157.760769 where: bonds (distance) C4'-P energy: -22.325 bonds (distance) P-C4' energy: -29.516 flat angles C4'-P-C4' energy: -31.197 flat angles P-C4'-P energy: -25.641 tors. eta vs tors. theta energy: -49.082 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -590.303206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.303206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.500426 (E_RNA) where: Base-Base interactions energy: -434.496 where: short stacking energy: -166.668 Base-Backbone interact. energy: -0.250 local terms energy: -155.754123 where: bonds (distance) C4'-P energy: -24.751 bonds (distance) P-C4' energy: -24.346 flat angles C4'-P-C4' energy: -31.269 flat angles P-C4'-P energy: -25.738 tors. eta vs tors. theta energy: -49.650 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: 4 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -580.267819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.267819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.607676 (E_RNA) where: Base-Base interactions energy: -429.102 where: short stacking energy: -164.923 Base-Backbone interact. energy: -0.004 local terms energy: -151.501338 where: bonds (distance) C4'-P energy: -27.581 bonds (distance) P-C4' energy: -19.539 flat angles C4'-P-C4' energy: -32.433 flat angles P-C4'-P energy: -20.491 tors. eta vs tors. theta energy: -51.457 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -539.912499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.912499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.454614 (E_RNA) where: Base-Base interactions energy: -402.385 where: short stacking energy: -147.635 Base-Backbone interact. energy: -0.018 local terms energy: -138.051218 where: bonds (distance) C4'-P energy: -21.438 bonds (distance) P-C4' energy: -23.697 flat angles C4'-P-C4' energy: -26.015 flat angles P-C4'-P energy: -24.197 tors. eta vs tors. theta energy: -42.704 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: 7, replica: 2 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -527.980678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.980678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.575177 (E_RNA) where: Base-Base interactions energy: -397.015 where: short stacking energy: -152.042 Base-Backbone interact. energy: 0.019 local terms energy: -131.920903 where: bonds (distance) C4'-P energy: -21.847 bonds (distance) P-C4' energy: -20.468 flat angles C4'-P-C4' energy: -29.868 flat angles P-C4'-P energy: -17.469 tors. eta vs tors. theta energy: -42.269 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.342 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -512.914236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.914236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.789175 (E_RNA) where: Base-Base interactions energy: -383.654 where: short stacking energy: -145.490 Base-Backbone interact. energy: 1.431 local terms energy: -131.566527 where: bonds (distance) C4'-P energy: -22.918 bonds (distance) P-C4' energy: -21.842 flat angles C4'-P-C4' energy: -26.695 flat angles P-C4'-P energy: -20.094 tors. eta vs tors. theta energy: -40.017 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -553.194751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.194751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.654319 (E_RNA) where: Base-Base interactions energy: -419.086 where: short stacking energy: -164.034 Base-Backbone interact. energy: -0.590 local terms energy: -134.792207 where: bonds (distance) C4'-P energy: -18.341 bonds (distance) P-C4' energy: -18.245 flat angles C4'-P-C4' energy: -28.990 flat angles P-C4'-P energy: -18.735 tors. eta vs tors. theta energy: -50.481 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.815 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -543.211784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.211784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.799617 (E_RNA) where: Base-Base interactions energy: -408.857 where: short stacking energy: -153.595 Base-Backbone interact. energy: -0.123 local terms energy: -135.018347 where: bonds (distance) C4'-P energy: -25.036 bonds (distance) P-C4' energy: -18.561 flat angles C4'-P-C4' energy: -26.822 flat angles P-C4'-P energy: -17.164 tors. eta vs tors. theta energy: -47.436 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.199 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -608.917122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.917122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.337380 (E_RNA) where: Base-Base interactions energy: -444.241 where: short stacking energy: -174.077 Base-Backbone interact. energy: -0.048 local terms energy: -165.048040 where: bonds (distance) C4'-P energy: -26.154 bonds (distance) P-C4' energy: -24.576 flat angles C4'-P-C4' energy: -35.129 flat angles P-C4'-P energy: -26.908 tors. eta vs tors. theta energy: -52.281 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: 2, replica: 9 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -596.662833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.662833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.814674 (E_RNA) where: Base-Base interactions energy: -438.535 where: short stacking energy: -173.126 Base-Backbone interact. energy: -0.623 local terms energy: -157.656364 where: bonds (distance) C4'-P energy: -28.546 bonds (distance) P-C4' energy: -27.237 flat angles C4'-P-C4' energy: -29.966 flat angles P-C4'-P energy: -24.241 tors. eta vs tors. theta energy: -47.667 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: 10 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -610.080787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.080787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.211286 (E_RNA) where: Base-Base interactions energy: -444.450 where: short stacking energy: -174.261 Base-Backbone interact. energy: -0.002 local terms energy: -165.759256 where: bonds (distance) C4'-P energy: -27.037 bonds (distance) P-C4' energy: -28.996 flat angles C4'-P-C4' energy: -29.154 flat angles P-C4'-P energy: -27.740 tors. eta vs tors. theta energy: -52.832 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -600.440851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.440851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.750448 (E_RNA) where: Base-Base interactions energy: -434.659 where: short stacking energy: -168.138 Base-Backbone interact. energy: -1.194 local terms energy: -166.029342 where: bonds (distance) C4'-P energy: -31.041 bonds (distance) P-C4' energy: -28.522 flat angles C4'-P-C4' energy: -35.336 flat angles P-C4'-P energy: -20.910 tors. eta vs tors. theta energy: -50.220 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.132 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -580.237327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.237327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.612925 (E_RNA) where: Base-Base interactions energy: -430.562 where: short stacking energy: -168.120 Base-Backbone interact. energy: -0.007 local terms energy: -150.043637 where: bonds (distance) C4'-P energy: -24.931 bonds (distance) P-C4' energy: -21.046 flat angles C4'-P-C4' energy: -33.128 flat angles P-C4'-P energy: -21.325 tors. eta vs tors. theta energy: -49.613 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: 3 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -536.797271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.797271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.340513 (E_RNA) where: Base-Base interactions energy: -404.353 where: short stacking energy: -151.545 Base-Backbone interact. energy: 4.006 local terms energy: -136.993922 where: bonds (distance) C4'-P energy: -19.482 bonds (distance) P-C4' energy: -29.095 flat angles C4'-P-C4' energy: -32.104 flat angles P-C4'-P energy: -18.334 tors. eta vs tors. theta energy: -37.978 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: 7, replica: 8 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -520.815760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.815760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.677279 (E_RNA) where: Base-Base interactions energy: -384.312 where: short stacking energy: -142.579 Base-Backbone interact. energy: -0.896 local terms energy: -137.469340 where: bonds (distance) C4'-P energy: -27.298 bonds (distance) P-C4' energy: -22.957 flat angles C4'-P-C4' energy: -30.662 flat angles P-C4'-P energy: -17.383 tors. eta vs tors. theta energy: -39.169 Dist. restrs. and SS energy: 1.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -515.020203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.020203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.752665 (E_RNA) where: Base-Base interactions energy: -383.067 where: short stacking energy: -136.531 Base-Backbone interact. energy: 3.001 local terms energy: -136.543649 where: bonds (distance) C4'-P energy: -29.171 bonds (distance) P-C4' energy: -26.549 flat angles C4'-P-C4' energy: -24.583 flat angles P-C4'-P energy: -18.295 tors. eta vs tors. theta energy: -37.946 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.857 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -554.190123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.190123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.878588 (E_RNA) where: Base-Base interactions energy: -405.884 where: short stacking energy: -156.654 Base-Backbone interact. energy: -0.002 local terms energy: -148.992785 where: bonds (distance) C4'-P energy: -21.821 bonds (distance) P-C4' energy: -30.826 flat angles C4'-P-C4' energy: -30.929 flat angles P-C4'-P energy: -17.311 tors. eta vs tors. theta energy: -48.106 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: 6 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -542.228105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.228105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.408917 (E_RNA) where: Base-Base interactions energy: -398.331 where: short stacking energy: -158.901 Base-Backbone interact. energy: -0.005 local terms energy: -149.003382 where: bonds (distance) C4'-P energy: -26.592 bonds (distance) P-C4' energy: -22.535 flat angles C4'-P-C4' energy: -30.459 flat angles P-C4'-P energy: -21.493 tors. eta vs tors. theta energy: -47.924 Dist. restrs. and SS energy: 1.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.930 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -605.454994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.454994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.687948 (E_RNA) where: Base-Base interactions energy: -438.196 where: short stacking energy: -170.822 Base-Backbone interact. energy: -0.010 local terms energy: -167.482304 where: bonds (distance) C4'-P energy: -29.990 bonds (distance) P-C4' energy: -32.799 flat angles C4'-P-C4' energy: -31.674 flat angles P-C4'-P energy: -23.013 tors. eta vs tors. theta energy: -50.006 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -595.907760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.907760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.131939 (E_RNA) where: Base-Base interactions energy: -431.574 where: short stacking energy: -164.914 Base-Backbone interact. energy: -0.041 local terms energy: -164.516893 where: bonds (distance) C4'-P energy: -26.256 bonds (distance) P-C4' energy: -27.263 flat angles C4'-P-C4' energy: -34.684 flat angles P-C4'-P energy: -26.725 tors. eta vs tors. theta energy: -49.588 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -592.073854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.073854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.151757 (E_RNA) where: Base-Base interactions energy: -426.066 where: short stacking energy: -162.858 Base-Backbone interact. energy: -0.001 local terms energy: -166.084883 where: bonds (distance) C4'-P energy: -28.873 bonds (distance) P-C4' energy: -26.173 flat angles C4'-P-C4' energy: -33.213 flat angles P-C4'-P energy: -27.042 tors. eta vs tors. theta energy: -50.785 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -595.554218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.554218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.769402 (E_RNA) where: Base-Base interactions energy: -436.276 where: short stacking energy: -164.326 Base-Backbone interact. energy: -0.000 local terms energy: -159.492521 where: bonds (distance) C4'-P energy: -29.124 bonds (distance) P-C4' energy: -25.228 flat angles C4'-P-C4' energy: -32.700 flat angles P-C4'-P energy: -20.142 tors. eta vs tors. theta energy: -52.298 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: 7 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -585.418475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.418475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.655248 (E_RNA) where: Base-Base interactions energy: -425.525 where: short stacking energy: -162.417 Base-Backbone interact. energy: -0.673 local terms energy: -159.457023 where: bonds (distance) C4'-P energy: -25.196 bonds (distance) P-C4' energy: -31.157 flat angles C4'-P-C4' energy: -31.369 flat angles P-C4'-P energy: -20.194 tors. eta vs tors. theta energy: -51.541 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -539.579396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.579396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.839061 (E_RNA) where: Base-Base interactions energy: -406.866 where: short stacking energy: -153.841 Base-Backbone interact. energy: -0.022 local terms energy: -132.951246 where: bonds (distance) C4'-P energy: -24.023 bonds (distance) P-C4' energy: -17.946 flat angles C4'-P-C4' energy: -33.043 flat angles P-C4'-P energy: -15.513 tors. eta vs tors. theta energy: -42.428 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: 8 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -528.050176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.050176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.386879 (E_RNA) where: Base-Base interactions energy: -407.356 where: short stacking energy: -155.357 Base-Backbone interact. energy: -0.173 local terms energy: -120.857633 where: bonds (distance) C4'-P energy: -19.943 bonds (distance) P-C4' energy: -17.661 flat angles C4'-P-C4' energy: -27.642 flat angles P-C4'-P energy: -15.547 tors. eta vs tors. theta energy: -40.065 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: 1 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -566.426326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.426326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.144627 (E_RNA) where: Base-Base interactions energy: -413.681 where: short stacking energy: -158.072 Base-Backbone interact. energy: -0.160 local terms energy: -153.304116 where: bonds (distance) C4'-P energy: -26.243 bonds (distance) P-C4' energy: -23.204 flat angles C4'-P-C4' energy: -33.827 flat angles P-C4'-P energy: -22.659 tors. eta vs tors. theta energy: -47.371 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -511.465993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.465993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.952789 (E_RNA) where: Base-Base interactions energy: -377.547 where: short stacking energy: -149.325 Base-Backbone interact. energy: 2.749 local terms energy: -138.018111 where: bonds (distance) C4'-P energy: -25.944 bonds (distance) P-C4' energy: -27.624 flat angles C4'-P-C4' energy: -30.596 flat angles P-C4'-P energy: -14.850 tors. eta vs tors. theta energy: -39.004 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.863 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -543.552343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.552343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.237892 (E_RNA) where: Base-Base interactions energy: -409.016 where: short stacking energy: -163.839 Base-Backbone interact. energy: -0.174 local terms energy: -135.626109 where: bonds (distance) C4'-P energy: -28.504 bonds (distance) P-C4' energy: -20.565 flat angles C4'-P-C4' energy: -25.023 flat angles P-C4'-P energy: -14.648 tors. eta vs tors. theta energy: -46.886 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.579 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -601.258309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.258309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.836396 (E_RNA) where: Base-Base interactions energy: -434.156 where: short stacking energy: -164.510 Base-Backbone interact. energy: -0.000 local terms energy: -167.680003 where: bonds (distance) C4'-P energy: -28.516 bonds (distance) P-C4' energy: -31.108 flat angles C4'-P-C4' energy: -34.604 flat angles P-C4'-P energy: -25.786 tors. eta vs tors. theta energy: -47.666 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: 2, replica: 5 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -604.938666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.938666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.382828 (E_RNA) where: Base-Base interactions energy: -447.325 where: short stacking energy: -174.162 Base-Backbone interact. energy: -0.001 local terms energy: -158.056773 where: bonds (distance) C4'-P energy: -23.943 bonds (distance) P-C4' energy: -27.351 flat angles C4'-P-C4' energy: -32.013 flat angles P-C4'-P energy: -24.590 tors. eta vs tors. theta energy: -50.159 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -591.111361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.111361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.604114 (E_RNA) where: Base-Base interactions energy: -429.092 where: short stacking energy: -167.864 Base-Backbone interact. energy: -0.043 local terms energy: -162.469274 where: bonds (distance) C4'-P energy: -28.674 bonds (distance) P-C4' energy: -29.345 flat angles C4'-P-C4' energy: -33.620 flat angles P-C4'-P energy: -24.490 tors. eta vs tors. theta energy: -46.341 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: 4, replica: 9 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -589.622589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.622589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.779636 (E_RNA) where: Base-Base interactions energy: -435.460 where: short stacking energy: -168.290 Base-Backbone interact. energy: -0.044 local terms energy: -154.275653 where: bonds (distance) C4'-P energy: -24.715 bonds (distance) P-C4' energy: -25.010 flat angles C4'-P-C4' energy: -31.553 flat angles P-C4'-P energy: -22.639 tors. eta vs tors. theta energy: -50.359 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: 7 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -580.154888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.154888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.650950 (E_RNA) where: Base-Base interactions energy: -426.073 where: short stacking energy: -160.153 Base-Backbone interact. energy: -0.001 local terms energy: -156.572959 where: bonds (distance) C4'-P energy: -27.721 bonds (distance) P-C4' energy: -24.964 flat angles C4'-P-C4' energy: -30.486 flat angles P-C4'-P energy: -23.872 tors. eta vs tors. theta energy: -49.530 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.996 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -540.664267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.664267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.334221 (E_RNA) where: Base-Base interactions energy: -404.315 where: short stacking energy: -159.005 Base-Backbone interact. energy: 0.132 local terms energy: -137.151775 where: bonds (distance) C4'-P energy: -20.707 bonds (distance) P-C4' energy: -25.147 flat angles C4'-P-C4' energy: -29.410 flat angles P-C4'-P energy: -24.056 tors. eta vs tors. theta energy: -37.832 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: 1 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -563.126492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.126492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.435539 (E_RNA) where: Base-Base interactions energy: -395.877 where: short stacking energy: -147.368 Base-Backbone interact. energy: -0.002 local terms energy: -167.556737 where: bonds (distance) C4'-P energy: -31.431 bonds (distance) P-C4' energy: -33.156 flat angles C4'-P-C4' energy: -31.508 flat angles P-C4'-P energy: -24.094 tors. eta vs tors. theta energy: -47.368 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: 8, replica: 8 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -521.903858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.903858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.649311 (E_RNA) where: Base-Base interactions energy: -393.453 where: short stacking energy: -148.798 Base-Backbone interact. energy: 2.447 local terms energy: -131.643605 where: bonds (distance) C4'-P energy: -19.766 bonds (distance) P-C4' energy: -26.495 flat angles C4'-P-C4' energy: -27.110 flat angles P-C4'-P energy: -21.345 tors. eta vs tors. theta energy: -36.927 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: 9, replica: 6 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -535.985945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.985945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.622457 (E_RNA) where: Base-Base interactions energy: -405.342 where: short stacking energy: -158.994 Base-Backbone interact. energy: -0.013 local terms energy: -136.220696 where: bonds (distance) C4'-P energy: -24.629 bonds (distance) P-C4' energy: -20.386 flat angles C4'-P-C4' energy: -27.577 flat angles P-C4'-P energy: -17.682 tors. eta vs tors. theta energy: -45.946 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.953 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -481.377303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.377303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.314480 (E_RNA) where: Base-Base interactions energy: -360.463 where: short stacking energy: -128.050 Base-Backbone interact. energy: 4.696 local terms energy: -130.329169 where: bonds (distance) C4'-P energy: -18.994 bonds (distance) P-C4' energy: -24.652 flat angles C4'-P-C4' energy: -25.101 flat angles P-C4'-P energy: -23.942 tors. eta vs tors. theta energy: -37.638 Dist. restrs. and SS energy: 2.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.782 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -600.775065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.775065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.957104 (E_RNA) where: Base-Base interactions energy: -433.578 where: short stacking energy: -169.689 Base-Backbone interact. energy: -0.042 local terms energy: -167.337311 where: bonds (distance) C4'-P energy: -30.682 bonds (distance) P-C4' energy: -30.385 flat angles C4'-P-C4' energy: -32.555 flat angles P-C4'-P energy: -23.590 tors. eta vs tors. theta energy: -50.125 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -599.503037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.503037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.906625 (E_RNA) where: Base-Base interactions energy: -433.245 where: short stacking energy: -173.058 Base-Backbone interact. energy: -0.010 local terms energy: -166.651488 where: bonds (distance) C4'-P energy: -28.711 bonds (distance) P-C4' energy: -27.865 flat angles C4'-P-C4' energy: -33.175 flat angles P-C4'-P energy: -24.485 tors. eta vs tors. theta energy: -52.415 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -590.300600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.300600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.563892 (E_RNA) where: Base-Base interactions energy: -429.199 where: short stacking energy: -166.421 Base-Backbone interact. energy: -0.291 local terms energy: -161.478478 where: bonds (distance) C4'-P energy: -26.483 bonds (distance) P-C4' energy: -30.936 flat angles C4'-P-C4' energy: -31.479 flat angles P-C4'-P energy: -22.815 tors. eta vs tors. theta energy: -49.766 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.405 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -591.596524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.596524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.824716 (E_RNA) where: Base-Base interactions energy: -433.227 where: short stacking energy: -166.137 Base-Backbone interact. energy: -0.013 local terms energy: -158.584597 where: bonds (distance) C4'-P energy: -27.700 bonds (distance) P-C4' energy: -30.626 flat angles C4'-P-C4' energy: -31.675 flat angles P-C4'-P energy: -19.115 tors. eta vs tors. theta energy: -49.469 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -584.948212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.948212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.343497 (E_RNA) where: Base-Base interactions energy: -425.679 where: short stacking energy: -168.874 Base-Backbone interact. energy: -0.002 local terms energy: -162.319144 where: bonds (distance) C4'-P energy: -24.135 bonds (distance) P-C4' energy: -27.538 flat angles C4'-P-C4' energy: -34.766 flat angles P-C4'-P energy: -25.765 tors. eta vs tors. theta energy: -50.115 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.656 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -573.216306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.216306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.488746 (E_RNA) where: Base-Base interactions energy: -421.945 where: short stacking energy: -162.770 Base-Backbone interact. energy: -0.576 local terms energy: -150.968325 where: bonds (distance) C4'-P energy: -22.122 bonds (distance) P-C4' energy: -27.244 flat angles C4'-P-C4' energy: -32.541 flat angles P-C4'-P energy: -19.063 tors. eta vs tors. theta energy: -49.998 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -532.475334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.475334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.348337 (E_RNA) where: Base-Base interactions energy: -393.091 where: short stacking energy: -147.787 Base-Backbone interact. energy: 0.557 local terms energy: -140.814965 where: bonds (distance) C4'-P energy: -28.291 bonds (distance) P-C4' energy: -21.189 flat angles C4'-P-C4' energy: -30.083 flat angles P-C4'-P energy: -22.778 tors. eta vs tors. theta energy: -38.474 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -542.441017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.441017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.941872 (E_RNA) where: Base-Base interactions energy: -407.124 where: short stacking energy: -156.118 Base-Backbone interact. energy: -0.010 local terms energy: -135.807171 where: bonds (distance) C4'-P energy: -22.967 bonds (distance) P-C4' energy: -21.225 flat angles C4'-P-C4' energy: -29.897 flat angles P-C4'-P energy: -14.504 tors. eta vs tors. theta energy: -47.215 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -518.385810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.385810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.580673 (E_RNA) where: Base-Base interactions energy: -389.339 where: short stacking energy: -139.744 Base-Backbone interact. energy: -0.625 local terms energy: -130.617040 where: bonds (distance) C4'-P energy: -21.067 bonds (distance) P-C4' energy: -29.217 flat angles C4'-P-C4' energy: -27.205 flat angles P-C4'-P energy: -15.255 tors. eta vs tors. theta energy: -37.873 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: 2 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -480.693411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.693411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.414969 (E_RNA) where: Base-Base interactions energy: -357.439 where: short stacking energy: -128.069 Base-Backbone interact. energy: 0.624 local terms energy: -126.989707 where: bonds (distance) C4'-P energy: -21.779 bonds (distance) P-C4' energy: -21.178 flat angles C4'-P-C4' energy: -29.188 flat angles P-C4'-P energy: -15.132 tors. eta vs tors. theta energy: -39.713 Dist. restrs. and SS energy: 2.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.390 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -605.851712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.851712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.199241 (E_RNA) where: Base-Base interactions energy: -442.387 where: short stacking energy: -171.243 Base-Backbone interact. energy: -0.010 local terms energy: -163.801694 where: bonds (distance) C4'-P energy: -28.110 bonds (distance) P-C4' energy: -29.128 flat angles C4'-P-C4' energy: -32.644 flat angles P-C4'-P energy: -24.405 tors. eta vs tors. theta energy: -49.515 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: 4 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -591.802986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.802986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.058498 (E_RNA) where: Base-Base interactions energy: -436.192 where: short stacking energy: -172.122 Base-Backbone interact. energy: -0.001 local terms energy: -155.865130 where: bonds (distance) C4'-P energy: -22.566 bonds (distance) P-C4' energy: -26.670 flat angles C4'-P-C4' energy: -30.985 flat angles P-C4'-P energy: -25.436 tors. eta vs tors. theta energy: -50.208 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: 9 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -595.640317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.640317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.985072 (E_RNA) where: Base-Base interactions energy: -434.739 where: short stacking energy: -167.547 Base-Backbone interact. energy: -0.000 local terms energy: -161.245695 where: bonds (distance) C4'-P energy: -27.199 bonds (distance) P-C4' energy: -27.334 flat angles C4'-P-C4' energy: -31.486 flat angles P-C4'-P energy: -23.581 tors. eta vs tors. theta energy: -51.646 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: 4, replica: 5 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -586.707521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.707521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.151833 (E_RNA) where: Base-Base interactions energy: -432.260 where: short stacking energy: -164.878 Base-Backbone interact. energy: -0.154 local terms energy: -154.738626 where: bonds (distance) C4'-P energy: -27.361 bonds (distance) P-C4' energy: -24.828 flat angles C4'-P-C4' energy: -31.788 flat angles P-C4'-P energy: -21.483 tors. eta vs tors. theta energy: -49.278 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -572.083219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.083219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.255769 (E_RNA) where: Base-Base interactions energy: -421.559 where: short stacking energy: -161.491 Base-Backbone interact. energy: -0.002 local terms energy: -150.695459 where: bonds (distance) C4'-P energy: -31.111 bonds (distance) P-C4' energy: -26.554 flat angles C4'-P-C4' energy: -28.494 flat angles P-C4'-P energy: -16.425 tors. eta vs tors. theta energy: -48.112 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -567.387263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.387263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.368828 (E_RNA) where: Base-Base interactions energy: -412.804 where: short stacking energy: -163.469 Base-Backbone interact. energy: -0.012 local terms energy: -156.025587 where: bonds (distance) C4'-P energy: -29.796 bonds (distance) P-C4' energy: -22.708 flat angles C4'-P-C4' energy: -31.339 flat angles P-C4'-P energy: -21.089 tors. eta vs tors. theta energy: -51.093 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.473 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -542.950823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.950823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.673921 (E_RNA) where: Base-Base interactions energy: -405.539 where: short stacking energy: -150.178 Base-Backbone interact. energy: -0.104 local terms energy: -138.358631 where: bonds (distance) C4'-P energy: -26.082 bonds (distance) P-C4' energy: -20.130 flat angles C4'-P-C4' energy: -29.501 flat angles P-C4'-P energy: -18.021 tors. eta vs tors. theta energy: -44.625 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.327 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -526.874777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.874777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.906343 (E_RNA) where: Base-Base interactions energy: -386.301 where: short stacking energy: -141.021 Base-Backbone interact. energy: -0.586 local terms energy: -141.229637 where: bonds (distance) C4'-P energy: -23.449 bonds (distance) P-C4' energy: -24.582 flat angles C4'-P-C4' energy: -29.201 flat angles P-C4'-P energy: -22.348 tors. eta vs tors. theta energy: -41.649 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.210 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -499.909801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.909801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.826028 (E_RNA) where: Base-Base interactions energy: -381.820 where: short stacking energy: -138.031 Base-Backbone interact. energy: 0.264 local terms energy: -119.269764 where: bonds (distance) C4'-P energy: -11.906 bonds (distance) P-C4' energy: -28.365 flat angles C4'-P-C4' energy: -26.382 flat angles P-C4'-P energy: -19.301 tors. eta vs tors. theta energy: -33.315 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -486.587865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.587865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.393374 (E_RNA) where: Base-Base interactions energy: -358.575 where: short stacking energy: -138.693 Base-Backbone interact. energy: -0.282 local terms energy: -129.762996 where: bonds (distance) C4'-P energy: -21.693 bonds (distance) P-C4' energy: -24.913 flat angles C4'-P-C4' energy: -27.817 flat angles P-C4'-P energy: -16.729 tors. eta vs tors. theta energy: -38.611 Dist. restrs. and SS energy: 1.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.227 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -605.907862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.907862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.083012 (E_RNA) where: Base-Base interactions energy: -440.534 where: short stacking energy: -174.388 Base-Backbone interact. energy: -0.001 local terms energy: -165.547712 where: bonds (distance) C4'-P energy: -31.322 bonds (distance) P-C4' energy: -23.950 flat angles C4'-P-C4' energy: -33.685 flat angles P-C4'-P energy: -24.695 tors. eta vs tors. theta energy: -51.895 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -602.594049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.594049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.012369 (E_RNA) where: Base-Base interactions energy: -439.947 where: short stacking energy: -169.640 Base-Backbone interact. energy: -0.002 local terms energy: -163.063044 where: bonds (distance) C4'-P energy: -23.838 bonds (distance) P-C4' energy: -30.463 flat angles C4'-P-C4' energy: -30.843 flat angles P-C4'-P energy: -26.292 tors. eta vs tors. theta energy: -51.627 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: 431 Temperature: 1.000000 Total energy: -597.315810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.315810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.502596 (E_RNA) where: Base-Base interactions energy: -441.811 where: short stacking energy: -171.381 Base-Backbone interact. energy: -0.001 local terms energy: -155.690565 where: bonds (distance) C4'-P energy: -25.453 bonds (distance) P-C4' energy: -27.092 flat angles C4'-P-C4' energy: -32.696 flat angles P-C4'-P energy: -22.527 tors. eta vs tors. theta energy: -47.923 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -586.472530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.472530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.060498 (E_RNA) where: Base-Base interactions energy: -430.859 where: short stacking energy: -171.444 Base-Backbone interact. energy: -0.128 local terms energy: -156.073813 where: bonds (distance) C4'-P energy: -22.022 bonds (distance) P-C4' energy: -26.126 flat angles C4'-P-C4' energy: -32.271 flat angles P-C4'-P energy: -25.313 tors. eta vs tors. theta energy: -50.343 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: 1 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -575.162595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.162595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.393161 (E_RNA) where: Base-Base interactions energy: -417.713 where: short stacking energy: -159.427 Base-Backbone interact. energy: -0.001 local terms energy: -157.679641 where: bonds (distance) C4'-P energy: -27.697 bonds (distance) P-C4' energy: -23.884 flat angles C4'-P-C4' energy: -31.960 flat angles P-C4'-P energy: -24.780 tors. eta vs tors. theta energy: -49.360 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: 7 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -570.077339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.077339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.513784 (E_RNA) where: Base-Base interactions energy: -427.480 where: short stacking energy: -165.480 Base-Backbone interact. energy: -0.003 local terms energy: -143.869710 where: bonds (distance) C4'-P energy: -22.258 bonds (distance) P-C4' energy: -21.136 flat angles C4'-P-C4' energy: -25.448 flat angles P-C4'-P energy: -25.805 tors. eta vs tors. theta energy: -49.223 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.839 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -549.942095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.942095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.321439 (E_RNA) where: Base-Base interactions energy: -408.416 where: short stacking energy: -161.112 Base-Backbone interact. energy: -0.023 local terms energy: -145.630594 where: bonds (distance) C4'-P energy: -26.046 bonds (distance) P-C4' energy: -22.706 flat angles C4'-P-C4' energy: -30.473 flat angles P-C4'-P energy: -19.340 tors. eta vs tors. theta energy: -47.066 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.748 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -517.024757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.024757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.772478 (E_RNA) where: Base-Base interactions energy: -388.727 where: short stacking energy: -143.559 Base-Backbone interact. energy: 2.298 local terms energy: -132.934518 where: bonds (distance) C4'-P energy: -19.357 bonds (distance) P-C4' energy: -25.996 flat angles C4'-P-C4' energy: -25.616 flat angles P-C4'-P energy: -22.720 tors. eta vs tors. theta energy: -39.245 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.591 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -498.501090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.501090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.239876 (E_RNA) where: Base-Base interactions energy: -377.823 where: short stacking energy: -141.899 Base-Backbone interact. energy: 1.420 local terms energy: -122.836481 where: bonds (distance) C4'-P energy: -16.438 bonds (distance) P-C4' energy: -21.161 flat angles C4'-P-C4' energy: -26.185 flat angles P-C4'-P energy: -20.369 tors. eta vs tors. theta energy: -38.684 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -494.368589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.368589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.546174 (E_RNA) where: Base-Base interactions energy: -371.533 where: short stacking energy: -136.648 Base-Backbone interact. energy: 0.092 local terms energy: -126.105753 where: bonds (distance) C4'-P energy: -26.110 bonds (distance) P-C4' energy: -18.698 flat angles C4'-P-C4' energy: -26.463 flat angles P-C4'-P energy: -16.103 tors. eta vs tors. theta energy: -38.731 Dist. restrs. and SS energy: 3.178 (S_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: 432 Temperature: 0.900000 Total energy: -609.752120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.752120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.976245 (E_RNA) where: Base-Base interactions energy: -442.699 where: short stacking energy: -172.567 Base-Backbone interact. energy: -0.009 local terms energy: -167.268604 where: bonds (distance) C4'-P energy: -29.482 bonds (distance) P-C4' energy: -28.980 flat angles C4'-P-C4' energy: -33.949 flat angles P-C4'-P energy: -23.275 tors. eta vs tors. theta energy: -51.583 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: 10 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -599.416394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.416394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.573380 (E_RNA) where: Base-Base interactions energy: -433.084 where: short stacking energy: -169.328 Base-Backbone interact. energy: -0.003 local terms energy: -166.486416 where: bonds (distance) C4'-P energy: -28.916 bonds (distance) P-C4' energy: -29.501 flat angles C4'-P-C4' energy: -31.488 flat angles P-C4'-P energy: -25.891 tors. eta vs tors. theta energy: -50.691 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -601.244169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.244169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.544950 (E_RNA) where: Base-Base interactions energy: -440.503 where: short stacking energy: -174.703 Base-Backbone interact. energy: -0.320 local terms energy: -160.721357 where: bonds (distance) C4'-P energy: -23.951 bonds (distance) P-C4' energy: -28.451 flat angles C4'-P-C4' energy: -32.979 flat angles P-C4'-P energy: -25.253 tors. eta vs tors. theta energy: -50.088 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: 5 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -575.883159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.883159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.122018 (E_RNA) where: Base-Base interactions energy: -428.894 where: short stacking energy: -167.353 Base-Backbone interact. energy: -0.008 local terms energy: -147.219510 where: bonds (distance) C4'-P energy: -25.611 bonds (distance) P-C4' energy: -20.531 flat angles C4'-P-C4' energy: -30.459 flat angles P-C4'-P energy: -23.340 tors. eta vs tors. theta energy: -47.279 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -564.426941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.426941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.564889 (E_RNA) where: Base-Base interactions energy: -420.055 where: short stacking energy: -163.412 Base-Backbone interact. energy: -0.002 local terms energy: -144.507864 where: bonds (distance) C4'-P energy: -23.498 bonds (distance) P-C4' energy: -23.610 flat angles C4'-P-C4' energy: -27.519 flat angles P-C4'-P energy: -21.485 tors. eta vs tors. theta energy: -48.396 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: 432 Temperature: 1.150000 Total energy: -581.028060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.028060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.304744 (E_RNA) where: Base-Base interactions energy: -425.273 where: short stacking energy: -161.351 Base-Backbone interact. energy: -0.018 local terms energy: -156.013185 where: bonds (distance) C4'-P energy: -29.215 bonds (distance) P-C4' energy: -27.960 flat angles C4'-P-C4' energy: -29.450 flat angles P-C4'-P energy: -21.854 tors. eta vs tors. theta energy: -47.534 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: 7, replica: 6 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -552.662651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.662651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.839670 (E_RNA) where: Base-Base interactions energy: -413.356 where: short stacking energy: -155.206 Base-Backbone interact. energy: 0.058 local terms energy: -140.813524 where: bonds (distance) C4'-P energy: -23.798 bonds (distance) P-C4' energy: -21.952 flat angles C4'-P-C4' energy: -29.986 flat angles P-C4'-P energy: -17.146 tors. eta vs tors. theta energy: -47.931 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.273 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -519.987684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.987684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.737557 (E_RNA) where: Base-Base interactions energy: -398.262 where: short stacking energy: -150.826 Base-Backbone interact. energy: -0.440 local terms energy: -122.768324 where: bonds (distance) C4'-P energy: -12.556 bonds (distance) P-C4' energy: -19.354 flat angles C4'-P-C4' energy: -32.213 flat angles P-C4'-P energy: -15.288 tors. eta vs tors. theta energy: -43.357 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.733 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -491.333404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.333404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.037523 (E_RNA) where: Base-Base interactions energy: -376.084 where: short stacking energy: -135.789 Base-Backbone interact. energy: 0.300 local terms energy: -118.066883 where: bonds (distance) C4'-P energy: -21.054 bonds (distance) P-C4' energy: -22.787 flat angles C4'-P-C4' energy: -21.353 flat angles P-C4'-P energy: -16.994 tors. eta vs tors. theta energy: -35.879 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.814 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -516.425061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.425061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.907928 (E_RNA) where: Base-Base interactions energy: -399.127 where: short stacking energy: -147.509 Base-Backbone interact. energy: 0.546 local terms energy: -118.327148 where: bonds (distance) C4'-P energy: -21.888 bonds (distance) P-C4' energy: -18.266 flat angles C4'-P-C4' energy: -26.054 flat angles P-C4'-P energy: -13.365 tors. eta vs tors. theta energy: -38.754 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: 1, replica: 9 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -609.378540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.378540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.531514 (E_RNA) where: Base-Base interactions energy: -443.121 where: short stacking energy: -173.291 Base-Backbone interact. energy: -0.002 local terms energy: -166.408693 where: bonds (distance) C4'-P energy: -26.214 bonds (distance) P-C4' energy: -29.499 flat angles C4'-P-C4' energy: -33.427 flat angles P-C4'-P energy: -24.543 tors. eta vs tors. theta energy: -52.725 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -604.988090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.988090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.672232 (E_RNA) where: Base-Base interactions energy: -435.815 where: short stacking energy: -169.209 Base-Backbone interact. energy: -0.003 local terms energy: -169.853798 where: bonds (distance) C4'-P energy: -29.369 bonds (distance) P-C4' energy: -31.296 flat angles C4'-P-C4' energy: -32.094 flat angles P-C4'-P energy: -26.796 tors. eta vs tors. theta energy: -50.298 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: 3, replica: 4 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -590.414354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.414354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.938928 (E_RNA) where: Base-Base interactions energy: -434.269 where: short stacking energy: -166.776 Base-Backbone interact. energy: -0.001 local terms energy: -156.669634 where: bonds (distance) C4'-P energy: -26.992 bonds (distance) P-C4' energy: -25.450 flat angles C4'-P-C4' energy: -30.396 flat angles P-C4'-P energy: -22.648 tors. eta vs tors. theta energy: -51.184 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: 7 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -578.058361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.058361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.172546 (E_RNA) where: Base-Base interactions energy: -423.958 where: short stacking energy: -161.416 Base-Backbone interact. energy: -0.004 local terms energy: -157.240404 where: bonds (distance) C4'-P energy: -25.157 bonds (distance) P-C4' energy: -30.381 flat angles C4'-P-C4' energy: -31.174 flat angles P-C4'-P energy: -21.464 tors. eta vs tors. theta energy: -49.064 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.030 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -583.316241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.316241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.707546 (E_RNA) where: Base-Base interactions energy: -431.624 where: short stacking energy: -170.571 Base-Backbone interact. energy: -0.002 local terms energy: -152.082326 where: bonds (distance) C4'-P energy: -27.858 bonds (distance) P-C4' energy: -23.322 flat angles C4'-P-C4' energy: -33.232 flat angles P-C4'-P energy: -19.925 tors. eta vs tors. theta energy: -47.745 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: 433 Temperature: 1.150000 Total energy: -565.097371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.097371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.383801 (E_RNA) where: Base-Base interactions energy: -407.617 where: short stacking energy: -154.736 Base-Backbone interact. energy: -0.000 local terms energy: -157.766678 where: bonds (distance) C4'-P energy: -27.387 bonds (distance) P-C4' energy: -26.466 flat angles C4'-P-C4' energy: -33.012 flat angles P-C4'-P energy: -19.272 tors. eta vs tors. theta energy: -51.630 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -562.773666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.773666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.092834 (E_RNA) where: Base-Base interactions energy: -414.049 where: short stacking energy: -160.268 Base-Backbone interact. energy: -0.013 local terms energy: -151.433898 where: bonds (distance) C4'-P energy: -20.641 bonds (distance) P-C4' energy: -29.939 flat angles C4'-P-C4' energy: -32.516 flat angles P-C4'-P energy: -20.767 tors. eta vs tors. theta energy: -47.571 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.403 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -506.943062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.943062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.514934 (E_RNA) where: Base-Base interactions energy: -374.666 where: short stacking energy: -137.535 Base-Backbone interact. energy: 1.615 local terms energy: -134.463784 where: bonds (distance) C4'-P energy: -22.427 bonds (distance) P-C4' energy: -25.074 flat angles C4'-P-C4' energy: -28.431 flat angles P-C4'-P energy: -21.334 tors. eta vs tors. theta energy: -37.198 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: 3 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -513.797003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.797003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.785372 (E_RNA) where: Base-Base interactions energy: -384.454 where: short stacking energy: -140.262 Base-Backbone interact. energy: -0.085 local terms energy: -131.144349 where: bonds (distance) C4'-P energy: -15.984 bonds (distance) P-C4' energy: -30.880 flat angles C4'-P-C4' energy: -28.596 flat angles P-C4'-P energy: -17.764 tors. eta vs tors. theta energy: -37.921 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.899 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -507.327496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.327496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.179199 (E_RNA) where: Base-Base interactions energy: -377.092 where: short stacking energy: -132.578 Base-Backbone interact. energy: -0.801 local terms energy: -130.286292 where: bonds (distance) C4'-P energy: -23.408 bonds (distance) P-C4' energy: -27.508 flat angles C4'-P-C4' energy: -30.486 flat angles P-C4'-P energy: -9.810 tors. eta vs tors. theta energy: -39.075 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -604.717691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.717691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.953273 (E_RNA) where: Base-Base interactions energy: -435.549 where: short stacking energy: -171.011 Base-Backbone interact. energy: -0.160 local terms energy: -169.244590 where: bonds (distance) C4'-P energy: -28.054 bonds (distance) P-C4' energy: -31.868 flat angles C4'-P-C4' energy: -35.161 flat angles P-C4'-P energy: -24.327 tors. eta vs tors. theta energy: -49.834 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: 10 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -611.671345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.671345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.837197 (E_RNA) where: Base-Base interactions energy: -446.370 where: short stacking energy: -173.708 Base-Backbone interact. energy: -0.239 local terms energy: -165.228876 where: bonds (distance) C4'-P energy: -28.586 bonds (distance) P-C4' energy: -26.827 flat angles C4'-P-C4' energy: -34.721 flat angles P-C4'-P energy: -23.592 tors. eta vs tors. theta energy: -51.502 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: 434 Temperature: 1.000000 Total energy: -586.565397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.565397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.121192 (E_RNA) where: Base-Base interactions energy: -426.239 where: short stacking energy: -160.857 Base-Backbone interact. energy: -0.005 local terms energy: -160.876724 where: bonds (distance) C4'-P energy: -27.992 bonds (distance) P-C4' energy: -31.183 flat angles C4'-P-C4' energy: -29.613 flat angles P-C4'-P energy: -20.668 tors. eta vs tors. theta energy: -51.421 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: 4, replica: 4 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -589.248179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.248179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.555787 (E_RNA) where: Base-Base interactions energy: -437.565 where: short stacking energy: -169.689 Base-Backbone interact. energy: 0.202 local terms energy: -152.192414 where: bonds (distance) C4'-P energy: -26.661 bonds (distance) P-C4' energy: -24.914 flat angles C4'-P-C4' energy: -32.184 flat angles P-C4'-P energy: -21.030 tors. eta vs tors. theta energy: -47.402 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: 5, replica: 1 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -578.963028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.963028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.161968 (E_RNA) where: Base-Base interactions energy: -421.011 where: short stacking energy: -164.845 Base-Backbone interact. energy: -0.002 local terms energy: -158.148161 where: bonds (distance) C4'-P energy: -23.512 bonds (distance) P-C4' energy: -32.309 flat angles C4'-P-C4' energy: -33.884 flat angles P-C4'-P energy: -21.005 tors. eta vs tors. theta energy: -47.438 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -575.930177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.930177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.615967 (E_RNA) where: Base-Base interactions energy: -419.028 where: short stacking energy: -163.203 Base-Backbone interact. energy: -0.003 local terms energy: -157.585417 where: bonds (distance) C4'-P energy: -22.180 bonds (distance) P-C4' energy: -30.309 flat angles C4'-P-C4' energy: -31.728 flat angles P-C4'-P energy: -24.885 tors. eta vs tors. theta energy: -48.484 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -566.660617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.660617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.068250 (E_RNA) where: Base-Base interactions energy: -423.403 where: short stacking energy: -165.605 Base-Backbone interact. energy: -0.003 local terms energy: -145.357861 where: bonds (distance) C4'-P energy: -16.357 bonds (distance) P-C4' energy: -30.104 flat angles C4'-P-C4' energy: -31.242 flat angles P-C4'-P energy: -19.799 tors. eta vs tors. theta energy: -47.855 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.696 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -501.196497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.196497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.749703 (E_RNA) where: Base-Base interactions energy: -387.534 where: short stacking energy: -139.079 Base-Backbone interact. energy: 2.286 local terms energy: -116.854242 where: bonds (distance) C4'-P energy: -14.222 bonds (distance) P-C4' energy: -26.061 flat angles C4'-P-C4' energy: -26.137 flat angles P-C4'-P energy: -14.743 tors. eta vs tors. theta energy: -35.692 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.353 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -519.895807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.895807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.706664 (E_RNA) where: Base-Base interactions energy: -380.721 where: short stacking energy: -142.963 Base-Backbone interact. energy: 4.612 local terms energy: -145.597840 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -25.249 flat angles C4'-P-C4' energy: -35.487 flat angles P-C4'-P energy: -21.792 tors. eta vs tors. theta energy: -38.455 Dist. restrs. and SS energy: 1.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -511.342814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.342814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.201994 (E_RNA) where: Base-Base interactions energy: -388.965 where: short stacking energy: -145.487 Base-Backbone interact. energy: 0.766 local terms energy: -124.003229 where: bonds (distance) C4'-P energy: -20.281 bonds (distance) P-C4' energy: -15.090 flat angles C4'-P-C4' energy: -31.676 flat angles P-C4'-P energy: -18.629 tors. eta vs tors. theta energy: -38.328 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -604.602852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.602852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.769264 (E_RNA) where: Base-Base interactions energy: -434.971 where: short stacking energy: -167.359 Base-Backbone interact. energy: -0.003 local terms energy: -169.795379 where: bonds (distance) C4'-P energy: -27.208 bonds (distance) P-C4' energy: -32.563 flat angles C4'-P-C4' energy: -36.089 flat angles P-C4'-P energy: -22.890 tors. eta vs tors. theta energy: -51.045 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -587.000792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.000792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.325873 (E_RNA) where: Base-Base interactions energy: -424.911 where: short stacking energy: -165.085 Base-Backbone interact. energy: 0.009 local terms energy: -163.218225 where: bonds (distance) C4'-P energy: -29.131 bonds (distance) P-C4' energy: -28.502 flat angles C4'-P-C4' energy: -31.922 flat angles P-C4'-P energy: -24.542 tors. eta vs tors. theta energy: -49.121 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.793 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -601.805589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.805589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.387465 (E_RNA) where: Base-Base interactions energy: -432.832 where: short stacking energy: -173.480 Base-Backbone interact. energy: -0.000 local terms energy: -169.555406 where: bonds (distance) C4'-P energy: -27.936 bonds (distance) P-C4' energy: -30.647 flat angles C4'-P-C4' energy: -34.432 flat angles P-C4'-P energy: -24.623 tors. eta vs tors. theta energy: -51.918 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: 4, replica: 4 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -586.278273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.278273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.624974 (E_RNA) where: Base-Base interactions energy: -435.894 where: short stacking energy: -166.798 Base-Backbone interact. energy: -0.039 local terms energy: -150.692049 where: bonds (distance) C4'-P energy: -27.971 bonds (distance) P-C4' energy: -26.047 flat angles C4'-P-C4' energy: -25.534 flat angles P-C4'-P energy: -19.841 tors. eta vs tors. theta energy: -51.299 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: 435 Temperature: 1.100000 Total energy: -572.417123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.417123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.605676 (E_RNA) where: Base-Base interactions energy: -425.270 where: short stacking energy: -156.306 Base-Backbone interact. energy: -0.085 local terms energy: -147.251029 where: bonds (distance) C4'-P energy: -23.077 bonds (distance) P-C4' energy: -31.811 flat angles C4'-P-C4' energy: -22.810 flat angles P-C4'-P energy: -19.653 tors. eta vs tors. theta energy: -49.899 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: 6 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -579.460622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.460622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.862142 (E_RNA) where: Base-Base interactions energy: -427.118 where: short stacking energy: -167.232 Base-Backbone interact. energy: -0.043 local terms energy: -153.939608 where: bonds (distance) C4'-P energy: -24.501 bonds (distance) P-C4' energy: -30.289 flat angles C4'-P-C4' energy: -28.690 flat angles P-C4'-P energy: -18.311 tors. eta vs tors. theta energy: -52.149 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.238 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -568.990640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.990640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.082973 (E_RNA) where: Base-Base interactions energy: -417.004 where: short stacking energy: -166.676 Base-Backbone interact. energy: -0.001 local terms energy: -152.077932 where: bonds (distance) C4'-P energy: -20.107 bonds (distance) P-C4' energy: -25.178 flat angles C4'-P-C4' energy: -32.988 flat angles P-C4'-P energy: -25.026 tors. eta vs tors. theta energy: -48.779 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: 8, replica: 8 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -512.989673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.989673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.584613 (E_RNA) where: Base-Base interactions energy: -377.629 where: short stacking energy: -142.245 Base-Backbone interact. energy: -0.227 local terms energy: -135.728714 where: bonds (distance) C4'-P energy: -25.065 bonds (distance) P-C4' energy: -19.014 flat angles C4'-P-C4' energy: -27.861 flat angles P-C4'-P energy: -23.738 tors. eta vs tors. theta energy: -40.051 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: 9, replica: 2 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -512.078679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.078679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.669533 (E_RNA) where: Base-Base interactions energy: -373.711 where: short stacking energy: -142.854 Base-Backbone interact. energy: 0.936 local terms energy: -140.894357 where: bonds (distance) C4'-P energy: -23.973 bonds (distance) P-C4' energy: -27.114 flat angles C4'-P-C4' energy: -28.823 flat angles P-C4'-P energy: -21.225 tors. eta vs tors. theta energy: -39.759 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: 10, replica: 3 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -507.862323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.862323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.651707 (E_RNA) where: Base-Base interactions energy: -383.023 where: short stacking energy: -140.348 Base-Backbone interact. energy: 2.501 local terms energy: -130.129956 where: bonds (distance) C4'-P energy: -19.297 bonds (distance) P-C4' energy: -24.872 flat angles C4'-P-C4' energy: -22.576 flat angles P-C4'-P energy: -21.434 tors. eta vs tors. theta energy: -41.951 Dist. restrs. and SS energy: 2.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -601.362249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.362249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.524055 (E_RNA) where: Base-Base interactions energy: -440.878 where: short stacking energy: -169.344 Base-Backbone interact. energy: -0.004 local terms energy: -162.666906 where: bonds (distance) C4'-P energy: -27.870 bonds (distance) P-C4' energy: -29.083 flat angles C4'-P-C4' energy: -36.028 flat angles P-C4'-P energy: -21.595 tors. eta vs tors. theta energy: -48.090 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.025 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -602.259150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.259150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.840606 (E_RNA) where: Base-Base interactions energy: -442.103 where: short stacking energy: -171.914 Base-Backbone interact. energy: -0.043 local terms energy: -160.694910 where: bonds (distance) C4'-P energy: -25.628 bonds (distance) P-C4' energy: -25.981 flat angles C4'-P-C4' energy: -30.818 flat angles P-C4'-P energy: -28.123 tors. eta vs tors. theta energy: -50.144 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -600.182630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.182630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.481435 (E_RNA) where: Base-Base interactions energy: -434.333 where: short stacking energy: -170.269 Base-Backbone interact. energy: -0.164 local terms energy: -165.984623 where: bonds (distance) C4'-P energy: -27.605 bonds (distance) P-C4' energy: -33.583 flat angles C4'-P-C4' energy: -30.086 flat angles P-C4'-P energy: -26.201 tors. eta vs tors. theta energy: -48.510 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -587.341452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.341452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.547645 (E_RNA) where: Base-Base interactions energy: -437.244 where: short stacking energy: -168.866 Base-Backbone interact. energy: -0.008 local terms energy: -150.295347 where: bonds (distance) C4'-P energy: -23.492 bonds (distance) P-C4' energy: -17.845 flat angles C4'-P-C4' energy: -34.948 flat angles P-C4'-P energy: -25.094 tors. eta vs tors. theta energy: -48.916 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: 5, replica: 1 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -580.974435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.974435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.801214 (E_RNA) where: Base-Base interactions energy: -425.219 where: short stacking energy: -162.199 Base-Backbone interact. energy: -0.579 local terms energy: -156.643420 where: bonds (distance) C4'-P energy: -26.470 bonds (distance) P-C4' energy: -27.447 flat angles C4'-P-C4' energy: -31.130 flat angles P-C4'-P energy: -21.008 tors. eta vs tors. theta energy: -50.589 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.640 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -573.445785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.445785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.552544 (E_RNA) where: Base-Base interactions energy: -423.322 where: short stacking energy: -160.769 Base-Backbone interact. energy: -0.003 local terms energy: -150.228115 where: bonds (distance) C4'-P energy: -19.219 bonds (distance) P-C4' energy: -27.630 flat angles C4'-P-C4' energy: -30.213 flat angles P-C4'-P energy: -22.576 tors. eta vs tors. theta energy: -50.590 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -565.403359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.403359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.842700 (E_RNA) where: Base-Base interactions energy: -425.019 where: short stacking energy: -167.157 Base-Backbone interact. energy: -0.280 local terms energy: -140.543541 where: bonds (distance) C4'-P energy: -21.355 bonds (distance) P-C4' energy: -19.809 flat angles C4'-P-C4' energy: -28.461 flat angles P-C4'-P energy: -21.290 tors. eta vs tors. theta energy: -49.628 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: 8 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -530.074932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.074932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.370363 (E_RNA) where: Base-Base interactions energy: -400.970 where: short stacking energy: -154.080 Base-Backbone interact. energy: -0.588 local terms energy: -128.812601 where: bonds (distance) C4'-P energy: -19.781 bonds (distance) P-C4' energy: -19.665 flat angles C4'-P-C4' energy: -27.730 flat angles P-C4'-P energy: -21.235 tors. eta vs tors. theta energy: -40.402 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: 9, replica: 3 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -506.718299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.718299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.248158 (E_RNA) where: Base-Base interactions energy: -386.031 where: short stacking energy: -140.022 Base-Backbone interact. energy: 0.392 local terms energy: -121.609001 where: bonds (distance) C4'-P energy: -17.194 bonds (distance) P-C4' energy: -24.987 flat angles C4'-P-C4' energy: -25.121 flat angles P-C4'-P energy: -12.854 tors. eta vs tors. theta energy: -41.452 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -500.464762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.464762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.957992 (E_RNA) where: Base-Base interactions energy: -369.339 where: short stacking energy: -138.295 Base-Backbone interact. energy: 2.181 local terms energy: -134.799600 where: bonds (distance) C4'-P energy: -32.913 bonds (distance) P-C4' energy: -23.665 flat angles C4'-P-C4' energy: -24.017 flat angles P-C4'-P energy: -16.556 tors. eta vs tors. theta energy: -37.648 Dist. restrs. and SS energy: 1.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -597.228404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.228404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.421762 (E_RNA) where: Base-Base interactions energy: -436.214 where: short stacking energy: -170.097 Base-Backbone interact. energy: -0.003 local terms energy: -161.205007 where: bonds (distance) C4'-P energy: -24.955 bonds (distance) P-C4' energy: -29.562 flat angles C4'-P-C4' energy: -32.862 flat angles P-C4'-P energy: -25.438 tors. eta vs tors. theta energy: -48.388 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -599.573978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.573978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.273678 (E_RNA) where: Base-Base interactions energy: -436.701 where: short stacking energy: -168.882 Base-Backbone interact. energy: -0.000 local terms energy: -163.571969 where: bonds (distance) C4'-P energy: -27.442 bonds (distance) P-C4' energy: -29.766 flat angles C4'-P-C4' energy: -32.498 flat angles P-C4'-P energy: -23.504 tors. eta vs tors. theta energy: -50.362 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: 3, replica: 10 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -597.413938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.413938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.599735 (E_RNA) where: Base-Base interactions energy: -440.189 where: short stacking energy: -170.549 Base-Backbone interact. energy: -0.002 local terms energy: -157.409029 where: bonds (distance) C4'-P energy: -26.609 bonds (distance) P-C4' energy: -27.818 flat angles C4'-P-C4' energy: -29.912 flat angles P-C4'-P energy: -22.694 tors. eta vs tors. theta energy: -50.377 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: 4 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -582.394724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.394724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.788525 (E_RNA) where: Base-Base interactions energy: -430.576 where: short stacking energy: -166.204 Base-Backbone interact. energy: -0.008 local terms energy: -152.204977 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -23.823 flat angles C4'-P-C4' energy: -31.901 flat angles P-C4'-P energy: -19.823 tors. eta vs tors. theta energy: -52.041 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: 1 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -581.426187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.426187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.759826 (E_RNA) where: Base-Base interactions energy: -426.125 where: short stacking energy: -164.601 Base-Backbone interact. energy: -0.283 local terms energy: -155.351981 where: bonds (distance) C4'-P energy: -22.036 bonds (distance) P-C4' energy: -26.714 flat angles C4'-P-C4' energy: -30.724 flat angles P-C4'-P energy: -23.818 tors. eta vs tors. theta energy: -52.060 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: 437 Temperature: 1.150000 Total energy: -579.017540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.017540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.186915 (E_RNA) where: Base-Base interactions energy: -434.480 where: short stacking energy: -164.475 Base-Backbone interact. energy: -0.001 local terms energy: -144.706456 where: bonds (distance) C4'-P energy: -27.154 bonds (distance) P-C4' energy: -24.376 flat angles C4'-P-C4' energy: -26.833 flat angles P-C4'-P energy: -16.188 tors. eta vs tors. theta energy: -50.155 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -563.799841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.799841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.115167 (E_RNA) where: Base-Base interactions energy: -414.363 where: short stacking energy: -156.776 Base-Backbone interact. energy: -0.283 local terms energy: -149.469543 where: bonds (distance) C4'-P energy: -22.783 bonds (distance) P-C4' energy: -21.441 flat angles C4'-P-C4' energy: -30.022 flat angles P-C4'-P energy: -25.358 tors. eta vs tors. theta energy: -49.866 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: 3 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -520.975822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.975822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.905729 (E_RNA) where: Base-Base interactions energy: -384.016 where: short stacking energy: -147.308 Base-Backbone interact. energy: 2.490 local terms energy: -143.380045 where: bonds (distance) C4'-P energy: -25.722 bonds (distance) P-C4' energy: -24.358 flat angles C4'-P-C4' energy: -30.019 flat angles P-C4'-P energy: -23.248 tors. eta vs tors. theta energy: -40.032 Dist. restrs. and SS energy: 3.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -510.380688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.380688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.093508 (E_RNA) where: Base-Base interactions energy: -369.551 where: short stacking energy: -125.913 Base-Backbone interact. energy: -1.034 local terms energy: -140.508729 where: bonds (distance) C4'-P energy: -19.000 bonds (distance) P-C4' energy: -27.682 flat angles C4'-P-C4' energy: -30.102 flat angles P-C4'-P energy: -22.031 tors. eta vs tors. theta energy: -41.694 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: 2 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -489.125414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.125414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.071646 (E_RNA) where: Base-Base interactions energy: -372.737 where: short stacking energy: -137.893 Base-Backbone interact. energy: 0.000 local terms energy: -117.334502 where: bonds (distance) C4'-P energy: -23.993 bonds (distance) P-C4' energy: -16.737 flat angles C4'-P-C4' energy: -23.697 flat angles P-C4'-P energy: -15.029 tors. eta vs tors. theta energy: -37.879 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -596.514569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.514569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.566762 (E_RNA) where: Base-Base interactions energy: -432.004 where: short stacking energy: -166.177 Base-Backbone interact. energy: -0.003 local terms energy: -165.567650 where: bonds (distance) C4'-P energy: -25.046 bonds (distance) P-C4' energy: -33.789 flat angles C4'-P-C4' energy: -33.504 flat angles P-C4'-P energy: -21.677 tors. eta vs tors. theta energy: -51.551 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.008 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -603.439662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.439662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.918513 (E_RNA) where: Base-Base interactions energy: -432.765 where: short stacking energy: -169.375 Base-Backbone interact. energy: -0.001 local terms energy: -171.152880 where: bonds (distance) C4'-P energy: -31.027 bonds (distance) P-C4' energy: -27.301 flat angles C4'-P-C4' energy: -34.846 flat angles P-C4'-P energy: -26.069 tors. eta vs tors. theta energy: -51.910 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: 3, replica: 4 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -588.294154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.294154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.706455 (E_RNA) where: Base-Base interactions energy: -426.457 where: short stacking energy: -164.820 Base-Backbone interact. energy: -0.003 local terms energy: -162.246499 where: bonds (distance) C4'-P energy: -27.256 bonds (distance) P-C4' energy: -31.700 flat angles C4'-P-C4' energy: -32.357 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: -47.392 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -586.708626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.708626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.854466 (E_RNA) where: Base-Base interactions energy: -432.704 where: short stacking energy: -164.457 Base-Backbone interact. energy: -0.005 local terms energy: -154.145790 where: bonds (distance) C4'-P energy: -30.993 bonds (distance) P-C4' energy: -26.505 flat angles C4'-P-C4' energy: -28.566 flat angles P-C4'-P energy: -20.897 tors. eta vs tors. theta energy: -47.184 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: 5 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -580.943029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.943029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.471155 (E_RNA) where: Base-Base interactions energy: -428.021 where: short stacking energy: -168.569 Base-Backbone interact. energy: -0.124 local terms energy: -153.327010 where: bonds (distance) C4'-P energy: -27.146 bonds (distance) P-C4' energy: -27.783 flat angles C4'-P-C4' energy: -25.749 flat angles P-C4'-P energy: -23.765 tors. eta vs tors. theta energy: -48.884 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -577.984530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.984530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.249166 (E_RNA) where: Base-Base interactions energy: -425.045 where: short stacking energy: -160.429 Base-Backbone interact. energy: -0.004 local terms energy: -153.200292 where: bonds (distance) C4'-P energy: -21.589 bonds (distance) P-C4' energy: -29.828 flat angles C4'-P-C4' energy: -32.656 flat angles P-C4'-P energy: -20.197 tors. eta vs tors. theta energy: -48.931 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -571.243810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.243810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.553641 (E_RNA) where: Base-Base interactions energy: -417.514 where: short stacking energy: -159.328 Base-Backbone interact. energy: -0.001 local terms energy: -154.039086 where: bonds (distance) C4'-P energy: -27.292 bonds (distance) P-C4' energy: -26.599 flat angles C4'-P-C4' energy: -29.295 flat angles P-C4'-P energy: -21.469 tors. eta vs tors. theta energy: -49.385 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: 3 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -526.860667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.860667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.528246 (E_RNA) where: Base-Base interactions energy: -393.873 where: short stacking energy: -148.313 Base-Backbone interact. energy: 6.557 local terms energy: -140.212358 where: bonds (distance) C4'-P energy: -23.617 bonds (distance) P-C4' energy: -28.537 flat angles C4'-P-C4' energy: -29.250 flat angles P-C4'-P energy: -19.674 tors. eta vs tors. theta energy: -39.134 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -497.422016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.422016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.480133 (E_RNA) where: Base-Base interactions energy: -370.057 where: short stacking energy: -133.765 Base-Backbone interact. energy: 1.457 local terms energy: -129.880671 where: bonds (distance) C4'-P energy: -18.688 bonds (distance) P-C4' energy: -20.054 flat angles C4'-P-C4' energy: -29.794 flat angles P-C4'-P energy: -21.727 tors. eta vs tors. theta energy: -39.618 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: 8 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -488.367880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.367880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.085787 (E_RNA) where: Base-Base interactions energy: -368.970 where: short stacking energy: -129.661 Base-Backbone interact. energy: -0.340 local terms energy: -119.775776 where: bonds (distance) C4'-P energy: -20.786 bonds (distance) P-C4' energy: -24.863 flat angles C4'-P-C4' energy: -23.409 flat angles P-C4'-P energy: -15.951 tors. eta vs tors. theta energy: -34.766 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -604.901069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.901069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.027649 (E_RNA) where: Base-Base interactions energy: -440.285 where: short stacking energy: -167.686 Base-Backbone interact. energy: -0.001 local terms energy: -165.379950 where: bonds (distance) C4'-P energy: -28.799 bonds (distance) P-C4' energy: -26.572 flat angles C4'-P-C4' energy: -35.772 flat angles P-C4'-P energy: -25.565 tors. eta vs tors. theta energy: -48.673 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.639 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -605.541537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.541537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.054405 (E_RNA) where: Base-Base interactions energy: -442.691 where: short stacking energy: -169.944 Base-Backbone interact. energy: -0.000 local terms energy: -163.362705 where: bonds (distance) C4'-P energy: -28.967 bonds (distance) P-C4' energy: -26.603 flat angles C4'-P-C4' energy: -34.790 flat angles P-C4'-P energy: -23.052 tors. eta vs tors. theta energy: -49.951 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: 3, replica: 4 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -588.701242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.701242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.909405 (E_RNA) where: Base-Base interactions energy: -433.243 where: short stacking energy: -170.524 Base-Backbone interact. energy: -0.003 local terms energy: -155.662655 where: bonds (distance) C4'-P energy: -16.220 bonds (distance) P-C4' energy: -34.315 flat angles C4'-P-C4' energy: -33.215 flat angles P-C4'-P energy: -21.839 tors. eta vs tors. theta energy: -50.074 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -587.801189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.801189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.076888 (E_RNA) where: Base-Base interactions energy: -432.847 where: short stacking energy: -165.570 Base-Backbone interact. energy: -0.001 local terms energy: -155.229049 where: bonds (distance) C4'-P energy: -22.261 bonds (distance) P-C4' energy: -29.685 flat angles C4'-P-C4' energy: -30.491 flat angles P-C4'-P energy: -24.311 tors. eta vs tors. theta energy: -48.481 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: 5 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -566.034168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.034168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.752079 (E_RNA) where: Base-Base interactions energy: -420.237 where: short stacking energy: -164.810 Base-Backbone interact. energy: -0.002 local terms energy: -147.637635 where: bonds (distance) C4'-P energy: -26.229 bonds (distance) P-C4' energy: -25.496 flat angles C4'-P-C4' energy: -25.861 flat angles P-C4'-P energy: -19.216 tors. eta vs tors. theta energy: -50.836 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.124 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -576.849080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.849080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.894819 (E_RNA) where: Base-Base interactions energy: -420.564 where: short stacking energy: -161.698 Base-Backbone interact. energy: -0.575 local terms energy: -155.755787 where: bonds (distance) C4'-P energy: -29.886 bonds (distance) P-C4' energy: -24.105 flat angles C4'-P-C4' energy: -30.304 flat angles P-C4'-P energy: -23.085 tors. eta vs tors. theta energy: -48.375 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -570.800183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.800183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.316510 (E_RNA) where: Base-Base interactions energy: -418.303 where: short stacking energy: -163.001 Base-Backbone interact. energy: -0.003 local terms energy: -153.010256 where: bonds (distance) C4'-P energy: -25.596 bonds (distance) P-C4' energy: -28.496 flat angles C4'-P-C4' energy: -29.071 flat angles P-C4'-P energy: -19.583 tors. eta vs tors. theta energy: -50.265 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -508.219855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.219855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.947955 (E_RNA) where: Base-Base interactions energy: -388.833 where: short stacking energy: -146.545 Base-Backbone interact. energy: 1.925 local terms energy: -122.040359 where: bonds (distance) C4'-P energy: -14.428 bonds (distance) P-C4' energy: -17.086 flat angles C4'-P-C4' energy: -31.397 flat angles P-C4'-P energy: -20.127 tors. eta vs tors. theta energy: -39.003 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: 9, replica: 2 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -510.113843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.113843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.702067 (E_RNA) where: Base-Base interactions energy: -385.343 where: short stacking energy: -142.274 Base-Backbone interact. energy: 3.186 local terms energy: -128.544864 where: bonds (distance) C4'-P energy: -21.083 bonds (distance) P-C4' energy: -16.531 flat angles C4'-P-C4' energy: -31.737 flat angles P-C4'-P energy: -18.065 tors. eta vs tors. theta energy: -41.128 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: 10, replica: 8 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -479.045777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.045777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.476777 (E_RNA) where: Base-Base interactions energy: -351.662 where: short stacking energy: -127.981 Base-Backbone interact. energy: -0.476 local terms energy: -127.338820 where: bonds (distance) C4'-P energy: -22.046 bonds (distance) P-C4' energy: -23.838 flat angles C4'-P-C4' energy: -27.195 flat angles P-C4'-P energy: -14.001 tors. eta vs tors. theta energy: -40.259 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: 9 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -604.443171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.443171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.006420 (E_RNA) where: Base-Base interactions energy: -437.561 where: short stacking energy: -168.524 Base-Backbone interact. energy: -0.239 local terms energy: -167.206236 where: bonds (distance) C4'-P energy: -30.061 bonds (distance) P-C4' energy: -27.335 flat angles C4'-P-C4' energy: -32.617 flat angles P-C4'-P energy: -24.638 tors. eta vs tors. theta energy: -52.555 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: 2, replica: 7 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -593.363638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.363638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.636997 (E_RNA) where: Base-Base interactions energy: -432.702 where: short stacking energy: -170.937 Base-Backbone interact. energy: -0.001 local terms energy: -161.025929 where: bonds (distance) C4'-P energy: -24.818 bonds (distance) P-C4' energy: -29.230 flat angles C4'-P-C4' energy: -36.371 flat angles P-C4'-P energy: -22.782 tors. eta vs tors. theta energy: -47.825 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -597.421224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.421224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.499850 (E_RNA) where: Base-Base interactions energy: -432.840 where: short stacking energy: -162.757 Base-Backbone interact. energy: -0.404 local terms energy: -164.256058 where: bonds (distance) C4'-P energy: -27.982 bonds (distance) P-C4' energy: -27.353 flat angles C4'-P-C4' energy: -33.997 flat angles P-C4'-P energy: -26.881 tors. eta vs tors. theta energy: -48.044 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -587.691966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.691966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.017389 (E_RNA) where: Base-Base interactions energy: -425.078 where: short stacking energy: -166.235 Base-Backbone interact. energy: -0.001 local terms energy: -162.938336 where: bonds (distance) C4'-P energy: -27.064 bonds (distance) P-C4' energy: -28.103 flat angles C4'-P-C4' energy: -32.398 flat angles P-C4'-P energy: -27.386 tors. eta vs tors. theta energy: -47.987 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -577.396021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.396021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.895257 (E_RNA) where: Base-Base interactions energy: -419.788 where: short stacking energy: -160.384 Base-Backbone interact. energy: -0.001 local terms energy: -158.106321 where: bonds (distance) C4'-P energy: -25.037 bonds (distance) P-C4' energy: -22.992 flat angles C4'-P-C4' energy: -33.861 flat angles P-C4'-P energy: -28.335 tors. eta vs tors. theta energy: -47.881 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: 5 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -560.041577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.041577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.221087 (E_RNA) where: Base-Base interactions energy: -423.800 where: short stacking energy: -165.292 Base-Backbone interact. energy: -0.059 local terms energy: -137.114947 where: bonds (distance) C4'-P energy: -21.314 bonds (distance) P-C4' energy: -26.233 flat angles C4'-P-C4' energy: -29.389 flat angles P-C4'-P energy: -13.816 tors. eta vs tors. theta energy: -46.363 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.753 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -561.202839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.202839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.685299 (E_RNA) where: Base-Base interactions energy: -415.353 where: short stacking energy: -154.242 Base-Backbone interact. energy: 0.011 local terms energy: -146.343034 where: bonds (distance) C4'-P energy: -22.108 bonds (distance) P-C4' energy: -25.649 flat angles C4'-P-C4' energy: -28.317 flat angles P-C4'-P energy: -22.113 tors. eta vs tors. theta energy: -48.157 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: 8, replica: 3 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -506.094337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.094337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.411704 (E_RNA) where: Base-Base interactions energy: -372.792 where: short stacking energy: -141.004 Base-Backbone interact. energy: 1.556 local terms energy: -136.175643 where: bonds (distance) C4'-P energy: -22.331 bonds (distance) P-C4' energy: -22.307 flat angles C4'-P-C4' energy: -31.219 flat angles P-C4'-P energy: -19.619 tors. eta vs tors. theta energy: -40.699 Dist. restrs. and SS energy: 1.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -513.961801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.961801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.980620 (E_RNA) where: Base-Base interactions energy: -377.120 where: short stacking energy: -138.501 Base-Backbone interact. energy: 1.110 local terms energy: -139.134840 where: bonds (distance) C4'-P energy: -17.846 bonds (distance) P-C4' energy: -26.055 flat angles C4'-P-C4' energy: -32.175 flat angles P-C4'-P energy: -20.664 tors. eta vs tors. theta energy: -42.395 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -499.030128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.030128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.482051 (E_RNA) where: Base-Base interactions energy: -378.192 where: short stacking energy: -133.090 Base-Backbone interact. energy: -0.697 local terms energy: -120.593845 where: bonds (distance) C4'-P energy: -14.717 bonds (distance) P-C4' energy: -21.133 flat angles C4'-P-C4' energy: -20.246 flat angles P-C4'-P energy: -24.816 tors. eta vs tors. theta energy: -39.682 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -614.426540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.426540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.668771 (E_RNA) where: Base-Base interactions energy: -442.017 where: short stacking energy: -170.928 Base-Backbone interact. energy: -0.126 local terms energy: -172.525597 where: bonds (distance) C4'-P energy: -32.914 bonds (distance) P-C4' energy: -31.912 flat angles C4'-P-C4' energy: -35.024 flat angles P-C4'-P energy: -23.013 tors. eta vs tors. theta energy: -49.663 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: 10 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -604.597768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.597768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.974618 (E_RNA) where: Base-Base interactions energy: -438.308 where: short stacking energy: -171.306 Base-Backbone interact. energy: -0.001 local terms energy: -166.665378 where: bonds (distance) C4'-P energy: -28.734 bonds (distance) P-C4' energy: -29.622 flat angles C4'-P-C4' energy: -30.843 flat angles P-C4'-P energy: -26.927 tors. eta vs tors. theta energy: -50.539 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: 3, replica: 7 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -591.638820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.638820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.018873 (E_RNA) where: Base-Base interactions energy: -431.489 where: short stacking energy: -169.316 Base-Backbone interact. energy: -0.281 local terms energy: -160.248844 where: bonds (distance) C4'-P energy: -26.591 bonds (distance) P-C4' energy: -29.809 flat angles C4'-P-C4' energy: -30.181 flat angles P-C4'-P energy: -24.072 tors. eta vs tors. theta energy: -49.595 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: 4, replica: 1 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -590.435734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.435734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.541954 (E_RNA) where: Base-Base interactions energy: -435.298 where: short stacking energy: -160.514 Base-Backbone interact. energy: -0.001 local terms energy: -155.243166 where: bonds (distance) C4'-P energy: -19.646 bonds (distance) P-C4' energy: -32.301 flat angles C4'-P-C4' energy: -29.617 flat angles P-C4'-P energy: -22.678 tors. eta vs tors. theta energy: -51.002 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -581.282230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.282230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.902121 (E_RNA) where: Base-Base interactions energy: -430.332 where: short stacking energy: -170.384 Base-Backbone interact. energy: -0.528 local terms energy: -151.042108 where: bonds (distance) C4'-P energy: -18.423 bonds (distance) P-C4' energy: -28.452 flat angles C4'-P-C4' energy: -32.193 flat angles P-C4'-P energy: -23.325 tors. eta vs tors. theta energy: -48.649 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: 6, replica: 6 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -565.884971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.884971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.147795 (E_RNA) where: Base-Base interactions energy: -420.137 where: short stacking energy: -164.769 Base-Backbone interact. energy: 0.434 local terms energy: -146.444824 where: bonds (distance) C4'-P energy: -21.219 bonds (distance) P-C4' energy: -18.861 flat angles C4'-P-C4' energy: -33.404 flat angles P-C4'-P energy: -24.940 tors. eta vs tors. theta energy: -48.021 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: 5 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -557.796840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.796840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.015497 (E_RNA) where: Base-Base interactions energy: -412.154 where: short stacking energy: -157.951 Base-Backbone interact. energy: -0.001 local terms energy: -146.541588 where: bonds (distance) C4'-P energy: -25.068 bonds (distance) P-C4' energy: -22.139 flat angles C4'-P-C4' energy: -28.510 flat angles P-C4'-P energy: -20.468 tors. eta vs tors. theta energy: -50.356 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.681 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -513.215925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.215925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.340454 (E_RNA) where: Base-Base interactions energy: -384.539 where: short stacking energy: -147.776 Base-Backbone interact. energy: 3.139 local terms energy: -132.940963 where: bonds (distance) C4'-P energy: -18.985 bonds (distance) P-C4' energy: -25.915 flat angles C4'-P-C4' energy: -28.953 flat angles P-C4'-P energy: -16.843 tors. eta vs tors. theta energy: -42.246 Dist. restrs. and SS energy: 1.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -496.366581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.366581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.647485 (E_RNA) where: Base-Base interactions energy: -372.331 where: short stacking energy: -131.117 Base-Backbone interact. energy: 2.422 local terms energy: -126.739364 where: bonds (distance) C4'-P energy: -16.410 bonds (distance) P-C4' energy: -24.620 flat angles C4'-P-C4' energy: -30.872 flat angles P-C4'-P energy: -16.886 tors. eta vs tors. theta energy: -37.952 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: 8 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -501.653740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.653740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.287464 (E_RNA) where: Base-Base interactions energy: -379.621 where: short stacking energy: -144.825 Base-Backbone interact. energy: 1.636 local terms energy: -124.302587 where: bonds (distance) C4'-P energy: -21.502 bonds (distance) P-C4' energy: -26.780 flat angles C4'-P-C4' energy: -25.718 flat angles P-C4'-P energy: -10.949 tors. eta vs tors. theta energy: -39.355 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: 10 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -613.323682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.323682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.358036 (E_RNA) where: Base-Base interactions energy: -444.591 where: short stacking energy: -170.529 Base-Backbone interact. energy: -0.001 local terms energy: -168.766158 where: bonds (distance) C4'-P energy: -29.049 bonds (distance) P-C4' energy: -34.285 flat angles C4'-P-C4' energy: -30.253 flat angles P-C4'-P energy: -24.634 tors. eta vs tors. theta energy: -50.545 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: 9 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -595.597745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.597745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.883392 (E_RNA) where: Base-Base interactions energy: -432.769 where: short stacking energy: -162.809 Base-Backbone interact. energy: -0.122 local terms energy: -162.992580 where: bonds (distance) C4'-P energy: -24.057 bonds (distance) P-C4' energy: -27.205 flat angles C4'-P-C4' energy: -34.324 flat angles P-C4'-P energy: -26.612 tors. eta vs tors. theta energy: -50.795 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -590.515093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.515093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.659018 (E_RNA) where: Base-Base interactions energy: -442.240 where: short stacking energy: -171.074 Base-Backbone interact. energy: -0.263 local terms energy: -148.155791 where: bonds (distance) C4'-P energy: -25.645 bonds (distance) P-C4' energy: -22.231 flat angles C4'-P-C4' energy: -28.811 flat angles P-C4'-P energy: -23.222 tors. eta vs tors. theta energy: -48.246 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: 1 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -575.104637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.104637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.208745 (E_RNA) where: Base-Base interactions energy: -433.400 where: short stacking energy: -169.089 Base-Backbone interact. energy: -0.088 local terms energy: -145.055909 where: bonds (distance) C4'-P energy: -20.607 bonds (distance) P-C4' energy: -24.149 flat angles C4'-P-C4' energy: -32.742 flat angles P-C4'-P energy: -16.976 tors. eta vs tors. theta energy: -50.582 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.334 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -585.910876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.910876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.147744 (E_RNA) where: Base-Base interactions energy: -423.484 where: short stacking energy: -166.050 Base-Backbone interact. energy: -0.000 local terms energy: -162.663084 where: bonds (distance) C4'-P energy: -24.157 bonds (distance) P-C4' energy: -28.980 flat angles C4'-P-C4' energy: -32.848 flat angles P-C4'-P energy: -25.699 tors. eta vs tors. theta energy: -50.978 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: 6 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -577.778465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.778465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.120447 (E_RNA) where: Base-Base interactions energy: -421.270 where: short stacking energy: -159.255 Base-Backbone interact. energy: -0.007 local terms energy: -156.843323 where: bonds (distance) C4'-P energy: -24.337 bonds (distance) P-C4' energy: -26.581 flat angles C4'-P-C4' energy: -32.189 flat angles P-C4'-P energy: -24.312 tors. eta vs tors. theta energy: -49.425 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -556.651724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.651724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.081541 (E_RNA) where: Base-Base interactions energy: -423.865 where: short stacking energy: -163.723 Base-Backbone interact. energy: -0.001 local terms energy: -133.215525 where: bonds (distance) C4'-P energy: -12.954 bonds (distance) P-C4' energy: -27.648 flat angles C4'-P-C4' energy: -24.894 flat angles P-C4'-P energy: -19.232 tors. eta vs tors. theta energy: -48.488 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: 2 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -515.683679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.683679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.348173 (E_RNA) where: Base-Base interactions energy: -387.007 where: short stacking energy: -143.215 Base-Backbone interact. energy: -0.330 local terms energy: -129.135376 where: bonds (distance) C4'-P energy: -24.903 bonds (distance) P-C4' energy: -21.855 flat angles C4'-P-C4' energy: -22.543 flat angles P-C4'-P energy: -19.448 tors. eta vs tors. theta energy: -40.386 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -495.016205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.016205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.688347 (E_RNA) where: Base-Base interactions energy: -369.412 where: short stacking energy: -138.434 Base-Backbone interact. energy: 0.995 local terms energy: -127.271197 where: bonds (distance) C4'-P energy: -26.507 bonds (distance) P-C4' energy: -22.363 flat angles C4'-P-C4' energy: -27.494 flat angles P-C4'-P energy: -15.388 tors. eta vs tors. theta energy: -35.519 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: 8 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -505.691729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.691729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.069387 (E_RNA) where: Base-Base interactions energy: -370.600 where: short stacking energy: -131.895 Base-Backbone interact. energy: -0.596 local terms energy: -135.873634 where: bonds (distance) C4'-P energy: -26.628 bonds (distance) P-C4' energy: -29.072 flat angles C4'-P-C4' energy: -26.223 flat angles P-C4'-P energy: -15.560 tors. eta vs tors. theta energy: -38.390 Dist. restrs. and SS energy: 1.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -607.470615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.470615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.488234 (E_RNA) where: Base-Base interactions energy: -442.593 where: short stacking energy: -170.558 Base-Backbone interact. energy: -0.002 local terms energy: -164.893392 where: bonds (distance) C4'-P energy: -27.642 bonds (distance) P-C4' energy: -29.351 flat angles C4'-P-C4' energy: -31.376 flat angles P-C4'-P energy: -24.528 tors. eta vs tors. theta energy: -51.996 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: 443 Temperature: 0.950000 Total energy: -587.131979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.131979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.590488 (E_RNA) where: Base-Base interactions energy: -427.671 where: short stacking energy: -164.943 Base-Backbone interact. energy: -0.212 local terms energy: -159.707619 where: bonds (distance) C4'-P energy: -27.661 bonds (distance) P-C4' energy: -26.942 flat angles C4'-P-C4' energy: -31.894 flat angles P-C4'-P energy: -22.575 tors. eta vs tors. theta energy: -50.635 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: 9 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -594.699492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.699492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.209484 (E_RNA) where: Base-Base interactions energy: -443.431 where: short stacking energy: -171.699 Base-Backbone interact. energy: -1.103 local terms energy: -150.675712 where: bonds (distance) C4'-P energy: -27.391 bonds (distance) P-C4' energy: -18.782 flat angles C4'-P-C4' energy: -31.900 flat angles P-C4'-P energy: -24.550 tors. eta vs tors. theta energy: -48.053 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: 4 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -594.076852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.076852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.290050 (E_RNA) where: Base-Base interactions energy: -440.084 where: short stacking energy: -172.627 Base-Backbone interact. energy: -0.012 local terms energy: -154.194267 where: bonds (distance) C4'-P energy: -21.980 bonds (distance) P-C4' energy: -25.302 flat angles C4'-P-C4' energy: -33.183 flat angles P-C4'-P energy: -23.935 tors. eta vs tors. theta energy: -49.795 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: 1 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -583.619841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.619841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.778576 (E_RNA) where: Base-Base interactions energy: -426.438 where: short stacking energy: -160.592 Base-Backbone interact. energy: -0.586 local terms energy: -156.754274 where: bonds (distance) C4'-P energy: -25.595 bonds (distance) P-C4' energy: -29.247 flat angles C4'-P-C4' energy: -30.739 flat angles P-C4'-P energy: -22.357 tors. eta vs tors. theta energy: -48.817 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: 6 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -570.824261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.824261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.215447 (E_RNA) where: Base-Base interactions energy: -418.176 where: short stacking energy: -161.092 Base-Backbone interact. energy: -0.046 local terms energy: -152.993531 where: bonds (distance) C4'-P energy: -27.949 bonds (distance) P-C4' energy: -25.459 flat angles C4'-P-C4' energy: -31.406 flat angles P-C4'-P energy: -20.293 tors. eta vs tors. theta energy: -47.887 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: 5 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -568.872475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.872475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.314329 (E_RNA) where: Base-Base interactions energy: -412.220 where: short stacking energy: -156.361 Base-Backbone interact. energy: -0.001 local terms energy: -157.093204 where: bonds (distance) C4'-P energy: -28.773 bonds (distance) P-C4' energy: -30.270 flat angles C4'-P-C4' energy: -28.267 flat angles P-C4'-P energy: -20.755 tors. eta vs tors. theta energy: -49.028 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -498.955354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.955354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.492630 (E_RNA) where: Base-Base interactions energy: -362.813 where: short stacking energy: -134.631 Base-Backbone interact. energy: 3.557 local terms energy: -140.236383 where: bonds (distance) C4'-P energy: -19.719 bonds (distance) P-C4' energy: -26.088 flat angles C4'-P-C4' energy: -30.017 flat angles P-C4'-P energy: -23.814 tors. eta vs tors. theta energy: -40.598 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -509.116984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.116984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.764383 (E_RNA) where: Base-Base interactions energy: -384.460 where: short stacking energy: -144.270 Base-Backbone interact. energy: 1.971 local terms energy: -129.277192 where: bonds (distance) C4'-P energy: -19.178 bonds (distance) P-C4' energy: -26.786 flat angles C4'-P-C4' energy: -21.994 flat angles P-C4'-P energy: -20.512 tors. eta vs tors. theta energy: -40.807 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.002 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -491.734701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.734701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.202585 (E_RNA) where: Base-Base interactions energy: -375.378 where: short stacking energy: -137.638 Base-Backbone interact. energy: -0.445 local terms energy: -117.380084 where: bonds (distance) C4'-P energy: -18.032 bonds (distance) P-C4' energy: -20.416 flat angles C4'-P-C4' energy: -21.376 flat angles P-C4'-P energy: -19.702 tors. eta vs tors. theta energy: -37.854 Dist. restrs. and SS energy: 1.468 (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: 7 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -606.400654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.400654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.572030 (E_RNA) where: Base-Base interactions energy: -440.654 where: short stacking energy: -171.214 Base-Backbone interact. energy: -0.045 local terms energy: -166.034541 where: bonds (distance) C4'-P energy: -28.035 bonds (distance) P-C4' energy: -31.841 flat angles C4'-P-C4' energy: -31.694 flat angles P-C4'-P energy: -24.611 tors. eta vs tors. theta energy: -49.854 Dist. restrs. and SS energy: 0.171 (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: 10 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -600.742312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.742312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.836748 (E_RNA) where: Base-Base interactions energy: -441.903 where: short stacking energy: -171.013 Base-Backbone interact. energy: -0.048 local terms energy: -158.885901 where: bonds (distance) C4'-P energy: -23.502 bonds (distance) P-C4' energy: -29.178 flat angles C4'-P-C4' energy: -30.401 flat angles P-C4'-P energy: -23.426 tors. eta vs tors. theta energy: -52.378 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -599.283650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.283650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.342013 (E_RNA) where: Base-Base interactions energy: -436.988 where: short stacking energy: -170.984 Base-Backbone interact. energy: -0.002 local terms energy: -162.351801 where: bonds (distance) C4'-P energy: -29.252 bonds (distance) P-C4' energy: -26.773 flat angles C4'-P-C4' energy: -31.709 flat angles P-C4'-P energy: -25.792 tors. eta vs tors. theta energy: -48.825 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: 444 Temperature: 1.050000 Total energy: -587.736546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.736546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.917294 (E_RNA) where: Base-Base interactions energy: -427.060 where: short stacking energy: -166.778 Base-Backbone interact. energy: -0.170 local terms energy: -160.688062 where: bonds (distance) C4'-P energy: -29.210 bonds (distance) P-C4' energy: -25.650 flat angles C4'-P-C4' energy: -33.481 flat angles P-C4'-P energy: -21.266 tors. eta vs tors. theta energy: -51.081 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: 6 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -582.536579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.536579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.287754 (E_RNA) where: Base-Base interactions energy: -428.869 where: short stacking energy: -163.437 Base-Backbone interact. energy: -0.041 local terms energy: -154.376979 where: bonds (distance) C4'-P energy: -29.348 bonds (distance) P-C4' energy: -25.754 flat angles C4'-P-C4' energy: -31.011 flat angles P-C4'-P energy: -18.755 tors. eta vs tors. theta energy: -49.509 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -573.678129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.678129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.789867 (E_RNA) where: Base-Base interactions energy: -421.531 where: short stacking energy: -162.994 Base-Backbone interact. energy: -0.042 local terms energy: -152.217343 where: bonds (distance) C4'-P energy: -24.360 bonds (distance) P-C4' energy: -28.684 flat angles C4'-P-C4' energy: -28.558 flat angles P-C4'-P energy: -22.073 tors. eta vs tors. theta energy: -48.542 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: 3 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -509.505855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.505855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.015459 (E_RNA) where: Base-Base interactions energy: -385.032 where: short stacking energy: -144.191 Base-Backbone interact. energy: -0.047 local terms energy: -124.936761 where: bonds (distance) C4'-P energy: -16.020 bonds (distance) P-C4' energy: -24.426 flat angles C4'-P-C4' energy: -26.919 flat angles P-C4'-P energy: -22.123 tors. eta vs tors. theta energy: -35.450 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -559.911320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.911320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.137782 (E_RNA) where: Base-Base interactions energy: -411.794 where: short stacking energy: -148.285 Base-Backbone interact. energy: -0.014 local terms energy: -148.330224 where: bonds (distance) C4'-P energy: -23.555 bonds (distance) P-C4' energy: -31.175 flat angles C4'-P-C4' energy: -28.660 flat angles P-C4'-P energy: -18.810 tors. eta vs tors. theta energy: -46.131 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -522.621420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.621420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.675571 (E_RNA) where: Base-Base interactions energy: -392.514 where: short stacking energy: -146.102 Base-Backbone interact. energy: 0.193 local terms energy: -131.355114 where: bonds (distance) C4'-P energy: -25.886 bonds (distance) P-C4' energy: -23.662 flat angles C4'-P-C4' energy: -23.292 flat angles P-C4'-P energy: -19.098 tors. eta vs tors. theta energy: -39.416 Dist. restrs. and SS energy: 1.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -490.545576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.545576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.394962 (E_RNA) where: Base-Base interactions energy: -386.615 where: short stacking energy: -144.495 Base-Backbone interact. energy: 2.103 local terms energy: -107.997511 where: bonds (distance) C4'-P energy: -19.748 bonds (distance) P-C4' energy: -17.714 flat angles C4'-P-C4' energy: -19.090 flat angles P-C4'-P energy: -14.497 tors. eta vs tors. theta energy: -36.948 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.115 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -603.555122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.555122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.676587 (E_RNA) where: Base-Base interactions energy: -445.169 where: short stacking energy: -174.575 Base-Backbone interact. energy: -0.001 local terms energy: -158.506472 where: bonds (distance) C4'-P energy: -21.604 bonds (distance) P-C4' energy: -29.369 flat angles C4'-P-C4' energy: -32.812 flat angles P-C4'-P energy: -26.026 tors. eta vs tors. theta energy: -48.696 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: 445 Temperature: 0.950000 Total energy: -600.636526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.636526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.864625 (E_RNA) where: Base-Base interactions energy: -429.630 where: short stacking energy: -169.049 Base-Backbone interact. energy: -0.165 local terms energy: -171.069347 where: bonds (distance) C4'-P energy: -32.835 bonds (distance) P-C4' energy: -34.377 flat angles C4'-P-C4' energy: -33.477 flat angles P-C4'-P energy: -21.170 tors. eta vs tors. theta energy: -49.210 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: 10 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -597.547526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.547526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.679125 (E_RNA) where: Base-Base interactions energy: -439.120 where: short stacking energy: -173.911 Base-Backbone interact. energy: -0.575 local terms energy: -157.983640 where: bonds (distance) C4'-P energy: -25.735 bonds (distance) P-C4' energy: -23.655 flat angles C4'-P-C4' energy: -32.650 flat angles P-C4'-P energy: -25.831 tors. eta vs tors. theta energy: -50.112 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: 6 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -593.667224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.667224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.741281 (E_RNA) where: Base-Base interactions energy: -431.737 where: short stacking energy: -168.239 Base-Backbone interact. energy: -0.000 local terms energy: -162.004144 where: bonds (distance) C4'-P energy: -29.518 bonds (distance) P-C4' energy: -26.151 flat angles C4'-P-C4' energy: -31.615 flat angles P-C4'-P energy: -24.639 tors. eta vs tors. theta energy: -50.080 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: 5, replica: 9 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -581.954569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.954569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.133843 (E_RNA) where: Base-Base interactions energy: -426.234 where: short stacking energy: -158.735 Base-Backbone interact. energy: -0.047 local terms energy: -155.853049 where: bonds (distance) C4'-P energy: -25.225 bonds (distance) P-C4' energy: -26.634 flat angles C4'-P-C4' energy: -29.909 flat angles P-C4'-P energy: -24.240 tors. eta vs tors. theta energy: -49.846 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -588.729710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.729710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.812995 (E_RNA) where: Base-Base interactions energy: -434.094 where: short stacking energy: -165.201 Base-Backbone interact. energy: -0.227 local terms energy: -154.492927 where: bonds (distance) C4'-P energy: -26.889 bonds (distance) P-C4' energy: -26.185 flat angles C4'-P-C4' energy: -27.098 flat angles P-C4'-P energy: -23.570 tors. eta vs tors. theta energy: -50.751 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: 7, replica: 3 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -486.330625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.330625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.542120 (E_RNA) where: Base-Base interactions energy: -356.596 where: short stacking energy: -136.362 Base-Backbone interact. energy: -1.364 local terms energy: -133.408144 where: bonds (distance) C4'-P energy: -23.072 bonds (distance) P-C4' energy: -21.165 flat angles C4'-P-C4' energy: -28.030 flat angles P-C4'-P energy: -21.564 tors. eta vs tors. theta energy: -39.576 Dist. restrs. and SS energy: 4.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.826 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -563.767552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.767552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.484936 (E_RNA) where: Base-Base interactions energy: -422.659 where: short stacking energy: -166.928 Base-Backbone interact. energy: -0.050 local terms energy: -141.775871 where: bonds (distance) C4'-P energy: -21.146 bonds (distance) P-C4' energy: -21.844 flat angles C4'-P-C4' energy: -30.572 flat angles P-C4'-P energy: -19.898 tors. eta vs tors. theta energy: -48.316 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: 8 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -508.782228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.782228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.718849 (E_RNA) where: Base-Base interactions energy: -386.351 where: short stacking energy: -139.454 Base-Backbone interact. energy: 1.919 local terms energy: -125.286770 where: bonds (distance) C4'-P energy: -21.181 bonds (distance) P-C4' energy: -21.707 flat angles C4'-P-C4' energy: -22.109 flat angles P-C4'-P energy: -21.782 tors. eta vs tors. theta energy: -38.508 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: 10, replica: 2 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -506.756795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.756795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.708232 (E_RNA) where: Base-Base interactions energy: -391.847 where: short stacking energy: -148.045 Base-Backbone interact. energy: -0.146 local terms energy: -115.714955 where: bonds (distance) C4'-P energy: -9.332 bonds (distance) P-C4' energy: -24.464 flat angles C4'-P-C4' energy: -25.059 flat angles P-C4'-P energy: -16.490 tors. eta vs tors. theta energy: -40.369 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: 1, replica: 4 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -605.075406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.075406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.306866 (E_RNA) where: Base-Base interactions energy: -438.156 where: short stacking energy: -166.564 Base-Backbone interact. energy: -0.002 local terms energy: -167.148879 where: bonds (distance) C4'-P energy: -26.830 bonds (distance) P-C4' energy: -25.089 flat angles C4'-P-C4' energy: -35.137 flat angles P-C4'-P energy: -28.763 tors. eta vs tors. theta energy: -51.330 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: 7 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -601.957872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.957872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.204302 (E_RNA) where: Base-Base interactions energy: -437.656 where: short stacking energy: -168.353 Base-Backbone interact. energy: -0.160 local terms energy: -164.821844 where: bonds (distance) C4'-P energy: -30.116 bonds (distance) P-C4' energy: -29.061 flat angles C4'-P-C4' energy: -32.183 flat angles P-C4'-P energy: -22.970 tors. eta vs tors. theta energy: -50.493 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.434 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -598.192376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.192376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.429608 (E_RNA) where: Base-Base interactions energy: -435.276 where: short stacking energy: -166.723 Base-Backbone interact. energy: -0.000 local terms energy: -163.153738 where: bonds (distance) C4'-P energy: -23.461 bonds (distance) P-C4' energy: -29.667 flat angles C4'-P-C4' energy: -33.771 flat angles P-C4'-P energy: -25.365 tors. eta vs tors. theta energy: -50.890 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -591.582227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.582227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.786754 (E_RNA) where: Base-Base interactions energy: -432.211 where: short stacking energy: -166.494 Base-Backbone interact. energy: -0.001 local terms energy: -159.574192 where: bonds (distance) C4'-P energy: -22.916 bonds (distance) P-C4' energy: -25.881 flat angles C4'-P-C4' energy: -30.955 flat angles P-C4'-P energy: -28.262 tors. eta vs tors. theta energy: -51.560 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: 5, replica: 1 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -573.707754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.707754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.781678 (E_RNA) where: Base-Base interactions energy: -425.003 where: short stacking energy: -161.978 Base-Backbone interact. energy: -0.002 local terms energy: -148.776396 where: bonds (distance) C4'-P energy: -26.351 bonds (distance) P-C4' energy: -21.641 flat angles C4'-P-C4' energy: -29.663 flat angles P-C4'-P energy: -20.146 tors. eta vs tors. theta energy: -50.975 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -565.407485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.407485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.822314 (E_RNA) where: Base-Base interactions energy: -413.178 where: short stacking energy: -159.267 Base-Backbone interact. energy: -0.043 local terms energy: -153.367296 where: bonds (distance) C4'-P energy: -20.095 bonds (distance) P-C4' energy: -28.863 flat angles C4'-P-C4' energy: -31.185 flat angles P-C4'-P energy: -24.920 tors. eta vs tors. theta energy: -48.305 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.766 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -578.918300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.918300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.371769 (E_RNA) where: Base-Base interactions energy: -420.202 where: short stacking energy: -163.370 Base-Backbone interact. energy: -0.004 local terms energy: -159.165429 where: bonds (distance) C4'-P energy: -28.664 bonds (distance) P-C4' energy: -27.362 flat angles C4'-P-C4' energy: -30.061 flat angles P-C4'-P energy: -22.564 tors. eta vs tors. theta energy: -50.514 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -481.672771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.672771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.940333 (E_RNA) where: Base-Base interactions energy: -360.531 where: short stacking energy: -135.361 Base-Backbone interact. energy: -0.442 local terms energy: -126.133832 where: bonds (distance) C4'-P energy: -26.550 bonds (distance) P-C4' energy: -22.322 flat angles C4'-P-C4' energy: -27.198 flat angles P-C4'-P energy: -15.220 tors. eta vs tors. theta energy: -34.843 Dist. restrs. and SS energy: 4.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.167 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -528.149234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.149234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.029644 (E_RNA) where: Base-Base interactions energy: -387.941 where: short stacking energy: -144.367 Base-Backbone interact. energy: -0.986 local terms energy: -140.102715 where: bonds (distance) C4'-P energy: -25.432 bonds (distance) P-C4' energy: -25.062 flat angles C4'-P-C4' energy: -28.120 flat angles P-C4'-P energy: -21.181 tors. eta vs tors. theta energy: -40.307 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -491.510818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.510818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.209287 (E_RNA) where: Base-Base interactions energy: -368.793 where: short stacking energy: -133.644 Base-Backbone interact. energy: -0.406 local terms energy: -123.009636 where: bonds (distance) C4'-P energy: -20.161 bonds (distance) P-C4' energy: -22.389 flat angles C4'-P-C4' energy: -26.866 flat angles P-C4'-P energy: -14.452 tors. eta vs tors. theta energy: -39.141 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: 1, replica: 4 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -600.964097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.964097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.726333 (E_RNA) where: Base-Base interactions energy: -439.608 where: short stacking energy: -174.656 Base-Backbone interact. energy: -0.044 local terms energy: -162.074128 where: bonds (distance) C4'-P energy: -28.599 bonds (distance) P-C4' energy: -27.239 flat angles C4'-P-C4' energy: -33.889 flat angles P-C4'-P energy: -25.395 tors. eta vs tors. theta energy: -46.952 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -596.093184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.093184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.428448 (E_RNA) where: Base-Base interactions energy: -433.592 where: short stacking energy: -170.241 Base-Backbone interact. energy: -0.003 local terms energy: -162.833215 where: bonds (distance) C4'-P energy: -24.003 bonds (distance) P-C4' energy: -30.142 flat angles C4'-P-C4' energy: -30.645 flat angles P-C4'-P energy: -27.674 tors. eta vs tors. theta energy: -50.369 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -590.926116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.926116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.481782 (E_RNA) where: Base-Base interactions energy: -432.346 where: short stacking energy: -163.393 Base-Backbone interact. energy: -0.003 local terms energy: -159.132133 where: bonds (distance) C4'-P energy: -27.075 bonds (distance) P-C4' energy: -31.263 flat angles C4'-P-C4' energy: -29.204 flat angles P-C4'-P energy: -21.274 tors. eta vs tors. theta energy: -50.316 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: 4, replica: 1 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -594.728220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.728220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.066218 (E_RNA) where: Base-Base interactions energy: -430.630 where: short stacking energy: -163.791 Base-Backbone interact. energy: -0.001 local terms energy: -164.435635 where: bonds (distance) C4'-P energy: -27.966 bonds (distance) P-C4' energy: -28.255 flat angles C4'-P-C4' energy: -32.727 flat angles P-C4'-P energy: -26.319 tors. eta vs tors. theta energy: -49.169 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -585.617492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.617492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.846000 (E_RNA) where: Base-Base interactions energy: -424.016 where: short stacking energy: -165.194 Base-Backbone interact. energy: -0.292 local terms energy: -161.538637 where: bonds (distance) C4'-P energy: -28.386 bonds (distance) P-C4' energy: -30.300 flat angles C4'-P-C4' energy: -32.163 flat angles P-C4'-P energy: -21.288 tors. eta vs tors. theta energy: -49.401 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: 9 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -573.246343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.246343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.830021 (E_RNA) where: Base-Base interactions energy: -427.586 where: short stacking energy: -163.487 Base-Backbone interact. energy: -0.001 local terms energy: -146.242686 where: bonds (distance) C4'-P energy: -24.585 bonds (distance) P-C4' energy: -25.559 flat angles C4'-P-C4' energy: -28.900 flat angles P-C4'-P energy: -19.379 tors. eta vs tors. theta energy: -47.819 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -565.089601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.089601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.450356 (E_RNA) where: Base-Base interactions energy: -413.384 where: short stacking energy: -155.304 Base-Backbone interact. energy: -0.241 local terms energy: -151.825491 where: bonds (distance) C4'-P energy: -24.876 bonds (distance) P-C4' energy: -23.631 flat angles C4'-P-C4' energy: -32.298 flat angles P-C4'-P energy: -23.873 tors. eta vs tors. theta energy: -47.147 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -530.424127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.424127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.673275 (E_RNA) where: Base-Base interactions energy: -392.581 where: short stacking energy: -147.404 Base-Backbone interact. energy: -0.649 local terms energy: -138.442490 where: bonds (distance) C4'-P energy: -28.209 bonds (distance) P-C4' energy: -23.660 flat angles C4'-P-C4' energy: -25.441 flat angles P-C4'-P energy: -22.182 tors. eta vs tors. theta energy: -38.950 Dist. restrs. and SS energy: 1.249 (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: 3 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -479.980775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.980775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.263636 (E_RNA) where: Base-Base interactions energy: -360.939 where: short stacking energy: -132.560 Base-Backbone interact. energy: -2.165 local terms energy: -120.697865 where: bonds (distance) C4'-P energy: -18.528 bonds (distance) P-C4' energy: -20.764 flat angles C4'-P-C4' energy: -27.459 flat angles P-C4'-P energy: -16.427 tors. eta vs tors. theta energy: -37.520 Dist. restrs. and SS energy: 3.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.539 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -527.689862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.689862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.713208 (E_RNA) where: Base-Base interactions energy: -397.727 where: short stacking energy: -149.259 Base-Backbone interact. energy: -0.399 local terms energy: -130.833303 where: bonds (distance) C4'-P energy: -21.446 bonds (distance) P-C4' energy: -26.472 flat angles C4'-P-C4' energy: -27.568 flat angles P-C4'-P energy: -14.275 tors. eta vs tors. theta energy: -41.072 Dist. restrs. and SS energy: 1.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -601.674451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.674451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.903897 (E_RNA) where: Base-Base interactions energy: -441.321 where: short stacking energy: -171.608 Base-Backbone interact. energy: -0.002 local terms energy: -160.580744 where: bonds (distance) C4'-P energy: -23.621 bonds (distance) P-C4' energy: -26.954 flat angles C4'-P-C4' energy: -33.097 flat angles P-C4'-P energy: -25.965 tors. eta vs tors. theta energy: -50.944 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: 6 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -600.840955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.840955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.482303 (E_RNA) where: Base-Base interactions energy: -443.095 where: short stacking energy: -170.325 Base-Backbone interact. energy: -0.280 local terms energy: -158.107374 where: bonds (distance) C4'-P energy: -28.080 bonds (distance) P-C4' energy: -24.603 flat angles C4'-P-C4' energy: -31.534 flat angles P-C4'-P energy: -25.293 tors. eta vs tors. theta energy: -48.598 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: 3, replica: 1 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -591.615781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.615781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.017297 (E_RNA) where: Base-Base interactions energy: -428.039 where: short stacking energy: -165.850 Base-Backbone interact. energy: -0.041 local terms energy: -163.936884 where: bonds (distance) C4'-P energy: -28.020 bonds (distance) P-C4' energy: -29.534 flat angles C4'-P-C4' energy: -31.963 flat angles P-C4'-P energy: -24.063 tors. eta vs tors. theta energy: -50.356 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -584.236867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.236867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.464789 (E_RNA) where: Base-Base interactions energy: -425.190 where: short stacking energy: -164.829 Base-Backbone interact. energy: -0.001 local terms energy: -160.820935 where: bonds (distance) C4'-P energy: -26.965 bonds (distance) P-C4' energy: -29.424 flat angles C4'-P-C4' energy: -28.398 flat angles P-C4'-P energy: -25.511 tors. eta vs tors. theta energy: -50.523 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.547 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -582.385292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.385292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.023901 (E_RNA) where: Base-Base interactions energy: -421.593 where: short stacking energy: -165.384 Base-Backbone interact. energy: -0.294 local terms energy: -161.136548 where: bonds (distance) C4'-P energy: -30.802 bonds (distance) P-C4' energy: -26.542 flat angles C4'-P-C4' energy: -35.301 flat angles P-C4'-P energy: -19.567 tors. eta vs tors. theta energy: -48.924 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -574.247958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.247958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.676769 (E_RNA) where: Base-Base interactions energy: -419.195 where: short stacking energy: -163.126 Base-Backbone interact. energy: -0.049 local terms energy: -155.433466 where: bonds (distance) C4'-P energy: -22.388 bonds (distance) P-C4' energy: -27.760 flat angles C4'-P-C4' energy: -32.364 flat angles P-C4'-P energy: -25.171 tors. eta vs tors. theta energy: -47.751 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: 7, replica: 5 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -566.702825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.702825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.256305 (E_RNA) where: Base-Base interactions energy: -420.955 where: short stacking energy: -161.402 Base-Backbone interact. energy: 0.563 local terms energy: -146.863815 where: bonds (distance) C4'-P energy: -18.489 bonds (distance) P-C4' energy: -28.887 flat angles C4'-P-C4' energy: -32.395 flat angles P-C4'-P energy: -17.995 tors. eta vs tors. theta energy: -49.098 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: 8, replica: 8 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -514.264331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.264331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.156197 (E_RNA) where: Base-Base interactions energy: -394.118 where: short stacking energy: -149.204 Base-Backbone interact. energy: 1.585 local terms energy: -122.623444 where: bonds (distance) C4'-P energy: -19.442 bonds (distance) P-C4' energy: -25.468 flat angles C4'-P-C4' energy: -24.040 flat angles P-C4'-P energy: -15.824 tors. eta vs tors. theta energy: -37.848 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -518.370385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.370385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.674076 (E_RNA) where: Base-Base interactions energy: -387.701 where: short stacking energy: -148.593 Base-Backbone interact. energy: -0.252 local terms energy: -131.721018 where: bonds (distance) C4'-P energy: -22.686 bonds (distance) P-C4' energy: -23.903 flat angles C4'-P-C4' energy: -22.199 flat angles P-C4'-P energy: -20.511 tors. eta vs tors. theta energy: -42.423 Dist. restrs. and SS energy: 1.304 (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: 3 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -473.006538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.006538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.758135 (E_RNA) where: Base-Base interactions energy: -346.995 where: short stacking energy: -122.440 Base-Backbone interact. energy: -0.156 local terms energy: -127.607540 where: bonds (distance) C4'-P energy: -25.604 bonds (distance) P-C4' energy: -26.699 flat angles C4'-P-C4' energy: -27.695 flat angles P-C4'-P energy: -12.666 tors. eta vs tors. theta energy: -34.943 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: 4 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -607.395353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.395353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.693250 (E_RNA) where: Base-Base interactions energy: -436.558 where: short stacking energy: -170.274 Base-Backbone interact. energy: -0.001 local terms energy: -171.134368 where: bonds (distance) C4'-P energy: -26.195 bonds (distance) P-C4' energy: -32.877 flat angles C4'-P-C4' energy: -36.605 flat angles P-C4'-P energy: -27.040 tors. eta vs tors. theta energy: -48.418 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: 1 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -601.126748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.126748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.567254 (E_RNA) where: Base-Base interactions energy: -445.621 where: short stacking energy: -173.182 Base-Backbone interact. energy: -0.001 local terms energy: -155.944526 where: bonds (distance) C4'-P energy: -26.616 bonds (distance) P-C4' energy: -26.020 flat angles C4'-P-C4' energy: -31.895 flat angles P-C4'-P energy: -21.729 tors. eta vs tors. theta energy: -49.685 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -587.920100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.920100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.519551 (E_RNA) where: Base-Base interactions energy: -427.221 where: short stacking energy: -162.700 Base-Backbone interact. energy: -0.041 local terms energy: -161.257838 where: bonds (distance) C4'-P energy: -27.493 bonds (distance) P-C4' energy: -34.699 flat angles C4'-P-C4' energy: -29.175 flat angles P-C4'-P energy: -20.813 tors. eta vs tors. theta energy: -49.078 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: 4, replica: 10 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -588.512438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.512438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.016668 (E_RNA) where: Base-Base interactions energy: -431.121 where: short stacking energy: -168.468 Base-Backbone interact. energy: -0.001 local terms energy: -157.894586 where: bonds (distance) C4'-P energy: -23.532 bonds (distance) P-C4' energy: -27.990 flat angles C4'-P-C4' energy: -33.421 flat angles P-C4'-P energy: -23.069 tors. eta vs tors. theta energy: -49.882 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: 7 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -573.085164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.085164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.609129 (E_RNA) where: Base-Base interactions energy: -430.040 where: short stacking energy: -163.973 Base-Backbone interact. energy: -0.001 local terms energy: -144.387128 where: bonds (distance) C4'-P energy: -20.966 bonds (distance) P-C4' energy: -19.679 flat angles C4'-P-C4' energy: -32.372 flat angles P-C4'-P energy: -22.713 tors. eta vs tors. theta energy: -48.656 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.819 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -570.496876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.496876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.651547 (E_RNA) where: Base-Base interactions energy: -423.179 where: short stacking energy: -168.179 Base-Backbone interact. energy: -0.002 local terms energy: -147.470512 where: bonds (distance) C4'-P energy: -23.782 bonds (distance) P-C4' energy: -24.446 flat angles C4'-P-C4' energy: -29.891 flat angles P-C4'-P energy: -19.319 tors. eta vs tors. theta energy: -50.032 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -570.096974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.096974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.968214 (E_RNA) where: Base-Base interactions energy: -413.428 where: short stacking energy: -158.165 Base-Backbone interact. energy: -0.790 local terms energy: -158.437287 where: bonds (distance) C4'-P energy: -26.285 bonds (distance) P-C4' energy: -28.974 flat angles C4'-P-C4' energy: -33.004 flat angles P-C4'-P energy: -18.429 tors. eta vs tors. theta energy: -51.745 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.687 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -525.658569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.658569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.104162 (E_RNA) where: Base-Base interactions energy: -401.973 where: short stacking energy: -148.252 Base-Backbone interact. energy: -0.283 local terms energy: -123.848058 where: bonds (distance) C4'-P energy: -18.967 bonds (distance) P-C4' energy: -16.486 flat angles C4'-P-C4' energy: -24.969 flat angles P-C4'-P energy: -24.852 tors. eta vs tors. theta energy: -38.575 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -512.999877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.999877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.868824 (E_RNA) where: Base-Base interactions energy: -395.960 where: short stacking energy: -142.314 Base-Backbone interact. energy: 3.983 local terms energy: -121.892416 where: bonds (distance) C4'-P energy: -18.796 bonds (distance) P-C4' energy: -19.710 flat angles C4'-P-C4' energy: -23.867 flat angles P-C4'-P energy: -21.212 tors. eta vs tors. theta energy: -38.306 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: 10, replica: 3 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -466.333986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.333986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.817248 (E_RNA) where: Base-Base interactions energy: -350.271 where: short stacking energy: -127.398 Base-Backbone interact. energy: 2.271 local terms energy: -121.816655 where: bonds (distance) C4'-P energy: -24.236 bonds (distance) P-C4' energy: -13.191 flat angles C4'-P-C4' energy: -28.764 flat angles P-C4'-P energy: -15.367 tors. eta vs tors. theta energy: -40.259 Dist. restrs. and SS energy: 3.483 (S_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: -604.406544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.406544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.791076 (E_RNA) where: Base-Base interactions energy: -442.832 where: short stacking energy: -175.534 Base-Backbone interact. energy: -0.002 local terms energy: -161.957276 where: bonds (distance) C4'-P energy: -21.926 bonds (distance) P-C4' energy: -28.005 flat angles C4'-P-C4' energy: -35.212 flat angles P-C4'-P energy: -25.240 tors. eta vs tors. theta energy: -51.574 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -597.072542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.072542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.188368 (E_RNA) where: Base-Base interactions energy: -439.084 where: short stacking energy: -165.856 Base-Backbone interact. energy: -0.000 local terms energy: -160.400841 where: bonds (distance) C4'-P energy: -21.852 bonds (distance) P-C4' energy: -29.780 flat angles C4'-P-C4' energy: -34.325 flat angles P-C4'-P energy: -22.891 tors. eta vs tors. theta energy: -51.553 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.297 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -596.725573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.725573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.934348 (E_RNA) where: Base-Base interactions energy: -430.542 where: short stacking energy: -166.326 Base-Backbone interact. energy: -0.000 local terms energy: -166.391535 where: bonds (distance) C4'-P energy: -28.630 bonds (distance) P-C4' energy: -26.688 flat angles C4'-P-C4' energy: -36.442 flat angles P-C4'-P energy: -24.278 tors. eta vs tors. theta energy: -50.352 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: 10 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -586.640016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.640016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.154183 (E_RNA) where: Base-Base interactions energy: -428.956 where: short stacking energy: -169.502 Base-Backbone interact. energy: -0.293 local terms energy: -157.904942 where: bonds (distance) C4'-P energy: -23.778 bonds (distance) P-C4' energy: -30.949 flat angles C4'-P-C4' energy: -30.884 flat angles P-C4'-P energy: -23.356 tors. eta vs tors. theta energy: -48.937 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: 5 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -577.127257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.127257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.217260 (E_RNA) where: Base-Base interactions energy: -428.037 where: short stacking energy: -164.268 Base-Backbone interact. energy: -0.364 local terms energy: -148.816298 where: bonds (distance) C4'-P energy: -19.697 bonds (distance) P-C4' energy: -22.582 flat angles C4'-P-C4' energy: -34.423 flat angles P-C4'-P energy: -22.585 tors. eta vs tors. theta energy: -49.529 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -566.289224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.289224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.596322 (E_RNA) where: Base-Base interactions energy: -426.527 where: short stacking energy: -161.687 Base-Backbone interact. energy: -0.004 local terms energy: -144.581626 where: bonds (distance) C4'-P energy: -18.869 bonds (distance) P-C4' energy: -32.866 flat angles C4'-P-C4' energy: -28.756 flat angles P-C4'-P energy: -18.901 tors. eta vs tors. theta energy: -45.189 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.516 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -559.457672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.457672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.256259 (E_RNA) where: Base-Base interactions energy: -419.910 where: short stacking energy: -165.948 Base-Backbone interact. energy: -0.008 local terms energy: -140.337509 where: bonds (distance) C4'-P energy: -18.194 bonds (distance) P-C4' energy: -21.235 flat angles C4'-P-C4' energy: -29.798 flat angles P-C4'-P energy: -22.764 tors. eta vs tors. theta energy: -48.346 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: 8, replica: 2 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -532.249109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.249109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.662522 (E_RNA) where: Base-Base interactions energy: -392.135 where: short stacking energy: -148.692 Base-Backbone interact. energy: 0.015 local terms energy: -141.004205 where: bonds (distance) C4'-P energy: -21.098 bonds (distance) P-C4' energy: -24.986 flat angles C4'-P-C4' energy: -32.083 flat angles P-C4'-P energy: -22.399 tors. eta vs tors. theta energy: -40.438 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.461 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -509.225969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.225969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.435066 (E_RNA) where: Base-Base interactions energy: -384.571 where: short stacking energy: -143.240 Base-Backbone interact. energy: 1.623 local terms energy: -127.486755 where: bonds (distance) C4'-P energy: -22.181 bonds (distance) P-C4' energy: -21.107 flat angles C4'-P-C4' energy: -30.672 flat angles P-C4'-P energy: -15.588 tors. eta vs tors. theta energy: -37.939 Dist. restrs. and SS energy: 1.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -465.298419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.298419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.922245 (E_RNA) where: Base-Base interactions energy: -350.683 where: short stacking energy: -129.011 Base-Backbone interact. energy: -0.062 local terms energy: -119.296764 where: bonds (distance) C4'-P energy: -15.911 bonds (distance) P-C4' energy: -20.774 flat angles C4'-P-C4' energy: -25.650 flat angles P-C4'-P energy: -21.878 tors. eta vs tors. theta energy: -35.084 Dist. restrs. and SS energy: 4.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -611.231694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.231694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.392769 (E_RNA) where: Base-Base interactions energy: -441.519 where: short stacking energy: -170.766 Base-Backbone interact. energy: -0.002 local terms energy: -169.871302 where: bonds (distance) C4'-P energy: -27.668 bonds (distance) P-C4' energy: -29.919 flat angles C4'-P-C4' energy: -33.800 flat angles P-C4'-P energy: -26.231 tors. eta vs tors. theta energy: -52.253 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -599.150746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.150746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.199473 (E_RNA) where: Base-Base interactions energy: -442.558 where: short stacking energy: -169.780 Base-Backbone interact. energy: -0.001 local terms energy: -156.640180 where: bonds (distance) C4'-P energy: -23.171 bonds (distance) P-C4' energy: -26.495 flat angles C4'-P-C4' energy: -33.606 flat angles P-C4'-P energy: -24.945 tors. eta vs tors. theta energy: -48.423 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -590.955487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.955487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.358073 (E_RNA) where: Base-Base interactions energy: -436.432 where: short stacking energy: -172.568 Base-Backbone interact. energy: -0.008 local terms energy: -154.918376 where: bonds (distance) C4'-P energy: -26.670 bonds (distance) P-C4' energy: -25.693 flat angles C4'-P-C4' energy: -32.007 flat angles P-C4'-P energy: -20.572 tors. eta vs tors. theta energy: -49.977 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: 5 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -587.755325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.755325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.256571 (E_RNA) where: Base-Base interactions energy: -425.409 where: short stacking energy: -164.230 Base-Backbone interact. energy: -0.002 local terms energy: -162.845490 where: bonds (distance) C4'-P energy: -32.260 bonds (distance) P-C4' energy: -25.709 flat angles C4'-P-C4' energy: -32.037 flat angles P-C4'-P energy: -21.512 tors. eta vs tors. theta energy: -51.327 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: 10 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -578.694137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.694137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.261721 (E_RNA) where: Base-Base interactions energy: -430.167 where: short stacking energy: -171.239 Base-Backbone interact. energy: -0.000 local terms energy: -149.094671 where: bonds (distance) C4'-P energy: -21.660 bonds (distance) P-C4' energy: -26.871 flat angles C4'-P-C4' energy: -29.656 flat angles P-C4'-P energy: -22.672 tors. eta vs tors. theta energy: -48.236 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: 9 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -567.092424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.092424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.458873 (E_RNA) where: Base-Base interactions energy: -415.366 where: short stacking energy: -157.857 Base-Backbone interact. energy: -0.006 local terms energy: -152.086634 where: bonds (distance) C4'-P energy: -28.260 bonds (distance) P-C4' energy: -23.141 flat angles C4'-P-C4' energy: -29.531 flat angles P-C4'-P energy: -23.978 tors. eta vs tors. theta energy: -47.177 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -562.984458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.984458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.568899 (E_RNA) where: Base-Base interactions energy: -421.266 where: short stacking energy: -167.469 Base-Backbone interact. energy: -0.002 local terms energy: -142.349771 where: bonds (distance) C4'-P energy: -22.718 bonds (distance) P-C4' energy: -17.286 flat angles C4'-P-C4' energy: -29.779 flat angles P-C4'-P energy: -22.380 tors. eta vs tors. theta energy: -50.187 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -518.763977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.763977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.063399 (E_RNA) where: Base-Base interactions energy: -386.980 where: short stacking energy: -151.695 Base-Backbone interact. energy: 0.178 local terms energy: -133.261234 where: bonds (distance) C4'-P energy: -17.180 bonds (distance) P-C4' energy: -24.836 flat angles C4'-P-C4' energy: -28.340 flat angles P-C4'-P energy: -20.221 tors. eta vs tors. theta energy: -42.684 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: 9, replica: 2 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -536.173054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.173054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.517799 (E_RNA) where: Base-Base interactions energy: -403.494 where: short stacking energy: -153.643 Base-Backbone interact. energy: -0.094 local terms energy: -134.024650 where: bonds (distance) C4'-P energy: -24.309 bonds (distance) P-C4' energy: -23.652 flat angles C4'-P-C4' energy: -26.983 flat angles P-C4'-P energy: -17.472 tors. eta vs tors. theta energy: -41.609 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.095 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -481.398145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.398145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.811611 (E_RNA) where: Base-Base interactions energy: -360.064 where: short stacking energy: -135.671 Base-Backbone interact. energy: 4.610 local terms energy: -127.357436 where: bonds (distance) C4'-P energy: -23.937 bonds (distance) P-C4' energy: -25.619 flat angles C4'-P-C4' energy: -25.180 flat angles P-C4'-P energy: -14.243 tors. eta vs tors. theta energy: -38.379 Dist. restrs. and SS energy: 1.413 (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: 6 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -609.415984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.415984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.691087 (E_RNA) where: Base-Base interactions energy: -447.911 where: short stacking energy: -172.143 Base-Backbone interact. energy: -0.001 local terms energy: -161.779169 where: bonds (distance) C4'-P energy: -20.738 bonds (distance) P-C4' energy: -31.258 flat angles C4'-P-C4' energy: -35.587 flat angles P-C4'-P energy: -25.646 tors. eta vs tors. theta energy: -48.551 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -602.860508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.860508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.228197 (E_RNA) where: Base-Base interactions energy: -439.965 where: short stacking energy: -170.721 Base-Backbone interact. energy: -0.001 local terms energy: -163.262720 where: bonds (distance) C4'-P energy: -27.787 bonds (distance) P-C4' energy: -24.358 flat angles C4'-P-C4' energy: -34.794 flat angles P-C4'-P energy: -26.208 tors. eta vs tors. theta energy: -50.115 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -580.561696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.561696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.880295 (E_RNA) where: Base-Base interactions energy: -430.731 where: short stacking energy: -167.291 Base-Backbone interact. energy: -0.267 local terms energy: -149.881538 where: bonds (distance) C4'-P energy: -26.913 bonds (distance) P-C4' energy: -25.955 flat angles C4'-P-C4' energy: -31.376 flat angles P-C4'-P energy: -20.230 tors. eta vs tors. theta energy: -45.408 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -592.470299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.470299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.812070 (E_RNA) where: Base-Base interactions energy: -431.247 where: short stacking energy: -170.133 Base-Backbone interact. energy: -0.009 local terms energy: -161.556088 where: bonds (distance) C4'-P energy: -26.753 bonds (distance) P-C4' energy: -28.720 flat angles C4'-P-C4' energy: -31.563 flat angles P-C4'-P energy: -24.205 tors. eta vs tors. theta energy: -50.315 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: 10 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -587.340748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.340748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.897725 (E_RNA) where: Base-Base interactions energy: -428.582 where: short stacking energy: -169.028 Base-Backbone interact. energy: -0.166 local terms energy: -159.149768 where: bonds (distance) C4'-P energy: -22.167 bonds (distance) P-C4' energy: -29.769 flat angles C4'-P-C4' energy: -33.517 flat angles P-C4'-P energy: -23.429 tors. eta vs tors. theta energy: -50.267 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: 6, replica: 9 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -569.690972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.690972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.815432 (E_RNA) where: Base-Base interactions energy: -414.230 where: short stacking energy: -157.622 Base-Backbone interact. energy: -0.001 local terms energy: -155.584465 where: bonds (distance) C4'-P energy: -26.352 bonds (distance) P-C4' energy: -23.017 flat angles C4'-P-C4' energy: -32.148 flat angles P-C4'-P energy: -25.983 tors. eta vs tors. theta energy: -48.085 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: 7, replica: 7 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -568.671526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.671526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.905248 (E_RNA) where: Base-Base interactions energy: -422.966 where: short stacking energy: -161.040 Base-Backbone interact. energy: -0.000 local terms energy: -145.938927 where: bonds (distance) C4'-P energy: -22.561 bonds (distance) P-C4' energy: -22.487 flat angles C4'-P-C4' energy: -32.711 flat angles P-C4'-P energy: -19.788 tors. eta vs tors. theta energy: -48.393 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: 8 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -519.968402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.968402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.939251 (E_RNA) where: Base-Base interactions energy: -389.876 where: short stacking energy: -145.472 Base-Backbone interact. energy: -0.220 local terms energy: -130.842872 where: bonds (distance) C4'-P energy: -25.570 bonds (distance) P-C4' energy: -22.655 flat angles C4'-P-C4' energy: -26.155 flat angles P-C4'-P energy: -17.991 tors. eta vs tors. theta energy: -38.473 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -519.747356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.747356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.659294 (E_RNA) where: Base-Base interactions energy: -399.144 where: short stacking energy: -144.840 Base-Backbone interact. energy: -0.673 local terms energy: -120.842576 where: bonds (distance) C4'-P energy: -23.583 bonds (distance) P-C4' energy: -10.178 flat angles C4'-P-C4' energy: -26.415 flat angles P-C4'-P energy: -20.517 tors. eta vs tors. theta energy: -40.149 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: 10, replica: 3 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -490.448510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.448510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.165086 (E_RNA) where: Base-Base interactions energy: -364.598 where: short stacking energy: -133.553 Base-Backbone interact. energy: -0.060 local terms energy: -127.507483 where: bonds (distance) C4'-P energy: -23.738 bonds (distance) P-C4' energy: -20.773 flat angles C4'-P-C4' energy: -23.964 flat angles P-C4'-P energy: -20.857 tors. eta vs tors. theta energy: -38.176 Dist. restrs. and SS energy: 1.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -606.774415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.774415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.998417 (E_RNA) where: Base-Base interactions energy: -441.149 where: short stacking energy: -172.611 Base-Backbone interact. energy: -0.000 local terms energy: -165.849325 where: bonds (distance) C4'-P energy: -28.243 bonds (distance) P-C4' energy: -33.095 flat angles C4'-P-C4' energy: -31.755 flat angles P-C4'-P energy: -23.867 tors. eta vs tors. theta energy: -48.891 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: 1 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -608.673199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.673199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.814968 (E_RNA) where: Base-Base interactions energy: -438.324 where: short stacking energy: -169.371 Base-Backbone interact. energy: -0.002 local terms energy: -170.489746 where: bonds (distance) C4'-P energy: -31.232 bonds (distance) P-C4' energy: -34.130 flat angles C4'-P-C4' energy: -33.928 flat angles P-C4'-P energy: -20.988 tors. eta vs tors. theta energy: -50.211 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -586.839064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.839064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.179616 (E_RNA) where: Base-Base interactions energy: -431.352 where: short stacking energy: -163.603 Base-Backbone interact. energy: -0.002 local terms energy: -156.258169 where: bonds (distance) C4'-P energy: -31.058 bonds (distance) P-C4' energy: -20.810 flat angles C4'-P-C4' energy: -31.946 flat angles P-C4'-P energy: -23.590 tors. eta vs tors. theta energy: -48.854 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.432 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -589.402844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.402844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.502207 (E_RNA) where: Base-Base interactions energy: -429.157 where: short stacking energy: -163.623 Base-Backbone interact. energy: -0.004 local terms energy: -160.340338 where: bonds (distance) C4'-P energy: -24.663 bonds (distance) P-C4' energy: -28.438 flat angles C4'-P-C4' energy: -32.683 flat angles P-C4'-P energy: -22.649 tors. eta vs tors. theta energy: -51.908 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: 4 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -584.980902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.980902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.398370 (E_RNA) where: Base-Base interactions energy: -419.748 where: short stacking energy: -166.957 Base-Backbone interact. energy: -0.280 local terms energy: -165.370842 where: bonds (distance) C4'-P energy: -30.619 bonds (distance) P-C4' energy: -27.529 flat angles C4'-P-C4' energy: -34.875 flat angles P-C4'-P energy: -21.977 tors. eta vs tors. theta energy: -50.372 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: 9 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -574.645360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.645360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.813292 (E_RNA) where: Base-Base interactions energy: -420.947 where: short stacking energy: -161.084 Base-Backbone interact. energy: -0.003 local terms energy: -153.863941 where: bonds (distance) C4'-P energy: -27.666 bonds (distance) P-C4' energy: -19.554 flat angles C4'-P-C4' energy: -32.763 flat angles P-C4'-P energy: -24.555 tors. eta vs tors. theta energy: -49.326 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: 7, replica: 7 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -574.201579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.201579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.367150 (E_RNA) where: Base-Base interactions energy: -426.911 where: short stacking energy: -168.096 Base-Backbone interact. energy: -0.001 local terms energy: -147.562139 where: bonds (distance) C4'-P energy: -25.937 bonds (distance) P-C4' energy: -21.636 flat angles C4'-P-C4' energy: -32.072 flat angles P-C4'-P energy: -18.563 tors. eta vs tors. theta energy: -49.355 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -534.292864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.292864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.947811 (E_RNA) where: Base-Base interactions energy: -403.396 where: short stacking energy: -150.486 Base-Backbone interact. energy: 3.992 local terms energy: -135.544073 where: bonds (distance) C4'-P energy: -14.766 bonds (distance) P-C4' energy: -27.540 flat angles C4'-P-C4' energy: -32.014 flat angles P-C4'-P energy: -20.260 tors. eta vs tors. theta energy: -40.963 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: 8 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -509.734791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.734791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.950060 (E_RNA) where: Base-Base interactions energy: -386.681 where: short stacking energy: -141.158 Base-Backbone interact. energy: -0.630 local terms energy: -122.639127 where: bonds (distance) C4'-P energy: -25.962 bonds (distance) P-C4' energy: -13.500 flat angles C4'-P-C4' energy: -24.602 flat angles P-C4'-P energy: -16.617 tors. eta vs tors. theta energy: -41.957 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -494.553678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.553678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.521901 (E_RNA) where: Base-Base interactions energy: -367.716 where: short stacking energy: -136.201 Base-Backbone interact. energy: -0.283 local terms energy: -130.522715 where: bonds (distance) C4'-P energy: -25.055 bonds (distance) P-C4' energy: -20.995 flat angles C4'-P-C4' energy: -22.515 flat angles P-C4'-P energy: -21.829 tors. eta vs tors. theta energy: -40.129 Dist. restrs. and SS energy: 3.968 (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: 1 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -604.247610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.247610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.381135 (E_RNA) where: Base-Base interactions energy: -438.460 where: short stacking energy: -170.607 Base-Backbone interact. energy: -0.000 local terms energy: -165.920355 where: bonds (distance) C4'-P energy: -24.468 bonds (distance) P-C4' energy: -30.281 flat angles C4'-P-C4' energy: -34.539 flat angles P-C4'-P energy: -25.648 tors. eta vs tors. theta energy: -50.984 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: 6 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -597.538733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.538733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.073005 (E_RNA) where: Base-Base interactions energy: -436.159 where: short stacking energy: -165.381 Base-Backbone interact. energy: -0.199 local terms energy: -161.714901 where: bonds (distance) C4'-P energy: -26.178 bonds (distance) P-C4' energy: -30.519 flat angles C4'-P-C4' energy: -30.210 flat angles P-C4'-P energy: -24.827 tors. eta vs tors. theta energy: -49.981 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: 3, replica: 10 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -602.820283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.820283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.413871 (E_RNA) where: Base-Base interactions energy: -440.887 where: short stacking energy: -174.329 Base-Backbone interact. energy: -0.001 local terms energy: -162.526225 where: bonds (distance) C4'-P energy: -27.451 bonds (distance) P-C4' energy: -25.105 flat angles C4'-P-C4' energy: -33.816 flat angles P-C4'-P energy: -26.954 tors. eta vs tors. theta energy: -49.200 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: 4, replica: 5 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -590.977361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.977361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.324934 (E_RNA) where: Base-Base interactions energy: -438.059 where: short stacking energy: -171.790 Base-Backbone interact. energy: -0.003 local terms energy: -153.263245 where: bonds (distance) C4'-P energy: -22.567 bonds (distance) P-C4' energy: -29.781 flat angles C4'-P-C4' energy: -27.121 flat angles P-C4'-P energy: -26.131 tors. eta vs tors. theta energy: -47.664 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: 9 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -585.775354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.775354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.346965 (E_RNA) where: Base-Base interactions energy: -419.763 where: short stacking energy: -167.251 Base-Backbone interact. energy: -0.256 local terms energy: -166.328828 where: bonds (distance) C4'-P energy: -22.567 bonds (distance) P-C4' energy: -31.897 flat angles C4'-P-C4' energy: -35.587 flat angles P-C4'-P energy: -25.971 tors. eta vs tors. theta energy: -50.307 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: 4 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -571.404459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.404459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.803349 (E_RNA) where: Base-Base interactions energy: -420.287 where: short stacking energy: -161.654 Base-Backbone interact. energy: -0.007 local terms energy: -151.509333 where: bonds (distance) C4'-P energy: -23.865 bonds (distance) P-C4' energy: -24.132 flat angles C4'-P-C4' energy: -28.204 flat angles P-C4'-P energy: -25.144 tors. eta vs tors. theta energy: -50.164 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -566.322757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.322757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.682598 (E_RNA) where: Base-Base interactions energy: -425.146 where: short stacking energy: -157.162 Base-Backbone interact. energy: -0.123 local terms energy: -141.413439 where: bonds (distance) C4'-P energy: -17.429 bonds (distance) P-C4' energy: -25.942 flat angles C4'-P-C4' energy: -28.975 flat angles P-C4'-P energy: -22.113 tors. eta vs tors. theta energy: -46.954 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: 2 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -534.288498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.288498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.602682 (E_RNA) where: Base-Base interactions energy: -402.140 where: short stacking energy: -149.999 Base-Backbone interact. energy: -0.201 local terms energy: -132.262252 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -21.674 flat angles C4'-P-C4' energy: -29.695 flat angles P-C4'-P energy: -19.204 tors. eta vs tors. theta energy: -40.314 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: 9, replica: 3 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -502.736418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.736418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.064591 (E_RNA) where: Base-Base interactions energy: -373.043 where: short stacking energy: -132.491 Base-Backbone interact. energy: 1.644 local terms energy: -135.664918 where: bonds (distance) C4'-P energy: -27.478 bonds (distance) P-C4' energy: -27.808 flat angles C4'-P-C4' energy: -25.633 flat angles P-C4'-P energy: -14.090 tors. eta vs tors. theta energy: -40.656 Dist. restrs. and SS energy: 4.328 (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: 8 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -506.996591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.996591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.901668 (E_RNA) where: Base-Base interactions energy: -390.219 where: short stacking energy: -138.853 Base-Backbone interact. energy: 1.758 local terms energy: -119.440986 where: bonds (distance) C4'-P energy: -20.416 bonds (distance) P-C4' energy: -13.299 flat angles C4'-P-C4' energy: -26.893 flat angles P-C4'-P energy: -18.998 tors. eta vs tors. theta energy: -39.835 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: 1 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -595.661373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.661373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.874350 (E_RNA) where: Base-Base interactions energy: -435.714 where: short stacking energy: -171.475 Base-Backbone interact. energy: -0.002 local terms energy: -160.159032 where: bonds (distance) C4'-P energy: -30.611 bonds (distance) P-C4' energy: -29.463 flat angles C4'-P-C4' energy: -31.971 flat angles P-C4'-P energy: -19.569 tors. eta vs tors. theta energy: -48.545 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: 6 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -605.957852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.957852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.132829 (E_RNA) where: Base-Base interactions energy: -442.351 where: short stacking energy: -172.204 Base-Backbone interact. energy: -0.041 local terms energy: -163.740054 where: bonds (distance) C4'-P energy: -26.723 bonds (distance) P-C4' energy: -27.460 flat angles C4'-P-C4' energy: -34.410 flat angles P-C4'-P energy: -24.940 tors. eta vs tors. theta energy: -50.207 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: 10 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -596.236052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.236052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.268614 (E_RNA) where: Base-Base interactions energy: -434.519 where: short stacking energy: -168.294 Base-Backbone interact. energy: -0.001 local terms energy: -161.748568 where: bonds (distance) C4'-P energy: -27.788 bonds (distance) P-C4' energy: -27.584 flat angles C4'-P-C4' energy: -31.606 flat angles P-C4'-P energy: -24.148 tors. eta vs tors. theta energy: -50.623 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: 4, replica: 9 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -586.450233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.450233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.706596 (E_RNA) where: Base-Base interactions energy: -438.060 where: short stacking energy: -169.487 Base-Backbone interact. energy: -0.200 local terms energy: -151.384721 where: bonds (distance) C4'-P energy: -21.970 bonds (distance) P-C4' energy: -28.844 flat angles C4'-P-C4' energy: -28.803 flat angles P-C4'-P energy: -22.126 tors. eta vs tors. theta energy: -49.642 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.938 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -576.676899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.676899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.332999 (E_RNA) where: Base-Base interactions energy: -430.443 where: short stacking energy: -172.893 Base-Backbone interact. energy: -0.006 local terms energy: -147.618960 where: bonds (distance) C4'-P energy: -27.419 bonds (distance) P-C4' energy: -18.317 flat angles C4'-P-C4' energy: -32.244 flat angles P-C4'-P energy: -20.506 tors. eta vs tors. theta energy: -49.133 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.734 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -571.860209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.860209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.990719 (E_RNA) where: Base-Base interactions energy: -415.167 where: short stacking energy: -159.699 Base-Backbone interact. energy: -0.001 local terms energy: -156.823173 where: bonds (distance) C4'-P energy: -25.890 bonds (distance) P-C4' energy: -29.705 flat angles C4'-P-C4' energy: -32.611 flat angles P-C4'-P energy: -21.561 tors. eta vs tors. theta energy: -47.056 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -571.786946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.786946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.016246 (E_RNA) where: Base-Base interactions energy: -417.769 where: short stacking energy: -154.345 Base-Backbone interact. energy: -0.001 local terms energy: -156.104533 where: bonds (distance) C4'-P energy: -24.902 bonds (distance) P-C4' energy: -23.010 flat angles C4'-P-C4' energy: -33.164 flat angles P-C4'-P energy: -23.625 tors. eta vs tors. theta energy: -51.404 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.858 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -524.379717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.379717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.551935 (E_RNA) where: Base-Base interactions energy: -378.159 where: short stacking energy: -140.517 Base-Backbone interact. energy: 2.701 local terms energy: -150.093863 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -29.754 flat angles C4'-P-C4' energy: -33.386 flat angles P-C4'-P energy: -20.177 tors. eta vs tors. theta energy: -42.186 Dist. restrs. and SS energy: 1.172 (S_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: 455 Temperature: 1.300000 Total energy: -498.641456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.641456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.269858 (E_RNA) where: Base-Base interactions energy: -371.442 where: short stacking energy: -138.761 Base-Backbone interact. energy: -0.158 local terms energy: -129.670040 where: bonds (distance) C4'-P energy: -23.037 bonds (distance) P-C4' energy: -22.947 flat angles C4'-P-C4' energy: -27.934 flat angles P-C4'-P energy: -17.342 tors. eta vs tors. theta energy: -38.409 Dist. restrs. and SS energy: 2.628 (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: 8 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -506.941674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.941674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.799449 (E_RNA) where: Base-Base interactions energy: -379.863 where: short stacking energy: -141.599 Base-Backbone interact. energy: 0.973 local terms energy: -128.909176 where: bonds (distance) C4'-P energy: -23.259 bonds (distance) P-C4' energy: -23.368 flat angles C4'-P-C4' energy: -24.008 flat angles P-C4'-P energy: -15.778 tors. eta vs tors. theta energy: -42.496 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -608.858181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.858181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.102022 (E_RNA) where: Base-Base interactions energy: -444.413 where: short stacking energy: -174.380 Base-Backbone interact. energy: -0.003 local terms energy: -164.685806 where: bonds (distance) C4'-P energy: -24.985 bonds (distance) P-C4' energy: -30.918 flat angles C4'-P-C4' energy: -35.230 flat angles P-C4'-P energy: -23.587 tors. eta vs tors. theta energy: -49.966 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -595.142685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.142685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.513275 (E_RNA) where: Base-Base interactions energy: -439.172 where: short stacking energy: -169.779 Base-Backbone interact. energy: -0.002 local terms energy: -156.438777 where: bonds (distance) C4'-P energy: -19.480 bonds (distance) P-C4' energy: -32.701 flat angles C4'-P-C4' energy: -29.862 flat angles P-C4'-P energy: -24.043 tors. eta vs tors. theta energy: -50.354 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -581.701507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.701507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.904384 (E_RNA) where: Base-Base interactions energy: -429.950 where: short stacking energy: -155.829 Base-Backbone interact. energy: -0.044 local terms energy: -153.840622 where: bonds (distance) C4'-P energy: -25.758 bonds (distance) P-C4' energy: -27.804 flat angles C4'-P-C4' energy: -32.509 flat angles P-C4'-P energy: -23.317 tors. eta vs tors. theta energy: -44.453 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.930 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -582.609971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.609971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.300901 (E_RNA) where: Base-Base interactions energy: -427.251 where: short stacking energy: -159.528 Base-Backbone interact. energy: -0.123 local terms energy: -155.927332 where: bonds (distance) C4'-P energy: -29.149 bonds (distance) P-C4' energy: -29.149 flat angles C4'-P-C4' energy: -30.859 flat angles P-C4'-P energy: -18.711 tors. eta vs tors. theta energy: -48.060 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: 5, replica: 5 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -571.450891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.450891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.154418 (E_RNA) where: Base-Base interactions energy: -421.087 where: short stacking energy: -163.577 Base-Backbone interact. energy: -0.022 local terms energy: -151.790319 where: bonds (distance) C4'-P energy: -27.091 bonds (distance) P-C4' energy: -25.178 flat angles C4'-P-C4' energy: -29.412 flat angles P-C4'-P energy: -21.272 tors. eta vs tors. theta energy: -48.838 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.744 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -571.901504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.901504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.079867 (E_RNA) where: Base-Base interactions energy: -420.351 where: short stacking energy: -161.362 Base-Backbone interact. energy: -0.001 local terms energy: -151.727437 where: bonds (distance) C4'-P energy: -26.355 bonds (distance) P-C4' energy: -25.014 flat angles C4'-P-C4' energy: -28.556 flat angles P-C4'-P energy: -23.766 tors. eta vs tors. theta energy: -48.036 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -558.587169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.587169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.315411 (E_RNA) where: Base-Base interactions energy: -415.224 where: short stacking energy: -160.425 Base-Backbone interact. energy: -0.001 local terms energy: -144.130631 where: bonds (distance) C4'-P energy: -24.074 bonds (distance) P-C4' energy: -21.214 flat angles C4'-P-C4' energy: -27.407 flat angles P-C4'-P energy: -23.576 tors. eta vs tors. theta energy: -47.860 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -526.829732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.829732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.089970 (E_RNA) where: Base-Base interactions energy: -392.746 where: short stacking energy: -152.028 Base-Backbone interact. energy: -0.187 local terms energy: -135.770536 where: bonds (distance) C4'-P energy: -18.692 bonds (distance) P-C4' energy: -30.695 flat angles C4'-P-C4' energy: -29.401 flat angles P-C4'-P energy: -15.264 tors. eta vs tors. theta energy: -41.720 Dist. restrs. and SS energy: 1.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.614 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -508.234099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.234099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.933155 (E_RNA) where: Base-Base interactions energy: -391.684 where: short stacking energy: -143.721 Base-Backbone interact. energy: -0.035 local terms energy: -117.214835 where: bonds (distance) C4'-P energy: -16.685 bonds (distance) P-C4' energy: -14.595 flat angles C4'-P-C4' energy: -27.999 flat angles P-C4'-P energy: -18.447 tors. eta vs tors. theta energy: -39.489 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: 3 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -481.466806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.466806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.272262 (E_RNA) where: Base-Base interactions energy: -361.207 where: short stacking energy: -134.293 Base-Backbone interact. energy: 5.356 local terms energy: -127.421899 where: bonds (distance) C4'-P energy: -21.531 bonds (distance) P-C4' energy: -26.084 flat angles C4'-P-C4' energy: -28.917 flat angles P-C4'-P energy: -17.123 tors. eta vs tors. theta energy: -33.767 Dist. restrs. and SS energy: 1.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -616.744977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.744977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.019835 (E_RNA) where: Base-Base interactions energy: -450.357 where: short stacking energy: -171.933 Base-Backbone interact. energy: -0.001 local terms energy: -166.661821 where: bonds (distance) C4'-P energy: -28.834 bonds (distance) P-C4' energy: -31.755 flat angles C4'-P-C4' energy: -32.705 flat angles P-C4'-P energy: -24.586 tors. eta vs tors. theta energy: -48.781 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -600.922084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.922084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.229549 (E_RNA) where: Base-Base interactions energy: -437.055 where: short stacking energy: -172.812 Base-Backbone interact. energy: -0.080 local terms energy: -164.094802 where: bonds (distance) C4'-P energy: -31.844 bonds (distance) P-C4' energy: -25.176 flat angles C4'-P-C4' energy: -29.197 flat angles P-C4'-P energy: -27.614 tors. eta vs tors. theta energy: -50.263 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -585.358366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.358366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.991176 (E_RNA) where: Base-Base interactions energy: -436.809 where: short stacking energy: -171.465 Base-Backbone interact. energy: -0.022 local terms energy: -149.732470 where: bonds (distance) C4'-P energy: -23.213 bonds (distance) P-C4' energy: -21.279 flat angles C4'-P-C4' energy: -32.969 flat angles P-C4'-P energy: -26.586 tors. eta vs tors. theta energy: -45.686 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.572 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -596.396002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.396002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.605872 (E_RNA) where: Base-Base interactions energy: -431.108 where: short stacking energy: -165.969 Base-Backbone interact. energy: -0.008 local terms energy: -165.489649 where: bonds (distance) C4'-P energy: -28.522 bonds (distance) P-C4' energy: -29.382 flat angles C4'-P-C4' energy: -31.830 flat angles P-C4'-P energy: -26.726 tors. eta vs tors. theta energy: -49.030 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: 5 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -570.269953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.269953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.547929 (E_RNA) where: Base-Base interactions energy: -420.003 where: short stacking energy: -160.718 Base-Backbone interact. energy: -0.032 local terms energy: -150.512829 where: bonds (distance) C4'-P energy: -27.339 bonds (distance) P-C4' energy: -24.945 flat angles C4'-P-C4' energy: -28.379 flat angles P-C4'-P energy: -21.824 tors. eta vs tors. theta energy: -48.026 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -572.689502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.689502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.064470 (E_RNA) where: Base-Base interactions energy: -425.154 where: short stacking energy: -166.116 Base-Backbone interact. energy: -0.160 local terms energy: -147.750441 where: bonds (distance) C4'-P energy: -26.151 bonds (distance) P-C4' energy: -26.463 flat angles C4'-P-C4' energy: -27.525 flat angles P-C4'-P energy: -19.577 tors. eta vs tors. theta energy: -48.035 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -566.074078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.074078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.390779 (E_RNA) where: Base-Base interactions energy: -425.438 where: short stacking energy: -162.981 Base-Backbone interact. energy: -0.001 local terms energy: -140.951468 where: bonds (distance) C4'-P energy: -23.010 bonds (distance) P-C4' energy: -25.799 flat angles C4'-P-C4' energy: -26.594 flat angles P-C4'-P energy: -20.168 tors. eta vs tors. theta energy: -45.380 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -522.989273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.989273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.541102 (E_RNA) where: Base-Base interactions energy: -388.325 where: short stacking energy: -143.039 Base-Backbone interact. energy: 3.202 local terms energy: -139.417817 where: bonds (distance) C4'-P energy: -27.707 bonds (distance) P-C4' energy: -25.068 flat angles C4'-P-C4' energy: -28.039 flat angles P-C4'-P energy: -18.261 tors. eta vs tors. theta energy: -40.344 Dist. restrs. and SS energy: 1.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -511.221065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.221065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.841803 (E_RNA) where: Base-Base interactions energy: -383.062 where: short stacking energy: -141.341 Base-Backbone interact. energy: 1.883 local terms energy: -131.400984 where: bonds (distance) C4'-P energy: -19.719 bonds (distance) P-C4' energy: -28.306 flat angles C4'-P-C4' energy: -29.016 flat angles P-C4'-P energy: -15.696 tors. eta vs tors. theta energy: -38.664 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.738 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -497.452430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.452430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.388336 (E_RNA) where: Base-Base interactions energy: -368.786 where: short stacking energy: -141.101 Base-Backbone interact. energy: 3.443 local terms energy: -133.045657 where: bonds (distance) C4'-P energy: -28.007 bonds (distance) P-C4' energy: -22.515 flat angles C4'-P-C4' energy: -25.728 flat angles P-C4'-P energy: -20.028 tors. eta vs tors. theta energy: -36.768 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -613.873722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.873722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.028348 (E_RNA) where: Base-Base interactions energy: -449.052 where: short stacking energy: -172.684 Base-Backbone interact. energy: -0.001 local terms energy: -164.975051 where: bonds (distance) C4'-P energy: -25.607 bonds (distance) P-C4' energy: -28.193 flat angles C4'-P-C4' energy: -35.963 flat angles P-C4'-P energy: -23.720 tors. eta vs tors. theta energy: -51.492 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: 6 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -601.196944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.196944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.695944 (E_RNA) where: Base-Base interactions energy: -434.744 where: short stacking energy: -165.787 Base-Backbone interact. energy: -0.005 local terms energy: -166.947013 where: bonds (distance) C4'-P energy: -28.166 bonds (distance) P-C4' energy: -32.019 flat angles C4'-P-C4' energy: -32.125 flat angles P-C4'-P energy: -25.778 tors. eta vs tors. theta energy: -48.859 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: 3, replica: 9 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -582.463274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.463274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.800788 (E_RNA) where: Base-Base interactions energy: -430.323 where: short stacking energy: -166.592 Base-Backbone interact. energy: -0.028 local terms energy: -152.908763 where: bonds (distance) C4'-P energy: -19.368 bonds (distance) P-C4' energy: -31.576 flat angles C4'-P-C4' energy: -31.156 flat angles P-C4'-P energy: -23.872 tors. eta vs tors. theta energy: -46.937 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.459 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -591.457919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.457919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.507520 (E_RNA) where: Base-Base interactions energy: -432.371 where: short stacking energy: -164.449 Base-Backbone interact. energy: -0.087 local terms energy: -159.049683 where: bonds (distance) C4'-P energy: -26.682 bonds (distance) P-C4' energy: -28.618 flat angles C4'-P-C4' energy: -31.532 flat angles P-C4'-P energy: -22.185 tors. eta vs tors. theta energy: -50.032 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -577.948231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.948231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.595791 (E_RNA) where: Base-Base interactions energy: -418.224 where: short stacking energy: -165.796 Base-Backbone interact. energy: -0.002 local terms energy: -160.369686 where: bonds (distance) C4'-P energy: -23.236 bonds (distance) P-C4' energy: -31.099 flat angles C4'-P-C4' energy: -33.896 flat angles P-C4'-P energy: -24.004 tors. eta vs tors. theta energy: -48.134 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: 6, replica: 5 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -570.661517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.661517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.222745 (E_RNA) where: Base-Base interactions energy: -419.929 where: short stacking energy: -155.108 Base-Backbone interact. energy: -0.001 local terms energy: -152.028969 where: bonds (distance) C4'-P energy: -27.311 bonds (distance) P-C4' energy: -24.540 flat angles C4'-P-C4' energy: -29.665 flat angles P-C4'-P energy: -21.692 tors. eta vs tors. theta energy: -48.820 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.737 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -565.745356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.745356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.162839 (E_RNA) where: Base-Base interactions energy: -415.575 where: short stacking energy: -162.830 Base-Backbone interact. energy: -0.001 local terms energy: -150.587129 where: bonds (distance) C4'-P energy: -29.767 bonds (distance) P-C4' energy: -26.446 flat angles C4'-P-C4' energy: -29.221 flat angles P-C4'-P energy: -18.038 tors. eta vs tors. theta energy: -47.115 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -530.230748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.230748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.126550 (E_RNA) where: Base-Base interactions energy: -395.155 where: short stacking energy: -145.121 Base-Backbone interact. energy: -0.408 local terms energy: -135.563131 where: bonds (distance) C4'-P energy: -22.997 bonds (distance) P-C4' energy: -29.392 flat angles C4'-P-C4' energy: -29.125 flat angles P-C4'-P energy: -14.579 tors. eta vs tors. theta energy: -39.471 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: 9, replica: 3 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -496.512126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.512126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.180185 (E_RNA) where: Base-Base interactions energy: -366.522 where: short stacking energy: -131.791 Base-Backbone interact. energy: -0.098 local terms energy: -132.639843 where: bonds (distance) C4'-P energy: -19.698 bonds (distance) P-C4' energy: -29.643 flat angles C4'-P-C4' energy: -27.828 flat angles P-C4'-P energy: -17.832 tors. eta vs tors. theta energy: -37.640 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.080 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -512.711339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.711339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.064122 (E_RNA) where: Base-Base interactions energy: -394.638 where: short stacking energy: -144.597 Base-Backbone interact. energy: 1.331 local terms energy: -120.757549 where: bonds (distance) C4'-P energy: -23.937 bonds (distance) P-C4' energy: -19.856 flat angles C4'-P-C4' energy: -20.610 flat angles P-C4'-P energy: -15.618 tors. eta vs tors. theta energy: -40.737 Dist. restrs. and SS energy: 1.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -601.339884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.339884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.839881 (E_RNA) where: Base-Base interactions energy: -435.768 where: short stacking energy: -166.637 Base-Backbone interact. energy: -0.011 local terms energy: -166.675273 where: bonds (distance) C4'-P energy: -26.640 bonds (distance) P-C4' energy: -29.522 flat angles C4'-P-C4' energy: -33.934 flat angles P-C4'-P energy: -25.398 tors. eta vs tors. theta energy: -51.181 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.614 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -593.714212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.714212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.789789 (E_RNA) where: Base-Base interactions energy: -440.637 where: short stacking energy: -173.084 Base-Backbone interact. energy: -0.042 local terms energy: -154.575246 where: bonds (distance) C4'-P energy: -23.168 bonds (distance) P-C4' energy: -26.929 flat angles C4'-P-C4' energy: -31.156 flat angles P-C4'-P energy: -23.950 tors. eta vs tors. theta energy: -49.372 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.465 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -596.289070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.289070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.441835 (E_RNA) where: Base-Base interactions energy: -433.285 where: short stacking energy: -165.569 Base-Backbone interact. energy: -0.001 local terms energy: -163.155346 where: bonds (distance) C4'-P energy: -25.435 bonds (distance) P-C4' energy: -31.447 flat angles C4'-P-C4' energy: -31.430 flat angles P-C4'-P energy: -25.199 tors. eta vs tors. theta energy: -49.645 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -579.787624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.787624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.341989 (E_RNA) where: Base-Base interactions energy: -422.451 where: short stacking energy: -165.003 Base-Backbone interact. energy: -0.006 local terms energy: -157.885084 where: bonds (distance) C4'-P energy: -23.008 bonds (distance) P-C4' energy: -29.045 flat angles C4'-P-C4' energy: -31.001 flat angles P-C4'-P energy: -24.029 tors. eta vs tors. theta energy: -50.802 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: 5, replica: 10 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -583.411195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.411195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.765668 (E_RNA) where: Base-Base interactions energy: -422.522 where: short stacking energy: -157.168 Base-Backbone interact. energy: -0.011 local terms energy: -161.232341 where: bonds (distance) C4'-P energy: -27.460 bonds (distance) P-C4' energy: -26.348 flat angles C4'-P-C4' energy: -29.951 flat angles P-C4'-P energy: -24.881 tors. eta vs tors. theta energy: -52.593 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: 7 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -554.112828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.112828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.362041 (E_RNA) where: Base-Base interactions energy: -419.945 where: short stacking energy: -158.429 Base-Backbone interact. energy: -0.280 local terms energy: -135.124536 where: bonds (distance) C4'-P energy: -16.068 bonds (distance) P-C4' energy: -22.527 flat angles C4'-P-C4' energy: -26.650 flat angles P-C4'-P energy: -22.849 tors. eta vs tors. theta energy: -47.030 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.987 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -561.596930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.596930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.252324 (E_RNA) where: Base-Base interactions energy: -422.794 where: short stacking energy: -164.749 Base-Backbone interact. energy: -0.239 local terms energy: -140.490888 where: bonds (distance) C4'-P energy: -21.507 bonds (distance) P-C4' energy: -15.492 flat angles C4'-P-C4' energy: -30.614 flat angles P-C4'-P energy: -24.531 tors. eta vs tors. theta energy: -48.347 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.271 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -504.290993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.290993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.677327 (E_RNA) where: Base-Base interactions energy: -373.558 where: short stacking energy: -143.628 Base-Backbone interact. energy: -0.592 local terms energy: -133.528009 where: bonds (distance) C4'-P energy: -24.180 bonds (distance) P-C4' energy: -20.504 flat angles C4'-P-C4' energy: -25.697 flat angles P-C4'-P energy: -20.667 tors. eta vs tors. theta energy: -42.481 Dist. restrs. and SS energy: 3.386 (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: 8 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -522.709576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.709576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.115795 (E_RNA) where: Base-Base interactions energy: -397.841 where: short stacking energy: -150.745 Base-Backbone interact. energy: 4.398 local terms energy: -129.673111 where: bonds (distance) C4'-P energy: -23.025 bonds (distance) P-C4' energy: -26.630 flat angles C4'-P-C4' energy: -23.400 flat angles P-C4'-P energy: -20.054 tors. eta vs tors. theta energy: -36.565 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -516.131057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.131057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.892135 (E_RNA) where: Base-Base interactions energy: -384.338 where: short stacking energy: -145.609 Base-Backbone interact. energy: 0.717 local terms energy: -133.270798 where: bonds (distance) C4'-P energy: -22.542 bonds (distance) P-C4' energy: -24.901 flat angles C4'-P-C4' energy: -27.919 flat angles P-C4'-P energy: -14.764 tors. eta vs tors. theta energy: -43.145 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: 1, replica: 9 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -601.270141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.270141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.497539 (E_RNA) where: Base-Base interactions energy: -441.112 where: short stacking energy: -170.496 Base-Backbone interact. energy: -0.002 local terms energy: -160.888026 where: bonds (distance) C4'-P energy: -26.985 bonds (distance) P-C4' energy: -30.201 flat angles C4'-P-C4' energy: -32.504 flat angles P-C4'-P energy: -21.249 tors. eta vs tors. theta energy: -49.949 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.505 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -589.999887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.999887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.346621 (E_RNA) where: Base-Base interactions energy: -432.638 where: short stacking energy: -166.863 Base-Backbone interact. energy: -0.043 local terms energy: -158.351057 where: bonds (distance) C4'-P energy: -28.555 bonds (distance) P-C4' energy: -24.684 flat angles C4'-P-C4' energy: -34.770 flat angles P-C4'-P energy: -23.240 tors. eta vs tors. theta energy: -47.101 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.685 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -589.444883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.444883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.561817 (E_RNA) where: Base-Base interactions energy: -433.498 where: short stacking energy: -164.664 Base-Backbone interact. energy: -0.002 local terms energy: -156.062244 where: bonds (distance) C4'-P energy: -26.270 bonds (distance) P-C4' energy: -23.561 flat angles C4'-P-C4' energy: -30.676 flat angles P-C4'-P energy: -25.046 tors. eta vs tors. theta energy: -50.509 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: 4, replica: 4 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -580.074907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.074907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.618515 (E_RNA) where: Base-Base interactions energy: -425.733 where: short stacking energy: -167.159 Base-Backbone interact. energy: -0.452 local terms energy: -154.433448 where: bonds (distance) C4'-P energy: -30.125 bonds (distance) P-C4' energy: -24.017 flat angles C4'-P-C4' energy: -29.505 flat angles P-C4'-P energy: -23.416 tors. eta vs tors. theta energy: -47.371 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: 5, replica: 7 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -568.805127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.805127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.830417 (E_RNA) where: Base-Base interactions energy: -427.648 where: short stacking energy: -165.525 Base-Backbone interact. energy: -0.000 local terms energy: -141.181748 where: bonds (distance) C4'-P energy: -22.728 bonds (distance) P-C4' energy: -23.186 flat angles C4'-P-C4' energy: -25.894 flat angles P-C4'-P energy: -23.048 tors. eta vs tors. theta energy: -46.325 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -566.650176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.650176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.979603 (E_RNA) where: Base-Base interactions energy: -418.322 where: short stacking energy: -165.031 Base-Backbone interact. energy: -0.004 local terms energy: -148.653948 where: bonds (distance) C4'-P energy: -26.599 bonds (distance) P-C4' energy: -19.439 flat angles C4'-P-C4' energy: -32.644 flat angles P-C4'-P energy: -20.198 tors. eta vs tors. theta energy: -49.774 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: 5 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -563.761275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.761275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.162023 (E_RNA) where: Base-Base interactions energy: -418.428 where: short stacking energy: -162.358 Base-Backbone interact. energy: -0.002 local terms energy: -146.156290 where: bonds (distance) C4'-P energy: -21.891 bonds (distance) P-C4' energy: -26.311 flat angles C4'-P-C4' energy: -31.333 flat angles P-C4'-P energy: -17.539 tors. eta vs tors. theta energy: -49.081 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.424 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -541.780197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.780197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.844598 (E_RNA) where: Base-Base interactions energy: -399.218 where: short stacking energy: -150.973 Base-Backbone interact. energy: 1.351 local terms energy: -145.217041 where: bonds (distance) C4'-P energy: -26.049 bonds (distance) P-C4' energy: -19.641 flat angles C4'-P-C4' energy: -29.566 flat angles P-C4'-P energy: -22.855 tors. eta vs tors. theta energy: -47.107 Dist. restrs. and SS energy: 1.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -524.393098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.393098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.104031 (E_RNA) where: Base-Base interactions energy: -394.877 where: short stacking energy: -144.431 Base-Backbone interact. energy: 1.120 local terms energy: -131.740395 where: bonds (distance) C4'-P energy: -28.755 bonds (distance) P-C4' energy: -21.841 flat angles C4'-P-C4' energy: -27.462 flat angles P-C4'-P energy: -13.592 tors. eta vs tors. theta energy: -40.090 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.393 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -506.572308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.572308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.879087 (E_RNA) where: Base-Base interactions energy: -380.310 where: short stacking energy: -143.850 Base-Backbone interact. energy: 5.838 local terms energy: -134.406604 where: bonds (distance) C4'-P energy: -20.964 bonds (distance) P-C4' energy: -31.511 flat angles C4'-P-C4' energy: -24.545 flat angles P-C4'-P energy: -15.653 tors. eta vs tors. theta energy: -41.733 Dist. restrs. and SS energy: 2.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -607.774584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.774584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.914634 (E_RNA) where: Base-Base interactions energy: -442.095 where: short stacking energy: -167.791 Base-Backbone interact. energy: -0.041 local terms energy: -165.778592 where: bonds (distance) C4'-P energy: -27.941 bonds (distance) P-C4' energy: -29.745 flat angles C4'-P-C4' energy: -34.521 flat angles P-C4'-P energy: -23.909 tors. eta vs tors. theta energy: -49.663 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: 6 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -602.033140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.033140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.375533 (E_RNA) where: Base-Base interactions energy: -441.031 where: short stacking energy: -169.605 Base-Backbone interact. energy: -0.042 local terms energy: -161.302938 where: bonds (distance) C4'-P energy: -22.246 bonds (distance) P-C4' energy: -27.706 flat angles C4'-P-C4' energy: -33.174 flat angles P-C4'-P energy: -29.451 tors. eta vs tors. theta energy: -48.725 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: 3, replica: 1 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -589.188160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.188160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.458230 (E_RNA) where: Base-Base interactions energy: -433.530 where: short stacking energy: -169.471 Base-Backbone interact. energy: -0.002 local terms energy: -156.919122 where: bonds (distance) C4'-P energy: -25.452 bonds (distance) P-C4' energy: -24.892 flat angles C4'-P-C4' energy: -33.124 flat angles P-C4'-P energy: -24.123 tors. eta vs tors. theta energy: -49.328 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.993 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -585.056658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.056658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.243961 (E_RNA) where: Base-Base interactions energy: -429.064 where: short stacking energy: -167.706 Base-Backbone interact. energy: -0.001 local terms energy: -156.179115 where: bonds (distance) C4'-P energy: -32.312 bonds (distance) P-C4' energy: -27.313 flat angles C4'-P-C4' energy: -27.386 flat angles P-C4'-P energy: -21.325 tors. eta vs tors. theta energy: -47.842 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -581.067452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.067452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.519452 (E_RNA) where: Base-Base interactions energy: -421.533 where: short stacking energy: -163.590 Base-Backbone interact. energy: -0.219 local terms energy: -159.767509 where: bonds (distance) C4'-P energy: -26.882 bonds (distance) P-C4' energy: -29.322 flat angles C4'-P-C4' energy: -33.694 flat angles P-C4'-P energy: -21.076 tors. eta vs tors. theta energy: -48.795 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: 5 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -575.781422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.781422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.931442 (E_RNA) where: Base-Base interactions energy: -419.587 where: short stacking energy: -162.854 Base-Backbone interact. energy: -0.009 local terms energy: -156.334830 where: bonds (distance) C4'-P energy: -27.829 bonds (distance) P-C4' energy: -25.427 flat angles C4'-P-C4' energy: -33.598 flat angles P-C4'-P energy: -19.824 tors. eta vs tors. theta energy: -49.658 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -575.996574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.996574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.853090 (E_RNA) where: Base-Base interactions energy: -425.150 where: short stacking energy: -165.634 Base-Backbone interact. energy: -0.027 local terms energy: -151.676345 where: bonds (distance) C4'-P energy: -23.580 bonds (distance) P-C4' energy: -29.131 flat angles C4'-P-C4' energy: -31.792 flat angles P-C4'-P energy: -18.831 tors. eta vs tors. theta energy: -48.343 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -537.977829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.977829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.721046 (E_RNA) where: Base-Base interactions energy: -394.233 where: short stacking energy: -153.908 Base-Backbone interact. energy: -0.579 local terms energy: -146.874169 where: bonds (distance) C4'-P energy: -21.169 bonds (distance) P-C4' energy: -27.880 flat angles C4'-P-C4' energy: -28.503 flat angles P-C4'-P energy: -22.448 tors. eta vs tors. theta energy: -46.873 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.965 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -525.178223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.178223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.706722 (E_RNA) where: Base-Base interactions energy: -404.445 where: short stacking energy: -152.714 Base-Backbone interact. energy: 3.711 local terms energy: -124.972505 where: bonds (distance) C4'-P energy: -23.478 bonds (distance) P-C4' energy: -20.354 flat angles C4'-P-C4' energy: -24.186 flat angles P-C4'-P energy: -17.239 tors. eta vs tors. theta energy: -39.715 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: 10, replica: 8 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -504.495243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.495243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.299743 (E_RNA) where: Base-Base interactions energy: -374.941 where: short stacking energy: -143.990 Base-Backbone interact. energy: -0.060 local terms energy: -130.298858 where: bonds (distance) C4'-P energy: -23.524 bonds (distance) P-C4' energy: -20.626 flat angles C4'-P-C4' energy: -27.510 flat angles P-C4'-P energy: -16.662 tors. eta vs tors. theta energy: -41.977 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -607.735998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.735998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.048107 (E_RNA) where: Base-Base interactions energy: -447.565 where: short stacking energy: -172.795 Base-Backbone interact. energy: -0.001 local terms energy: -160.482320 where: bonds (distance) C4'-P energy: -23.758 bonds (distance) P-C4' energy: -28.456 flat angles C4'-P-C4' energy: -32.783 flat angles P-C4'-P energy: -26.003 tors. eta vs tors. theta energy: -49.482 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: 6 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -599.747647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.747647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.177604 (E_RNA) where: Base-Base interactions energy: -435.394 where: short stacking energy: -165.536 Base-Backbone interact. energy: -0.001 local terms energy: -170.544704 where: bonds (distance) C4'-P energy: -29.912 bonds (distance) P-C4' energy: -27.204 flat angles C4'-P-C4' energy: -36.085 flat angles P-C4'-P energy: -26.689 tors. eta vs tors. theta energy: -50.654 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.762 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -590.148113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.148113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.455956 (E_RNA) where: Base-Base interactions energy: -439.016 where: short stacking energy: -170.593 Base-Backbone interact. energy: -0.001 local terms energy: -153.565266 where: bonds (distance) C4'-P energy: -22.489 bonds (distance) P-C4' energy: -24.021 flat angles C4'-P-C4' energy: -31.055 flat angles P-C4'-P energy: -26.105 tors. eta vs tors. theta energy: -49.895 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.126 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -589.010420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.010420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.378123 (E_RNA) where: Base-Base interactions energy: -425.412 where: short stacking energy: -166.374 Base-Backbone interact. energy: -0.001 local terms energy: -163.964726 where: bonds (distance) C4'-P energy: -25.348 bonds (distance) P-C4' energy: -29.651 flat angles C4'-P-C4' energy: -32.621 flat angles P-C4'-P energy: -26.523 tors. eta vs tors. theta energy: -49.821 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: 5 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -569.864811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.864811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.094955 (E_RNA) where: Base-Base interactions energy: -430.900 where: short stacking energy: -162.536 Base-Backbone interact. energy: -0.044 local terms energy: -139.150906 where: bonds (distance) C4'-P energy: -19.045 bonds (distance) P-C4' energy: -25.557 flat angles C4'-P-C4' energy: -25.078 flat angles P-C4'-P energy: -21.820 tors. eta vs tors. theta energy: -47.651 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: 4 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -568.874217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.874217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.135889 (E_RNA) where: Base-Base interactions energy: -422.276 where: short stacking energy: -163.975 Base-Backbone interact. energy: -0.003 local terms energy: -146.856750 where: bonds (distance) C4'-P energy: -25.527 bonds (distance) P-C4' energy: -26.993 flat angles C4'-P-C4' energy: -22.991 flat angles P-C4'-P energy: -21.656 tors. eta vs tors. theta energy: -49.690 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -544.615816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.615816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.116515 (E_RNA) where: Base-Base interactions energy: -391.376 where: short stacking energy: -153.978 Base-Backbone interact. energy: -0.124 local terms energy: -154.616983 where: bonds (distance) C4'-P energy: -30.142 bonds (distance) P-C4' energy: -28.130 flat angles C4'-P-C4' energy: -31.221 flat angles P-C4'-P energy: -22.560 tors. eta vs tors. theta energy: -42.565 Dist. restrs. and SS energy: 1.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -568.016750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.016750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.501277 (E_RNA) where: Base-Base interactions energy: -411.900 where: short stacking energy: -153.531 Base-Backbone interact. energy: -0.004 local terms energy: -156.597318 where: bonds (distance) C4'-P energy: -22.128 bonds (distance) P-C4' energy: -33.441 flat angles C4'-P-C4' energy: -27.188 flat angles P-C4'-P energy: -24.439 tors. eta vs tors. theta energy: -49.402 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -538.300267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.300267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.683988 (E_RNA) where: Base-Base interactions energy: -394.856 where: short stacking energy: -149.452 Base-Backbone interact. energy: -0.095 local terms energy: -144.000412 where: bonds (distance) C4'-P energy: -21.608 bonds (distance) P-C4' energy: -28.729 flat angles C4'-P-C4' energy: -29.230 flat angles P-C4'-P energy: -23.187 tors. eta vs tors. theta energy: -41.247 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.268 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -510.868743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.868743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.566117 (E_RNA) where: Base-Base interactions energy: -386.892 where: short stacking energy: -139.772 Base-Backbone interact. energy: 1.717 local terms energy: -126.391103 where: bonds (distance) C4'-P energy: -16.571 bonds (distance) P-C4' energy: -23.159 flat angles C4'-P-C4' energy: -25.772 flat angles P-C4'-P energy: -22.264 tors. eta vs tors. theta energy: -38.626 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -608.642748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.642748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.928990 (E_RNA) where: Base-Base interactions energy: -441.244 where: short stacking energy: -169.884 Base-Backbone interact. energy: -0.043 local terms energy: -167.642822 where: bonds (distance) C4'-P energy: -30.521 bonds (distance) P-C4' energy: -30.905 flat angles C4'-P-C4' energy: -32.040 flat angles P-C4'-P energy: -23.947 tors. eta vs tors. theta energy: -50.229 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -608.324927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.324927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.429588 (E_RNA) where: Base-Base interactions energy: -441.147 where: short stacking energy: -170.070 Base-Backbone interact. energy: -0.082 local terms energy: -167.200649 where: bonds (distance) C4'-P energy: -26.959 bonds (distance) P-C4' energy: -28.091 flat angles C4'-P-C4' energy: -35.836 flat angles P-C4'-P energy: -27.528 tors. eta vs tors. theta energy: -48.786 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -586.887422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.887422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.395011 (E_RNA) where: Base-Base interactions energy: -426.659 where: short stacking energy: -162.520 Base-Backbone interact. energy: -0.000 local terms energy: -164.947667 where: bonds (distance) C4'-P energy: -27.957 bonds (distance) P-C4' energy: -26.453 flat angles C4'-P-C4' energy: -34.527 flat angles P-C4'-P energy: -27.385 tors. eta vs tors. theta energy: -48.625 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.212 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -581.788000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.788000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.589162 (E_RNA) where: Base-Base interactions energy: -429.194 where: short stacking energy: -169.261 Base-Backbone interact. energy: -0.015 local terms energy: -153.379829 where: bonds (distance) C4'-P energy: -24.770 bonds (distance) P-C4' energy: -24.358 flat angles C4'-P-C4' energy: -29.647 flat angles P-C4'-P energy: -25.231 tors. eta vs tors. theta energy: -49.373 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -587.987409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.987409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.136988 (E_RNA) where: Base-Base interactions energy: -431.887 where: short stacking energy: -165.260 Base-Backbone interact. energy: -0.005 local terms energy: -156.244759 where: bonds (distance) C4'-P energy: -20.687 bonds (distance) P-C4' energy: -27.714 flat angles C4'-P-C4' energy: -31.167 flat angles P-C4'-P energy: -25.233 tors. eta vs tors. theta energy: -51.444 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -553.175809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.175809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.371537 (E_RNA) where: Base-Base interactions energy: -404.280 where: short stacking energy: -152.980 Base-Backbone interact. energy: -0.001 local terms energy: -149.906115 where: bonds (distance) C4'-P energy: -25.874 bonds (distance) P-C4' energy: -26.963 flat angles C4'-P-C4' energy: -31.913 flat angles P-C4'-P energy: -20.403 tors. eta vs tors. theta energy: -44.753 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.816 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -562.186888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.186888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.362283 (E_RNA) where: Base-Base interactions energy: -414.064 where: short stacking energy: -162.218 Base-Backbone interact. energy: -0.281 local terms energy: -148.017308 where: bonds (distance) C4'-P energy: -19.622 bonds (distance) P-C4' energy: -24.971 flat angles C4'-P-C4' energy: -31.389 flat angles P-C4'-P energy: -21.098 tors. eta vs tors. theta energy: -50.936 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -555.538002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.538002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.087510 (E_RNA) where: Base-Base interactions energy: -409.976 where: short stacking energy: -158.272 Base-Backbone interact. energy: -0.008 local terms energy: -146.104258 where: bonds (distance) C4'-P energy: -21.358 bonds (distance) P-C4' energy: -21.838 flat angles C4'-P-C4' energy: -34.072 flat angles P-C4'-P energy: -18.411 tors. eta vs tors. theta energy: -50.426 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: 2 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -516.184838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.184838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.150973 (E_RNA) where: Base-Base interactions energy: -391.638 where: short stacking energy: -145.189 Base-Backbone interact. energy: -0.176 local terms energy: -125.336863 where: bonds (distance) C4'-P energy: -20.235 bonds (distance) P-C4' energy: -20.865 flat angles C4'-P-C4' energy: -28.715 flat angles P-C4'-P energy: -12.653 tors. eta vs tors. theta energy: -42.869 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -507.498220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.498220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.235679 (E_RNA) where: Base-Base interactions energy: -386.722 where: short stacking energy: -143.583 Base-Backbone interact. energy: -0.095 local terms energy: -121.418545 where: bonds (distance) C4'-P energy: -15.906 bonds (distance) P-C4' energy: -24.417 flat angles C4'-P-C4' energy: -25.836 flat angles P-C4'-P energy: -15.511 tors. eta vs tors. theta energy: -39.749 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: 1, replica: 1 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -605.492709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.492709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.686068 (E_RNA) where: Base-Base interactions energy: -440.175 where: short stacking energy: -163.986 Base-Backbone interact. energy: -0.045 local terms energy: -166.222980 where: bonds (distance) C4'-P energy: -32.761 bonds (distance) P-C4' energy: -29.392 flat angles C4'-P-C4' energy: -30.135 flat angles P-C4'-P energy: -23.811 tors. eta vs tors. theta energy: -50.124 Dist. restrs. and SS energy: 0.193 (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: 9 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -597.013133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.013133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.290446 (E_RNA) where: Base-Base interactions energy: -439.824 where: short stacking energy: -171.676 Base-Backbone interact. energy: -0.239 local terms energy: -157.227138 where: bonds (distance) C4'-P energy: -23.373 bonds (distance) P-C4' energy: -27.319 flat angles C4'-P-C4' energy: -33.563 flat angles P-C4'-P energy: -22.887 tors. eta vs tors. theta energy: -50.085 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -595.242352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.242352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.417844 (E_RNA) where: Base-Base interactions energy: -433.616 where: short stacking energy: -165.865 Base-Backbone interact. energy: -0.000 local terms energy: -163.125203 where: bonds (distance) C4'-P energy: -22.438 bonds (distance) P-C4' energy: -28.146 flat angles C4'-P-C4' energy: -34.528 flat angles P-C4'-P energy: -27.413 tors. eta vs tors. theta energy: -50.601 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.324 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -595.898186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.898186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.118333 (E_RNA) where: Base-Base interactions energy: -431.141 where: short stacking energy: -170.555 Base-Backbone interact. energy: -0.239 local terms energy: -164.738266 where: bonds (distance) C4'-P energy: -28.164 bonds (distance) P-C4' energy: -26.383 flat angles C4'-P-C4' energy: -31.710 flat angles P-C4'-P energy: -27.855 tors. eta vs tors. theta energy: -50.626 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: 5, replica: 3 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -575.402347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.402347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.746633 (E_RNA) where: Base-Base interactions energy: -426.092 where: short stacking energy: -159.825 Base-Backbone interact. energy: -0.054 local terms energy: -151.455381 where: bonds (distance) C4'-P energy: -28.782 bonds (distance) P-C4' energy: -24.263 flat angles C4'-P-C4' energy: -29.541 flat angles P-C4'-P energy: -21.492 tors. eta vs tors. theta energy: -47.377 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.856 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -583.504121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.504121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.919598 (E_RNA) where: Base-Base interactions energy: -428.737 where: short stacking energy: -166.010 Base-Backbone interact. energy: -0.422 local terms energy: -154.761194 where: bonds (distance) C4'-P energy: -22.868 bonds (distance) P-C4' energy: -31.640 flat angles C4'-P-C4' energy: -27.359 flat angles P-C4'-P energy: -23.686 tors. eta vs tors. theta energy: -49.207 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: 10 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -558.571155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.571155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.540273 (E_RNA) where: Base-Base interactions energy: -414.161 where: short stacking energy: -166.826 Base-Backbone interact. energy: -0.004 local terms energy: -145.374901 where: bonds (distance) C4'-P energy: -16.033 bonds (distance) P-C4' energy: -24.444 flat angles C4'-P-C4' energy: -33.445 flat angles P-C4'-P energy: -21.241 tors. eta vs tors. theta energy: -50.212 Dist. restrs. and SS energy: 0.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -555.647395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.647395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.072263 (E_RNA) where: Base-Base interactions energy: -415.417 where: short stacking energy: -165.557 Base-Backbone interact. energy: -0.030 local terms energy: -140.625049 where: bonds (distance) C4'-P energy: -17.561 bonds (distance) P-C4' energy: -26.637 flat angles C4'-P-C4' energy: -29.896 flat angles P-C4'-P energy: -16.358 tors. eta vs tors. theta energy: -50.173 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: 464 Temperature: 1.300000 Total energy: -529.360861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.360861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.062432 (E_RNA) where: Base-Base interactions energy: -392.483 where: short stacking energy: -147.478 Base-Backbone interact. energy: 1.945 local terms energy: -139.524582 where: bonds (distance) C4'-P energy: -25.608 bonds (distance) P-C4' energy: -16.480 flat angles C4'-P-C4' energy: -33.935 flat angles P-C4'-P energy: -22.838 tors. eta vs tors. theta energy: -40.664 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: 10, replica: 2 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -512.281456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.281456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.740021 (E_RNA) where: Base-Base interactions energy: -377.497 where: short stacking energy: -139.413 Base-Backbone interact. energy: 0.108 local terms energy: -135.431262 where: bonds (distance) C4'-P energy: -30.418 bonds (distance) P-C4' energy: -17.770 flat angles C4'-P-C4' energy: -23.472 flat angles P-C4'-P energy: -21.863 tors. eta vs tors. theta energy: -41.908 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -614.786105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.786105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.084843 (E_RNA) where: Base-Base interactions energy: -442.572 where: short stacking energy: -174.267 Base-Backbone interact. energy: -0.001 local terms energy: -173.549954 where: bonds (distance) C4'-P energy: -27.799 bonds (distance) P-C4' energy: -31.580 flat angles C4'-P-C4' energy: -36.910 flat angles P-C4'-P energy: -26.425 tors. eta vs tors. theta energy: -50.837 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.038 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -605.967678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.967678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.107941 (E_RNA) where: Base-Base interactions energy: -449.508 where: short stacking energy: -176.409 Base-Backbone interact. energy: -0.000 local terms energy: -157.323900 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -29.370 flat angles C4'-P-C4' energy: -32.655 flat angles P-C4'-P energy: -21.548 tors. eta vs tors. theta energy: -48.075 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.724 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -599.825412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.825412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.328994 (E_RNA) where: Base-Base interactions energy: -437.094 where: short stacking energy: -169.428 Base-Backbone interact. energy: -0.002 local terms energy: -163.233075 where: bonds (distance) C4'-P energy: -27.387 bonds (distance) P-C4' energy: -27.127 flat angles C4'-P-C4' energy: -32.028 flat angles P-C4'-P energy: -26.413 tors. eta vs tors. theta energy: -50.279 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: 7 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -593.820419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.820419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.005932 (E_RNA) where: Base-Base interactions energy: -431.061 where: short stacking energy: -166.338 Base-Backbone interact. energy: -0.127 local terms energy: -162.818149 where: bonds (distance) C4'-P energy: -28.898 bonds (distance) P-C4' energy: -26.056 flat angles C4'-P-C4' energy: -35.096 flat angles P-C4'-P energy: -22.964 tors. eta vs tors. theta energy: -49.805 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: 3 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -577.560833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.560833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.882920 (E_RNA) where: Base-Base interactions energy: -432.852 where: short stacking energy: -169.145 Base-Backbone interact. energy: -0.033 local terms energy: -145.330891 where: bonds (distance) C4'-P energy: -20.956 bonds (distance) P-C4' energy: -22.640 flat angles C4'-P-C4' energy: -29.003 flat angles P-C4'-P energy: -25.319 tors. eta vs tors. theta energy: -47.413 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.333 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -570.764965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.764965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.381167 (E_RNA) where: Base-Base interactions energy: -415.815 where: short stacking energy: -159.971 Base-Backbone interact. energy: -0.630 local terms energy: -154.936388 where: bonds (distance) C4'-P energy: -26.697 bonds (distance) P-C4' energy: -26.289 flat angles C4'-P-C4' energy: -31.948 flat angles P-C4'-P energy: -23.207 tors. eta vs tors. theta energy: -46.796 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -567.103444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.103444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.356906 (E_RNA) where: Base-Base interactions energy: -425.635 where: short stacking energy: -162.559 Base-Backbone interact. energy: -0.295 local terms energy: -141.427320 where: bonds (distance) C4'-P energy: -16.057 bonds (distance) P-C4' energy: -28.301 flat angles C4'-P-C4' energy: -28.029 flat angles P-C4'-P energy: -21.061 tors. eta vs tors. theta energy: -47.979 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -556.413218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.413218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.445646 (E_RNA) where: Base-Base interactions energy: -416.333 where: short stacking energy: -165.713 Base-Backbone interact. energy: -0.187 local terms energy: -140.925049 where: bonds (distance) C4'-P energy: -21.825 bonds (distance) P-C4' energy: -29.984 flat angles C4'-P-C4' energy: -27.778 flat angles P-C4'-P energy: -13.463 tors. eta vs tors. theta energy: -47.875 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -520.145945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.145945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.320194 (E_RNA) where: Base-Base interactions energy: -390.585 where: short stacking energy: -143.250 Base-Backbone interact. energy: -0.084 local terms energy: -130.650941 where: bonds (distance) C4'-P energy: -18.368 bonds (distance) P-C4' energy: -27.524 flat angles C4'-P-C4' energy: -32.256 flat angles P-C4'-P energy: -15.927 tors. eta vs tors. theta energy: -36.575 Dist. restrs. and SS energy: 1.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -513.597163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.597163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.168996 (E_RNA) where: Base-Base interactions energy: -399.474 where: short stacking energy: -147.846 Base-Backbone interact. energy: 0.317 local terms energy: -115.012552 where: bonds (distance) C4'-P energy: -13.258 bonds (distance) P-C4' energy: -16.320 flat angles C4'-P-C4' energy: -27.080 flat angles P-C4'-P energy: -15.164 tors. eta vs tors. theta energy: -43.190 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -610.322962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.322962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.717874 (E_RNA) where: Base-Base interactions energy: -439.705 where: short stacking energy: -171.489 Base-Backbone interact. energy: -0.045 local terms energy: -170.967553 where: bonds (distance) C4'-P energy: -26.391 bonds (distance) P-C4' energy: -32.975 flat angles C4'-P-C4' energy: -35.622 flat angles P-C4'-P energy: -26.653 tors. eta vs tors. theta energy: -49.325 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: 1 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -601.241051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.241051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.576137 (E_RNA) where: Base-Base interactions energy: -434.631 where: short stacking energy: -170.360 Base-Backbone interact. energy: -0.001 local terms energy: -166.943950 where: bonds (distance) C4'-P energy: -26.835 bonds (distance) P-C4' energy: -29.068 flat angles C4'-P-C4' energy: -32.028 flat angles P-C4'-P energy: -27.603 tors. eta vs tors. theta energy: -51.410 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -597.952247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.952247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.009597 (E_RNA) where: Base-Base interactions energy: -440.198 where: short stacking energy: -168.969 Base-Backbone interact. energy: -0.007 local terms energy: -157.804626 where: bonds (distance) C4'-P energy: -28.557 bonds (distance) P-C4' energy: -30.809 flat angles C4'-P-C4' energy: -28.921 flat angles P-C4'-P energy: -19.038 tors. eta vs tors. theta energy: -50.480 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: 466 Temperature: 1.050000 Total energy: -590.336493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.336493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.604944 (E_RNA) where: Base-Base interactions energy: -435.779 where: short stacking energy: -169.321 Base-Backbone interact. energy: -0.003 local terms energy: -154.823579 where: bonds (distance) C4'-P energy: -28.485 bonds (distance) P-C4' energy: -26.035 flat angles C4'-P-C4' energy: -29.187 flat angles P-C4'-P energy: -19.077 tors. eta vs tors. theta energy: -52.040 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -575.841916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.841916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.712007 (E_RNA) where: Base-Base interactions energy: -410.832 where: short stacking energy: -161.628 Base-Backbone interact. energy: -0.123 local terms energy: -165.757070 where: bonds (distance) C4'-P energy: -30.359 bonds (distance) P-C4' energy: -28.995 flat angles C4'-P-C4' energy: -33.012 flat angles P-C4'-P energy: -22.313 tors. eta vs tors. theta energy: -51.079 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -567.817642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.817642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.516925 (E_RNA) where: Base-Base interactions energy: -417.956 where: short stacking energy: -163.559 Base-Backbone interact. energy: -0.280 local terms energy: -150.280967 where: bonds (distance) C4'-P energy: -24.921 bonds (distance) P-C4' energy: -22.402 flat angles C4'-P-C4' energy: -29.009 flat angles P-C4'-P energy: -24.093 tors. eta vs tors. theta energy: -49.855 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -561.148497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.148497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.587879 (E_RNA) where: Base-Base interactions energy: -411.872 where: short stacking energy: -159.129 Base-Backbone interact. energy: -0.592 local terms energy: -149.123565 where: bonds (distance) C4'-P energy: -28.014 bonds (distance) P-C4' energy: -23.067 flat angles C4'-P-C4' energy: -31.875 flat angles P-C4'-P energy: -15.934 tors. eta vs tors. theta energy: -50.233 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: 4 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -545.649064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.649064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.038225 (E_RNA) where: Base-Base interactions energy: -405.150 where: short stacking energy: -150.654 Base-Backbone interact. energy: -0.241 local terms energy: -140.647906 where: bonds (distance) C4'-P energy: -20.046 bonds (distance) P-C4' energy: -22.209 flat angles C4'-P-C4' energy: -31.934 flat angles P-C4'-P energy: -19.989 tors. eta vs tors. theta energy: -46.470 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: 2 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -524.216277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.216277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.747131 (E_RNA) where: Base-Base interactions energy: -390.199 where: short stacking energy: -144.184 Base-Backbone interact. energy: 2.106 local terms energy: -136.653749 where: bonds (distance) C4'-P energy: -25.988 bonds (distance) P-C4' energy: -22.707 flat angles C4'-P-C4' energy: -26.725 flat angles P-C4'-P energy: -17.752 tors. eta vs tors. theta energy: -43.483 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: 10, replica: 8 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -493.645375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.645375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.682042 (E_RNA) where: Base-Base interactions energy: -368.678 where: short stacking energy: -136.074 Base-Backbone interact. energy: -2.010 local terms energy: -124.993910 where: bonds (distance) C4'-P energy: -9.548 bonds (distance) P-C4' energy: -23.096 flat angles C4'-P-C4' energy: -27.634 flat angles P-C4'-P energy: -24.547 tors. eta vs tors. theta energy: -40.169 Dist. restrs. and SS energy: 2.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -609.398110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.398110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.437797 (E_RNA) where: Base-Base interactions energy: -447.251 where: short stacking energy: -173.287 Base-Backbone interact. energy: -0.004 local terms energy: -163.054811 where: bonds (distance) C4'-P energy: -31.013 bonds (distance) P-C4' energy: -25.483 flat angles C4'-P-C4' energy: -31.264 flat angles P-C4'-P energy: -25.086 tors. eta vs tors. theta energy: -50.209 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.872 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -601.862311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.862311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.200242 (E_RNA) where: Base-Base interactions energy: -437.482 where: short stacking energy: -168.920 Base-Backbone interact. energy: -0.576 local terms energy: -164.142605 where: bonds (distance) C4'-P energy: -28.263 bonds (distance) P-C4' energy: -27.343 flat angles C4'-P-C4' energy: -34.075 flat angles P-C4'-P energy: -25.231 tors. eta vs tors. theta energy: -49.231 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: 1 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -603.468974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.468974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.578099 (E_RNA) where: Base-Base interactions energy: -437.330 where: short stacking energy: -168.157 Base-Backbone interact. energy: -0.001 local terms energy: -166.247101 where: bonds (distance) C4'-P energy: -27.775 bonds (distance) P-C4' energy: -31.299 flat angles C4'-P-C4' energy: -29.466 flat angles P-C4'-P energy: -26.572 tors. eta vs tors. theta energy: -51.134 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: 467 Temperature: 1.050000 Total energy: -582.736498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.736498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.982740 (E_RNA) where: Base-Base interactions energy: -428.319 where: short stacking energy: -167.722 Base-Backbone interact. energy: -0.003 local terms energy: -154.660794 where: bonds (distance) C4'-P energy: -23.658 bonds (distance) P-C4' energy: -21.846 flat angles C4'-P-C4' energy: -36.260 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -49.382 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -566.439450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.439450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.755906 (E_RNA) where: Base-Base interactions energy: -416.795 where: short stacking energy: -155.007 Base-Backbone interact. energy: -0.010 local terms energy: -150.320274 where: bonds (distance) C4'-P energy: -27.060 bonds (distance) P-C4' energy: -27.213 flat angles C4'-P-C4' energy: -27.697 flat angles P-C4'-P energy: -21.210 tors. eta vs tors. theta energy: -47.141 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.369 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -562.777079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.777079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.636047 (E_RNA) where: Base-Base interactions energy: -417.065 where: short stacking energy: -161.045 Base-Backbone interact. energy: 1.463 local terms energy: -148.034460 where: bonds (distance) C4'-P energy: -25.432 bonds (distance) P-C4' energy: -17.931 flat angles C4'-P-C4' energy: -33.827 flat angles P-C4'-P energy: -19.964 tors. eta vs tors. theta energy: -50.879 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -563.086741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.086741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.210580 (E_RNA) where: Base-Base interactions energy: -416.125 where: short stacking energy: -165.439 Base-Backbone interact. energy: -0.004 local terms energy: -148.598979 where: bonds (distance) C4'-P energy: -22.178 bonds (distance) P-C4' energy: -28.505 flat angles C4'-P-C4' energy: -27.787 flat angles P-C4'-P energy: -23.452 tors. eta vs tors. theta energy: -46.677 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.517 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -565.743464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.743464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.065257 (E_RNA) where: Base-Base interactions energy: -420.840 where: short stacking energy: -162.413 Base-Backbone interact. energy: -0.001 local terms energy: -146.261143 where: bonds (distance) C4'-P energy: -21.612 bonds (distance) P-C4' energy: -21.666 flat angles C4'-P-C4' energy: -27.939 flat angles P-C4'-P energy: -25.582 tors. eta vs tors. theta energy: -49.463 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.037 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -528.126850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.126850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.367923 (E_RNA) where: Base-Base interactions energy: -400.502 where: short stacking energy: -143.118 Base-Backbone interact. energy: -0.361 local terms energy: -127.504880 where: bonds (distance) C4'-P energy: -22.498 bonds (distance) P-C4' energy: -24.840 flat angles C4'-P-C4' energy: -22.850 flat angles P-C4'-P energy: -17.729 tors. eta vs tors. theta energy: -39.588 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: 8 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -506.875280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.875280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.553554 (E_RNA) where: Base-Base interactions energy: -379.751 where: short stacking energy: -142.370 Base-Backbone interact. energy: 1.440 local terms energy: -129.242709 where: bonds (distance) C4'-P energy: -20.704 bonds (distance) P-C4' energy: -23.103 flat angles C4'-P-C4' energy: -26.132 flat angles P-C4'-P energy: -20.750 tors. eta vs tors. theta energy: -38.554 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: 9 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -619.422198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.422198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.648643 (E_RNA) where: Base-Base interactions energy: -444.316 where: short stacking energy: -171.740 Base-Backbone interact. energy: -0.894 local terms energy: -174.438721 where: bonds (distance) C4'-P energy: -29.252 bonds (distance) P-C4' energy: -31.844 flat angles C4'-P-C4' energy: -32.754 flat angles P-C4'-P energy: -27.548 tors. eta vs tors. theta energy: -53.041 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -596.604322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.604322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.816743 (E_RNA) where: Base-Base interactions energy: -434.462 where: short stacking energy: -167.609 Base-Backbone interact. energy: -0.011 local terms energy: -162.350227 where: bonds (distance) C4'-P energy: -25.607 bonds (distance) P-C4' energy: -24.552 flat angles C4'-P-C4' energy: -34.734 flat angles P-C4'-P energy: -26.451 tors. eta vs tors. theta energy: -51.007 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -587.033301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.033301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.503620 (E_RNA) where: Base-Base interactions energy: -425.085 where: short stacking energy: -162.649 Base-Backbone interact. energy: -0.004 local terms energy: -162.414435 where: bonds (distance) C4'-P energy: -32.258 bonds (distance) P-C4' energy: -30.496 flat angles C4'-P-C4' energy: -28.704 flat angles P-C4'-P energy: -22.824 tors. eta vs tors. theta energy: -48.133 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: 7 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -587.427550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.427550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.705125 (E_RNA) where: Base-Base interactions energy: -423.461 where: short stacking energy: -160.524 Base-Backbone interact. energy: -0.003 local terms energy: -164.241410 where: bonds (distance) C4'-P energy: -31.103 bonds (distance) P-C4' energy: -27.320 flat angles C4'-P-C4' energy: -31.998 flat angles P-C4'-P energy: -23.855 tors. eta vs tors. theta energy: -49.965 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: 5, replica: 10 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -581.019281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.019281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.397933 (E_RNA) where: Base-Base interactions energy: -430.849 where: short stacking energy: -163.358 Base-Backbone interact. energy: -0.016 local terms energy: -150.533258 where: bonds (distance) C4'-P energy: -22.824 bonds (distance) P-C4' energy: -20.972 flat angles C4'-P-C4' energy: -32.436 flat angles P-C4'-P energy: -23.833 tors. eta vs tors. theta energy: -50.469 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -572.705856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.705856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.111722 (E_RNA) where: Base-Base interactions energy: -419.375 where: short stacking energy: -164.106 Base-Backbone interact. energy: -0.286 local terms energy: -153.450646 where: bonds (distance) C4'-P energy: -25.531 bonds (distance) P-C4' energy: -26.073 flat angles C4'-P-C4' energy: -31.878 flat angles P-C4'-P energy: -22.909 tors. eta vs tors. theta energy: -47.061 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -574.015501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.015501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.298999 (E_RNA) where: Base-Base interactions energy: -424.420 where: short stacking energy: -162.276 Base-Backbone interact. energy: -0.001 local terms energy: -150.327298 where: bonds (distance) C4'-P energy: -21.088 bonds (distance) P-C4' energy: -27.730 flat angles C4'-P-C4' energy: -30.665 flat angles P-C4'-P energy: -21.948 tors. eta vs tors. theta energy: -48.897 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.449 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -569.850486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.850486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.292905 (E_RNA) where: Base-Base interactions energy: -411.558 where: short stacking energy: -157.246 Base-Backbone interact. energy: -0.744 local terms energy: -157.991169 where: bonds (distance) C4'-P energy: -29.637 bonds (distance) P-C4' energy: -29.807 flat angles C4'-P-C4' energy: -30.660 flat angles P-C4'-P energy: -21.860 tors. eta vs tors. theta energy: -46.026 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: 2 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -509.914471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.914471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.276441 (E_RNA) where: Base-Base interactions energy: -392.450 where: short stacking energy: -143.411 Base-Backbone interact. energy: -0.731 local terms energy: -117.711422 where: bonds (distance) C4'-P energy: -13.869 bonds (distance) P-C4' energy: -18.021 flat angles C4'-P-C4' energy: -28.093 flat angles P-C4'-P energy: -16.392 tors. eta vs tors. theta energy: -41.335 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.616 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -503.032573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.032573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.643327 (E_RNA) where: Base-Base interactions energy: -376.445 where: short stacking energy: -139.043 Base-Backbone interact. energy: 0.501 local terms energy: -128.699487 where: bonds (distance) C4'-P energy: -14.523 bonds (distance) P-C4' energy: -21.466 flat angles C4'-P-C4' energy: -31.282 flat angles P-C4'-P energy: -20.588 tors. eta vs tors. theta energy: -40.840 Dist. restrs. and SS energy: 1.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -609.227408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.227408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.383130 (E_RNA) where: Base-Base interactions energy: -444.072 where: short stacking energy: -173.306 Base-Backbone interact. energy: -0.000 local terms energy: -165.310627 where: bonds (distance) C4'-P energy: -28.557 bonds (distance) P-C4' energy: -27.668 flat angles C4'-P-C4' energy: -32.425 flat angles P-C4'-P energy: -27.208 tors. eta vs tors. theta energy: -49.453 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: 1 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -597.181199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.181199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.388796 (E_RNA) where: Base-Base interactions energy: -436.328 where: short stacking energy: -169.241 Base-Backbone interact. energy: -0.000 local terms energy: -162.497239 where: bonds (distance) C4'-P energy: -28.610 bonds (distance) P-C4' energy: -30.752 flat angles C4'-P-C4' energy: -30.881 flat angles P-C4'-P energy: -23.078 tors. eta vs tors. theta energy: -49.175 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.437 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -587.176077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.176077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.288481 (E_RNA) where: Base-Base interactions energy: -433.196 where: short stacking energy: -165.136 Base-Backbone interact. energy: -0.006 local terms energy: -154.108275 where: bonds (distance) C4'-P energy: -25.638 bonds (distance) P-C4' energy: -31.238 flat angles C4'-P-C4' energy: -31.325 flat angles P-C4'-P energy: -18.615 tors. eta vs tors. theta energy: -47.292 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -584.060410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.060410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.389172 (E_RNA) where: Base-Base interactions energy: -424.894 where: short stacking energy: -161.993 Base-Backbone interact. energy: -0.004 local terms energy: -159.491005 where: bonds (distance) C4'-P energy: -27.993 bonds (distance) P-C4' energy: -28.530 flat angles C4'-P-C4' energy: -31.933 flat angles P-C4'-P energy: -21.147 tors. eta vs tors. theta energy: -49.887 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: 469 Temperature: 1.100000 Total energy: -568.738581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.738581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.024280 (E_RNA) where: Base-Base interactions energy: -421.146 where: short stacking energy: -166.178 Base-Backbone interact. energy: -0.356 local terms energy: -147.522994 where: bonds (distance) C4'-P energy: -26.609 bonds (distance) P-C4' energy: -26.380 flat angles C4'-P-C4' energy: -33.073 flat angles P-C4'-P energy: -18.701 tors. eta vs tors. theta energy: -42.760 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -573.372578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.372578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.633875 (E_RNA) where: Base-Base interactions energy: -432.921 where: short stacking energy: -164.044 Base-Backbone interact. energy: -0.002 local terms energy: -140.710957 where: bonds (distance) C4'-P energy: -26.372 bonds (distance) P-C4' energy: -20.902 flat angles C4'-P-C4' energy: -29.495 flat angles P-C4'-P energy: -16.589 tors. eta vs tors. theta energy: -47.354 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: 5 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -567.754810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.754810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.954069 (E_RNA) where: Base-Base interactions energy: -422.029 where: short stacking energy: -164.356 Base-Backbone interact. energy: -0.014 local terms energy: -146.910723 where: bonds (distance) C4'-P energy: -23.166 bonds (distance) P-C4' energy: -24.719 flat angles C4'-P-C4' energy: -27.164 flat angles P-C4'-P energy: -22.347 tors. eta vs tors. theta energy: -49.515 Dist. restrs. and SS energy: 1.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -541.906988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.906988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.136401 (E_RNA) where: Base-Base interactions energy: -405.347 where: short stacking energy: -149.576 Base-Backbone interact. energy: -0.151 local terms energy: -136.638488 where: bonds (distance) C4'-P energy: -14.739 bonds (distance) P-C4' energy: -28.490 flat angles C4'-P-C4' energy: -32.276 flat angles P-C4'-P energy: -12.013 tors. eta vs tors. theta energy: -49.120 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -513.191208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.191208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.998290 (E_RNA) where: Base-Base interactions energy: -385.793 where: short stacking energy: -147.463 Base-Backbone interact. energy: -0.087 local terms energy: -129.750030 where: bonds (distance) C4'-P energy: -16.161 bonds (distance) P-C4' energy: -27.073 flat angles C4'-P-C4' energy: -30.573 flat angles P-C4'-P energy: -13.998 tors. eta vs tors. theta energy: -41.945 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.632 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -515.584567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.584567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.108838 (E_RNA) where: Base-Base interactions energy: -391.840 where: short stacking energy: -141.606 Base-Backbone interact. energy: 0.027 local terms energy: -124.295968 where: bonds (distance) C4'-P energy: -23.691 bonds (distance) P-C4' energy: -17.127 flat angles C4'-P-C4' energy: -28.290 flat angles P-C4'-P energy: -16.020 tors. eta vs tors. theta energy: -39.167 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)